In this research, we present the first steps taken towards a data-driven agent-based model (ABM) specifically designed for simulating infectious disease dynamics in Greece. Amidst the ongoing COVID-19 pandemic caused by SARS-CoV-2, this research holds significant importance as it can offer valuable insights into disease transmission patterns and assist in devising effective intervention strategies. To the best of our knowledge, no similar study has been conducted in Greece. We constructed a prototype ABM that utilizes publicly accessible data to accurately represent the complex interactions and dynamics of disease spread in the Greek population. By incorporating demographic information and behavioral patterns, our model captures the specific characteristics of Greece, enabling accurate and context-specific simulations. By using our proposed ABM, we aim to assist policymakers in making informed decisions regarding disease control and prevention. Through the use of simulations, policymakers have the opportunity to explore different scenarios and predict the possible results of various intervention measures. These may include strategies like testing approaches, contact tracing, vaccination campaigns, and social distancing measures. Through these simulations, policymakers can assess the effectiveness and feasibility of these interventions, leading to the development of well-informed strategies aimed at reducing the impact of infectious diseases on the Greek population. This study is an initial exploration toward understanding disease transmission patterns and a first step towards formulating effective intervention strategies for Greece.

On February 24, 2022 Russia started the full-scale invasion of Ukraine, which created an unprecedented number of refugees. To estimate the influence of this humanitarian disaster on the COVID-19 pandemic dynamics, the averaged daily numbers of cases and reproduction numbers in Ukraine, the UK, Poland, Germany, the Republic of Moldova, and in the whole world were calculated for the period February-April 2022. The registered numbers of cases were compared with ones calculated with the use of the generalized SIR-model and corresponding parameter identification procedure for the previous epidemic waves in Ukraine, Poland, Germany, and the world. Since before February 24, 2022 the estimation of the number of infectious persons per capita in Ukraine 3.6 times exceeded the global figure, the increase of the number the new cases and the pandemic duration was expected. In March 2022 the increase of the averaged number of new cases in the UK, Germany, and worldwide was visible. A simple formula to estimate the effective reproduction number based on the smoothed accumulated numbers of cases is proposed. The results of calculations agree with the figures presented by John Hopkins University and demonstrate a short-term growth of the reproduction number in the UK, Poland, Germany, Moldova, and worldwide in March 2022.

This article lays the foundation for Extended Relativity (ER) – a unified geometric approach to the electromagnetic and gravitational field and relativistic dynamics in them. We explain here the basic tenets of ER, including the influenced spacetime of an object and the Extended Principle of Inertia. These two new ideas enable a unified theory of these fields. We introduce local scaling functions for describing the geometry of a spacetime influenced by a field and construct a simple, universal local scaling function which unifies electromagnetism and gravity. We recover the full electromagnetic theory, including Maxwell’s equations. For gravitation, ER passes all of the tests of General Relativity. Despite the non-linearity of relativistic gravitation, we obtain a method of combining fields from multiple sources. Finally, we identify the differences in the relativistic treatment of the electromagnetic field by Special Relativity and of the gravitational field by General Relativity and indicate how these differences are resolved in ER.

This article presents a concise survey of basic discrete and semi-discrete nonlinear models which produce two- and three-dimensional (2D and 3D) solitons, and a summary of main theoretical and experimental results obtained for such solitons. The models are based on the discrete nonlinear Schrödinger (DNLS) equations and their generalizations, such as a system of discrete Gross-Pitaevskii (GP) equations with the Lee-Huang-Yang corrections, the 2D Salerno model (SM), DNLS equations with long-range dipole-dipole and quadrupole-quadrupole interactions, a system of coupled discrete equations for the second-harmonic generation with the quadratic (χ⁽²⁾) nonlinearity, a 2D DNLS equation with a superlattice modulation opening mini-gaps, a discretized NLS equation with rotation, a DNLS coupler and its PT-symmetric version, a system of DNLS equations for the spin-orbit-coupled (SOC) binary Bose-Einstein condensate, and others. The article presents a review of basic species of multidimensional discrete modes, including fundamental and vortex solitons, their bound states, gap solitons populating mini-gaps, symmetric and asymmetric solitons in the conservative and PT-symmetric couplers, cuspons in the 2D SM, discrete SOC solitons of the semi-vortex and mixed-mode types, 3D discrete skyrmions, and some others.

Heat dissipation from Li-ion batteries is a potential safety issue for large-scale energy storage applications. Maintaining low and uniform temperature distribution, and low energy consumption of the battery storage is very important. We studied the fluid dynamics and heat transfer phenomena of a single cell, 16-cell modules, battery packs, and cabinet through computer simulations and experimental measurements. The results show that the temperature distribution of single cell is relatively uniform when the cell is facing the air flow. In a module, very high air flow rate and large gap between the cells can reduce the cell temperature. A pack with a good thermally conductive case is very important to ensure good heat dissipation of the battery module. Due to limited space in the cabinet, additional air inlets and outlets can be opened outside of the cabinet to slightly lower the pack temperature. Installing fins outside the cabinet can also slightly reduce the temperature inside the cabinet. Liquid cooling medium, such as water, is much better than the air-cooling medium.

Efficient implementation of clean energy technologies, including pioneering solutions like mobile solar PV systems mounted on trailers (MSPT), is pivotal for addressing energy challenges, especially in regions with constrained power grid access. This endeavour is vital for meeting escalating elec-tricity demands and aligning with the UN Sustainable Development Goal (SDG) aimed at ensuring dependable and sustainable energy provision in developing countries. This paper investigates the aerodynamic behaviour of a designed MSPT using numerical and experimental approaches. Spe-cifically, the study focuses on the effects of wind velocity and tilt angels on the drag and lift forces, as well as drag and lift coefficients on the panel used in the MSPT system. Additionally, the overall wind force acting on the entire MSPT (including 9 large solar PV panels) was examined, considering the combined effects of wind flow and the system's geometry. The simulations were conducted using ANSYS-Fluent software and experimental testing was performed utilizing scaled-down models to validate the accuracy of the simulation. The insights and the knowledge from this study can be utilized to optimize the design, installation, and operation of such systems, ultimately enhancing their performance, reliability, and paving ways for further improvements in mobile solar PV technology.

Shut-in after fracturing is generally adopted for wells in shale oil reservoirs, and imbibition occurring in matrix nanopores has been proven as an effective way to improve recovery. In this research, the molecular dynamics (MD) simulation was used to investigate the effects of wettability and pressure on nanopores imbibition during shut-in for a typical shale reservoir Jimsar. The results indicate that the microscopic advancement mechanism of the imbibition front is the competitive adsorption between “interfacial water molecules” at the imbibition front and “adsorbed oil molecules” on the pore wall. The essence of spontaneous imbibition involves the adsorption and aggregation of water molecules onto the hydroxyl groups on the pore wall. The flow characteristics of shale oil suggest that the overall push of the injected water to the oil phase is the main reason for the displacement of adsorbed oil molecules. Thus, shale oil especially the heavy hydrocarbon component in the adsorbed layer tends to slip on the walls. However, the weak slip ability of heavy components on the wall surface is an important reason that restricts the displacement efficiency of shale oil during spontaneous imbibition. The effectiveness of spontaneous imbibition is strongly dependent on the hydrophilicity of the matrix pore's wall. The better hydrophilicity of the matrix pore's wall facilitates higher levels of adsorption and accumulation of water molecules on the pore wall and requires less time for “interfacial water molecules” to compete with adsorbed oil molecules. During the forced imbibition process, the pressure difference acts on both the bulk oil and the boundary adsorption oil, but mainly on the bulk oil, which leads to the occurrence of wetting hysteresis. Meanwhile, shale oil still existing in the pore always maintains a good stratified adsorption structure. Because of the wetting hysteresis phenomenon, as the pressure difference increases, the imbibition effect gradually increases, but the actual capillary pressure gradually decreases and there is a loss in the imbibition velocity relative to the theoretical value. Simultaneously, the decline in hydrophilicity further weakens the synergistic effect of pressure difference because of the more pronounced wetting hysteresis. Thus, selecting an appropriate well pressure enables cost savings and maximizes the utilization of the formation's natural power for EOR.

Advanced methods of treatment are needed to fight the threats of virus-transmitted deseases and pandemics. Often they are based on an improved biophysical understanding of virus replication strategies and processes in their host cells. For instance, an essential component of the replication of the Hepatitis C virus (HCV) proceeds under the influence of non-structural HCV proteins (NSPs) that are anchored to the endoplasmatic reticulum (ER), such as the NS5a protein. The diffusion of NSPs has been studied by in-vitro fluorescence recovery after photobleaching (FRAP) experiments. The diffusive evolution of the concentration field of NSPs on the ER can be described by means of surface partial differential equations (sufPDE). Knodel et al, Viruses 2018, 10, 28 estimated the diffusion coefficient of the NS5a protein by minimizing the discrepancy of an extended set of sufPDE simulations and experimental FRAP time series data. Here, we provide a scaling analysis of the sufPDEs that describe the diffusive evolution of the concentration field of NSPs on the ER. This analysis provides an estimate of the diffusion coefficient that is based only on the ratio of the membrane surface area in the FRAP region and its contour length. The quality of this estimate is explored by comparison to numerical solutions of the sufPDE for a flat geometry and for ten different 3D embedded 2D ER grids that are derived from fluorescence z-stack data of the ER. Finally, we apply the new data analysis to the experimental FRAP time-series data analyzed in our previous paper, and we discuss the opportunities of the new approach.

Computational rhinology is a specialized branch of biomechanics leveraging engineering techniques for mathematical modelling and simulation to complement the medical field of rhinology. Computational rhinology has already contributed significantly to advancing our understanding of the nasal function, including airflow patterns, mucosal cooling, particle deposition, and drug delivery, and is foreseen as a crucial element in e.g. the development of virtual surgery as a clinical, patient-specific decision support tool. The current paper delves into the field of computational rhinology from a nasal airflow perspective, highlighting the use of computational fluid dynamics to enhance diagnostics and treatment of breathing disorders. The paper consists of three distinct parts – an introduction to and review of the field of computational rhinology, a review of published literature on in vitro and in silico studies of nasal airflow, and the presentation and analysis of previously unpublished high fidelity CFD simulation data of in silico rhinomanometry. While the two first parts of the paper summarize the current status and challenges in the application of computational tools in rhinology, the last part addresses the gross disagreement commonly observed when comparing in silico and in vivo rhinomanometry results. It is concluded that this discrepancy cannot readily be explained by CFD model deficiencies caused by poor choice of turbulence model, insufficient spatial or temporal resolution, or neglecting transient effects. Hence, alternative explanations such as nasal cavity compliance or drag effects due to nasal hair should be investigated.

Reservoir computing (RC) systems can efficiently forecast chaotic time series using nonlinear dynamical properties of an artificial neural network of random connections. The versatility of RC systems has motivated further research on both hardware counterparts of traditional RC algorithms and more efficient RC-like schemes. Inspired by the nonlinear processes in a living biological brain and using solitary waves excited on the surface of a flowing liquid film, in this paper we experimentally validate a physical RC system that substitutes the effect of randomness for a nonlinear transformation of input data. Carrying out all operations using a microcontroller with a minimal computational power, we demonstrate that the so-designed RC system serves as a technically simple hardware counterpart to the `next-generation’ improvement of the traditional RC algorithm.

In this paper we study the influence of a small group of agents (i.e., a lobby) who is trying to spread a rumor in a population using the well known model suggested by Galam. In particular, lobbies are modeled as subgroups of people who strategically choose their seating in the social space in order to protect their opinion and influence the others. We consider different social gatherings and simulate the opinion dynamics comparing situations in which a lobby is present to those without lobby. Our results show how the lobby can influence the opinion dynamics in terms of the prevailing opinion and the mean time to reach unanimity. The approach we follow overcomes some of the issues that behavioral economics and psychology have recently encountered in terms of replicability. This approach relates to the methodological revolution which is slowly changing the perspective in psychology.

The Hollow fiber membrane contactor (HFMC) is an intensification process that combines membrane and absorption technologies, being a technology in expansion, so the dynamics of this process is crucial for an increase in industrial scale-up. In this manuscript a rigorous dynamic model of an HFMC is developed and simulated in Python software for the absorption of post-combustion CO2 using a monoethanolamine (MEA) solution, which was validated using available data in literature in steady state. Dynamic simulations were performed to analyze the model's capability to predict the effect of disturbances on the responses of CO2 capture ratio and loading. Four distinct experiments were conducted by step changes and pulse disturbances at the following variables: gas and liquid volumetric flow rates, CO2 composition in flue gases, and CO2 lean load. The gas phase showed a faster response compared to the liquid. The CO2 capture ratio and rich loading presented opposite responses when disturbing both liquid flows, and for the composition and lean loading variations, the capture ratio presented an inverse response characteristic, while the loading showed a delayed response. As the model proved to be capable of returning to the reference state, it can potentially be used for control studies purposes.

This paper considers a nonlinear model for population dynamics with age structure. The fertility rate with respect to age is non constant and has the form proposed by . Moreover, its multiplicative structure and the multiplicative structure of mortality makes the model separable. In this setting it is shown that the number of births in unit time is given by a system of nonlinear ordinary differential equations. The steady state solution together with the equilibrium solution is found explicitly.

Generating early warning signals of reduced resilience in ecosystems is crucial for conservation and management endeavors. However, the practical implications of such early warning signal systems are still limited by the lack of data and uncertainties associated with predicting complex systems such as ecosystems. This research aims to investigate the feasibility of developing an early warning system capable of identifying an upcoming critical transition within mangrove forest ecosystems. Using time series analysis of remote sensing images, the resilience of mangrove forests was explored across two distinct study sites. One site (Qeshm Island) has been adversely affected by land-use and land-cover changes, while the other (Gabrik) serves as a reference ecosystem. The study uses data from the Moderate Resolution Imaging Spectroradiometer (MODIS) satellite to quantify three remotely sensed indices: the Normalized Difference Vegetation Index (NDVI), the Modified Normalized Difference Water Index (MNDWI), and the Modified Vegetation Water Ratio (MVWR). In addition, Landsat data has been used to explore temporal alterations in land-use and land cover. To identify early warning signals, indicators such as autocorrelation (acf(1)), standard deviation (SD), and skewness (SK) are applied. The findings indicate a signal of reduced resilience by a significant increase in NDVI statistical metrics (acf(1): 0.50, SD: 0.9). Although MNDWI showed significant early warning signals in Qeshm Island (acf(1); 0.86, SD: 0.90), it provided a false alarm in the reference study site. MVWR failed to generate early warning signals of reduced resilience (acf(1); -0.100, SD: -0.07, SK: -0.21). Land-use land-cover change may explain reduced resilience in the forests. This study not only emphasizes the potential of remote sensing in monitoring the state of mangrove forests but also contributes to advancing our understanding of ecosystem dynamics. The findings of this study can be integrated with ecosystem management tools to enhance the effectiveness of conservation efforts aimed at safeguarding mangroves. This is the first report of the successful application of remote sensing in generating early warning signals of reduced resilience within mangrove forests in the Middle East.

Recognizing trust as a pivotal element for success within Human-Robot Collaboration (HRC) environments, this article examines its nature, exploring the different dimensions of trust, analysing the factors affecting each of them, and proposing alternatives for trust measurement. To do so, we designed an experimental procedure involving 50 participants interacting with a modified 'Inspector game' while we monitor their brain, electrodermal, respiratory, and ocular activities. This procedure allowed us to map dispositional (static individual baseline) and learned (dynamic, based on prior interactions) dimensions of trust considering both demographic and psychophysiological aspects. Our findings challenge traditional assumptions regarding the dispositional dimension of trust and establish clear evidence that the first interactions are critical for the trust-building process and the temporal evolution of trust. By identifying more significant psychophysiological features for trust detection and underscoring the importance of individualized trust assessment, this research contributes to understanding the nature of trust in HRC. Such insights are crucial for enabling more seamless human-robot interaction in collaborative environments.

Stratified Taylor Couette Flow (STCF) undergoes transient growth. Recent studies have shown that there exists transient amplification in the linear regime of counter-rotating STCF. It is reported that as Gr increases, the maximum amplification factor ($G_0$) initially decays before it eventually starts growing after reaching a certain critical value Gr$_{c}$. Assuming other parameters of the model are kept constant, the value Gr$_{c}$ changes with respect to different speed ratios of the cylinders. The observed decay/growth pattern of $G_0$ is attributed to the interplay between the induced shear and buoyancy. In this study, the mechanism that triggers this observed pattern is investigated. The kinetic budget of the optimal transient perturbation is analysed numerically to simulate the interaction of the shear production (SP), buoyancy production (BP) and other energy components that contributes to the total optimal transient kinetic energy. These contributions affect the total energy by influencing the perturbation to extract kinetic energy (KE) from the mean flow. The decay of $G_0$ resulted from the positive amplification of both BP and SP, while the growth is attributed to the negative and positive amplification of BP and SP, respectively. The optimal SP is positively amplified, implying that there is the possibility of constant linear growth. These findings agree with the linear growth rate for increasing values of Gr.

The automotive industry has witnessed a significant push towards increased fuel efficiency and reduced carbon emissions. Among many factors influencing overall vehicle efficiency, aerodynamic drag is a critical consideration, accounting for a substantial portion of fuel consumption. Our investigation focused on the drag coefficients of three prominent 2023 passenger car models – the Toyota Corolla, Hyundai Elantra, and Kia Soul. Using ANSYS Fluent to perform computational fluid dynamics, we demonstrated an inverse correlation between drag force and gas mileage, underlining the significance of aerodynamic design in fuel efficiency. Notably, the Hyundai Elantra emerged as the most aerodynamically efficient of the three vehicles, followed closely by the Toyota Corolla. In contrast, the boxier-designed Kia Soul exhibited significantly higher drag coefficients and drag forces, rendering it the least efficient of the trio. These findings emphasize the importance of environmental factors in car design. Shaping aerodynamic profiles directly impacts fuel efficiency, stability, and overall performance.

Atomic force microscopes are used, beside their principal function as surface imaging tools, in surface manipulation and measurement of interfacial properties. In particular, they can be modified to measure lateral friction forces that occur during the sliding of the tip against the underlying substrate. However, the shape, size, and deformation of the tips profoundly affect the measurements in a manner that is difficult to predict. In this work, we investigate the contribution of these effect to the magnitude of the lateral forces during sliding. The surface substrate is chosen to be few-layer AB-stacked graphene surface whereas the tip is initially constructed from face-centered cubic gold. In order to separate the effect of deformation from shape, rigid tips of three different shapes were considered first, namely a cone, a pyramid and a hemisphere. The shape was seen to dictate all aspects of the interface during sliding, from temperature dependence to stick-slip behavior. Deformation was investigated next by comparing a rigid hemispherical tip to one of identical shape and size but with all but the top three layers of atoms free to move. The deformation, as also verified by an indentation analysis, occurs by means of the lower layers collapsing on the upper ones, thereby increasing the contact area. This collapse mitigates the friction force and decreases it with respect to the rigid tip for the same vertical distance. Finally, the size effect is studied by means of calculating the friction forces for a much larger hemispherical tip whose atoms are free to move. In this case, the deformation is found to be much smaller but the stick-slip behavior is much more clearly seen.

We investigated the prevalence and genetic diversity of Wolbachia pipientis strains in Aedes albopictus populations in Greece. Using a combination of PCR and Sanger sequencing techniques, we genotyped Wolbachia strains in 105 mosquitoes collected across eight different prefectures in 2021. We found a high prevalence of Wolbachia in both male (90%) and female (97%) mosquitoes. Among the infected samples, 84% had double infections with both wAlbA and wAlbB strains, while 16% had infections with only wAlbB. Our comparison of the Multi-Locus Sequence Typing (MLST) profile, employing gatB-coxA-hcpA-ftsZ-fbpA genotyping, revealed a single MLST profile for each wAlbA and wAlbB strain in Greek populations. The same MLST profiles were also reported in populations from China, Russia, and Argentina, suggesting low levels of global diversity in wAlbA and wAlbB strains. Furthermore, our results indicated a significant association between temperature and the prevalence of single infections (P = 6.498E-07), with higher temperatures correlating with an increased likelihood of single infections. Although male-bias showed a tendency towards single infections, the effect was marginally non-significant (P = 0.053). These results were confirmed using a bootstrap-with-replacement analysis approach. Overall, our findings offer novel insights into the distribution and species diversity of Wolbachia strains in Greek Ae. albopictus populations, emphasizing the importance of understanding the short-term plastic and adaptive responses of these organisms to environmental stressors and rapid climate change.

This study proposes a customized industrial nozzle for generating impulsive air jets. It is installed on an automatic machine where wine caps are stacked and shot consecutively into a rotating cylinder by an air jet. This process is very noisy; hence, this study aimed to investigate possible geometric variations of the nozzle that can reduce the emitted noise. First, the nozzle was tested in a laboratory to measure the air consumption at different supply pressures. Subsequently, 3D models of the nozzle and its variations were created and used for computational fluid dynamics simulations. Different boundary conditions were set, first to validate the model and compare it with the experimental test results, and then to simulate the real working conditions and determine the geometry that is less noisy while maintaining the velocity peak. Among the various possibilities, shortening the final ducts of the nozzle appears to be the most promising solution. These modified nozzles could be easily added to current machines to provide immediate benefits, and this study represents a promising start for action on other machines where this type of device is present.

This cross-sectional study investigates the impact of Virtual Private Networks (VPNs) on Nigerians during the 2021 Twitter ban, prompted by the Nigerian government's suspension of Twitter operations following the deletion of a tweet by the President. The study aims to analyze the frequency and awareness of VPN and Twitter usage among Nigerians during the ban, addressing specific objectives. Employing a survey research method, data was collected from 400 respondents through online and offline questionnaires. Descriptive statistical tools were used for data analysis, revealing significant findings. Results indicate a substantial decrease in Twitter usage during the ban, with IPVanish emerging as the preferred VPN brand. The study also highlights an increase in VPN awareness post-ban, emphasizing the need for educational initiatives. The demographic analysis reveals a dominant age group of 21 to 25 among social media users. Overall, the research underscores the complex interplay between social media dynamics, VPN adoption, and demographic factors, emphasizing the importance of nuanced regulatory approaches and ongoing user education in Nigeria's online landscape.

Coarse-grained molecular dynamics simulations are employed to investigate spatiotemporal evolution of vesicles (polymersomes) via self-assembly of randomly distributed amphiphilic diblock copolymers in water. Vesiculation pathway consists of several intermediate structures such as spherical/rodlike aggregates, wormlike micelles, lamellae, and cavities. Lamella to vesicle transition occurs at a constant aggregation number and is accompanied by a reduction in the solvent accessible surface area. Simulation predictions are in qualitative agreement with the mechanism of vesicle formation in which the unfavorable hydrophobic interactions between water molecules and polymer segments along the edge of the lamella are eliminated at the expense of gaining curvature energy. However, rod-lamella-vesicle transition is accompanied by an increase in copolymer packing density. Hence, the change in the surface area accompanying vesiculation predicted by the simulations is significantly lower than theoretical estimates. Changes in information entropy, quantified by the expectation of the logarithm of the probability distribution function of the segmental stretch parameter s, defined as the difference between the maximum and instantaneous segmental extension, are statistically insignificant along the vesiculation pathway. For rods, lamellae and polymersomes, s follows a log normal distribution. This is explained based on the configurational dynamics of a single diblock chain in water.

This comprehensive research investigates the multifaceted role of integration in modern education systems, aiming to advance educational equity and inclusivity.Introduction: The introduction sets the stage by delineating the historical evolution of integration in education, highlighting pivotal milestones, and contextualizing the current discourse on fostering inclusive learning environments.Materials and methods: This section details the research design, participant selection criteria, and data collection methods. By employing a mixed-methods approach, combining surveys, interviews, and observations, the study seeks to capture the complexities of integration. Results: Presenting the results entails a meticulous examination of the impact of integration on academic outcomes and social dynamics within educational settings. Statistical analyses and qualitative insights converge to reveal the nuanced relationships between integration practices and student experiences. Discussion: The discussion section critically analyzes the findings in the context of existing literature, offering insights into the broader implications of integration. By addressing challenges and barriers identified during the study, the discussion aims to guide educators, administrators, and policymakers in navigating the complexities of integrating diverse student populations effectively. Conclusions: The concluding section synthesizes the key findings, emphasizing their significance in advancing educational equity through integration. Recommendations are made for educators, policymakers, and researchers to leverage the transformative potential of integration. The section acknowledges study limitations, calls for future research directions, and concludes with a resounding commitment to fostering an inclusive educational system that reflects the principles of equity and social justice.

Stabilization of a G-quadruplex (G4) in the promotor of the c-MYC proto-oncogene leads to inhibition of gene expression, and it thus represents a potentially attractive new strategy for cancer treatment. However, most G4 stabilizers show little selectivity among the many G4s present in the cellular complement of DNA and RNA. Intriguingly, a crescent-shaped cell-penetrating thiazole peptide, TH3, preferentially stabilizes the c-MYC G4 over other promotor G4s, but the mechanisms leading to this selective binding remain obscure. To investigate these mechanisms at the atomic level, we performed an in silico comparative investigation of the binding of TH3 and its analogue TH1 to the G4s from the promotors of c-MYC, c-KIT1, c-KIT2, and BCL2. Molecular docking and molecular dynamics simulations, combined with in-depth analyses of non-covalent interactions and bulk and per-nucleotide binding free energies, revealed that both TH3 and TH1 can induce the formation of a sandwich-like framework through stacking with both the top and bottom G-tetrads of the c-MYC G4 and the adjacent terminal capping nucleotides. This framework produces enhanced binding affinities for the c-MYC G4 relative to other promotor G4s, with TH3 exhibiting an outstanding binding priority. Van der Waals interactions were identified to be the key factor in complex formation in all cases. Collectively, our findings fully agree with available experimental data. Therefore, the identified mechanisms leading to specific binding of TH3 towards the c-MYC G4 provide valuable information to guide the development of new selective G4 stabilizers.

This article critically examines Warren Bennis's understanding of leadership, with a particular focus on the overlooked aspect of followship. While Bennis's theories have greatly influenced the leadership discourse, their limited consideration of follower perspectives raises crucial concerns. By exploring the intersection of leadership and followship, this article uncovers the gaps in Bennis's approach and emphasizes the need for a more integrative understanding of leadership dynamics. Through a comprehensive analysis of existing literature, this article aims to contribute to a more nuanced and holistic viewpoint on leadership, highlighting the importance of follower perspectives in effectively sustaining leadership excellence.

This study addresses the central question that how can a precise measurement of the gluon Parton Distribution Function (PDF) be attained, thereby enhancing our understanding of the intricate quark-gluon composition within nucleons? Through a dual approach involving Quantum Chromodynamics (QCD) and high-energy particle collisions, the research combines computational tools and experimental techniques, focusing on protons and neutrons. Scattering experiments and advanced detectors are utilized to probe nucleon structure. Theoretical frameworks like QCD equations and the Momentum Sum Rule investigate Parton Distribution Functions at specific momentum fractions and energy scales. The primary goal is to achieve an accurate measurement of the gluon PDF, crucial for unraveling strong force complexities and internal nucleon dynamics. The study's theoretical plots and equations illustrate hypothetical behaviors of gluon distribution, quark distribution, and splitting functions, contributing to a deeper understanding of fundamental particles.

This research provides a computationally efficient numerical tool for predicting 3-D turbulent flows over hydrofoils. It addresses a gap in existing numerical methods by extending the capabilities of the laminar VIScous Vorticity Equation (VISVE) solver to handle 3-D turbulent flow scenarios. The implementation integrates the k − ω SST model into the 3-D VISVE solver using the Finite Volume Method (FVM), extending its capability to handle turbulent flows. The turbulence model is also parallelized to improve computational efficiency. The application of the newly developed model to 3-D hydrofoil cases expands its scope and serves as preparatory work for future rotational propeller applications. Rigorous testing includes a convergence analysis concerning grid numbers and time step sizes, and validation against a Reynolds-Averaged Navier-Stokes (RANS) solver ensures the reliability and accuracy of the enhanced VISVE solver for turbulent flow simulations. The turbulent VISVE solver offers advantages such as reduced computational domain and costs through a vorticity-based approach. Turbulence concentration within boundary layers and free shear flows does not compromise the advantages of the small computational domain. The simplified meshing process, automatically generated by denoting the number of panels on the hydrofoil, makes the solver accessible for researchers and engineers.

Pathogens such as bacteria, fungi and viruses are important components of soil and aquatic communities, where they can benefit from decaying and living organic matter, and may opportunistically infect human and animal hosts. One-third of human infectious diseases is constituted by sapronotic disease agents that are natural inhabitants of soil or aquatic ecosystems. They are capable of existing and reproducing in the environment outside of the host for extended periods of time. However, as ecological research on sapronosis is infrequent and epidemiological models are even rarer, very little information is currently available. Their importance is overlooked in medical and veterinary research, as well as the relationships between free environmental forms and those that are pathogenic. Here, using dynamical models in realistic aquatic metacommunity systems, we analyze sapronosis transmission, using the human pathogen Mycobacterium ulcerans that is responsible for Buruli ulcer. Our work constitutes the first set of metacommunity models of sapronotic disease transmission, and is highly flexible for adaptation to other types of sapronosis. The importance of sapronotic agents on animal and human disease burden needs better understanding and new models of sapronosis disease ecology to guide the management and prevention of this important group of pathogens.

Pharmaceutical aerosols play a key role in the treatment of lung disorders, but also systemic diseases, due to their ability to target specific areas of the respiratory system (RS). This article focuses on identifying and clarifying the influence of various factors involved in the generation of aerosol micro- and nanoparticles on their regional distribution and deposition in the RS. Attention is given to the importance of process parameters during aerosolization of liquids or powders and the role of aerosol flow dynamics in RS. The interaction of deposited particles with the fluid environment of the lung is also pointed out as an important step in the mass transfer of the drug to the RS surface. The analysis presented highlights the technical aspects of preparing the precursors to ensure that the properties of the aerosol are suitable for a given therapeutic target. Analyzing existing technical limitations, several potential strategies for enhancing the efficiency of targeted therapeutic delivery to or through the respiratory system are identified and presented, including the use of smart inhaling devices incorporating AI algorithms.

Discrete-time architectures offer a distinct advantage over their continuous counterparts, as they can be seamlessly implemented on embedded hardware without the necessity for discretization processes. Yet, because of the difficulty of ensuring Lyapunov difference expressions, their designs, which are based on quadratic Lyapunov-based frameworks, are highly complex. As a result, various existing continuous-time results using adaptive control methods to deal with system uncertainties and coupled dynamics in agents of a multiagent system cannot be directly applied to the discrete-time context. Furthermore, compared to their continuous-time equivalent, discrete-time information exchange based on periodic time intervals is more practical in the control of multiagent systems. In this paper, we first introduce a discrete-time adaptive control architecture designed for uncertain scalar multiagent systems without coupled dynamics as a preliminary result. We then introduce another discrete-time adaptive control approach for uncertain multiagent systems in the presence of coupled dynamics. Our approach incorporates observer dynamics to manage unmeasurable coupled dynamics, along with a user-assigned Laplacian matrix to induce cooperative behaviors among multiple agents. Our solution includes Lyapunov analysis with logarithmic and quadratic Lyapunov functions for guaranteeing asymptotic stability with both controllers. To demonstrate the effectiveness of the proposed control architectures, we provide an illustrative example.

‘Inner mitochondrial membrane peptidase 2 like’ (IMMP2L) is a nuclear encoded mitochondrial peptidase that has been conserved through evolutionary history as has its target enzyme ‘mitochondrial glycerol phosphate dehydrogenase 2’ (GPD2). IMMP2L is known to cleave the mitochondrial transit peptide from GPD2 and another nuclear encoded mitochondrial respiratory related protein cytochrome C1 (CYC1). However, it is not known whether IMMP2L peptidase activates or alters the activity or respiratory related functions of GPD2 or CYC1. Previous investigations found compelling evidence of behavioural change in the Immp2lKD-/- KO mouse and in this study EchoMRI analysis found that many organs of the Immp2lKD-/- KO mouse were smaller and that the KO mouse had significantly less lean mass and overall body weight compared with wildtype littermates (p<0.05). Moreover, all of the organs analysed from the Immp2lKD-/- KO had lower relative levels of mitochondrial reactive oxygen species (mitoROS). The kidneys of the Immp2lKD-/- KO mouse displayed the greatest decrease in mitoROS levels that were over 50% less compared with wildtype litter mates. Mitochondrial respiration was also lower in the kidney of the Immp2lKD-/- KO mouse compared with other tissues when using succinate as the respiratory substrate, whereas respiration was similar to wildtype when glutamate was used as substrate. When glycerol-3-phosphate (G3P) was used as the substrate for Gpd2 we observed ~20% and ~7% respective decreases in respiration in female and male Immp2lKD-/- KO mice over time. Together these findings suggest that the respiratory related functions of mGpd2 and Cyc1 have been compromised to different degrees in different tissues in the Immp2lKD-/- KO mouse. Structural analyses using AlphaFold2-Multimer further predicted that the interaction between Cyc1 and mitochondrial encoded cytochrome b (Cyb) in Complex III had been altered as had the homodimeric structure of the mGpd2 enzyme within the inner mitochondrial membrane of the Immp2lKD-/- KO mouse. mGpd2 functions as an integral component of the glycerol phosphate shuttle (GPS) which positively regulates both mitochondrial respiration and glycolysis. Interestingly, we found that nonmitochondrial respiration (NMR) was also dramatically lowered in the Immp2lKD-/- KO mouse. Primary mouse embryonic fibroblast (MEF) cell lines derived from the Immp2lKD-/- KO mouse displayed a ~27% decrease in total respiration comprised of a ~50% decrease in NMR and a ~12% decrease in total mitochondrial respiration where the latter was consistent with the decreases in substrate specific mitochondrial respiration reported here. This study is the first to report the role of Immp2l in enhancing Gpd2 structure and function, mitochondrial respiration, nonmitochondrial respiration, organ size and homeostasis.

An approach based on the OpenFOAM library has been developed to solve a high-speed, multicomponent mixture of a reacting, compressible flow. This work presents comprehensive validation of the newly developed solver called compressibleCentralReactingFoam with different supersonic flows, including shocks, expansion waves, and turbulence-combustion interaction. The comparisons of the simulation results with experimental and computational data confirm the fidelity of this solver for problems involving multicomponent high-speed reactive flows. The gas dynamics of turbulence-chemistry interaction are modeled using a partially-stirred reactor formulation and provide promising results to better understand the complex physics involved in supersonic combustors. A time-scale analysis based on local Damköhler numbers reveals different regimes of turbulent combustion. In the core of the jet flow, the Damköhler number is relatively high indicating that the reaction time scale is smaller than the turbulent mixing time scale. This means that the combustion is controlled by turbulent mixing. In the shear layer, where the heat release rate and the scalar dissipation rate have the highest value, the flame is stabilized due to finite rate chemistry with small Damköhler numbers and a high fraction of fine structure. This solver allows three-dimensional gas dynamic simulation of high-speed multicomponent reactive flows relevant to practical combustion applications.

Gradual disability worsening in Multiple Sclerosis (MS) is indicative of confirmed progression that mostly involves progression independent of relapse activity (PIRA) and is associated with neurodegeneration. Insights from pathology reveal grey matter involvement (neocortex, hippocampus, spinal cord, and deep grey matter structures) and microglia activation in early stages of MS. Cortical lesions result in thinning and atrophy and are considered accurate predictors of disability progression and cognitive decline.Neuroimaging biomarkers, such as high-resolution 7T MR images and TSPO-PET, have been examined for the detection of cortical pathology linked to cognitive deficits and thus progression, but are limited in clinical practice due to availability, time constraints, and cost.Electroencephalography (EEG) emerges as a non-invasive, cost-effective tool that reflects cortical activity in MS. Its potential in monitoring cognitive impairment is explored by focusing on nonlinear EEG analysis. The MuST PREDICT^TM project aims to extract linear and nonlinear EEG features, investigating their role in predicting disease progression and optimizing treatment. The study employs retrospective, cross-sectional, and prospective designs, utilizing EEGs from various MS forms, cognitive assessments, serum/cerebrospinal fluid biomarkers and neuroimaging. The methodology involves time-based and spectral feature extraction, employing artificial intelligence classifiers and brain criticality-based approaches.The conceptual framework of an innovative modality is herein presented, that would EEG for early MS progression detection. Standardization of the methodology could lead to the creation of a digital tool for better prognostication and treatment strategy optimization.

This research presents a novel Customised Load Adaptive Framework (CLAF) for fault classifica-tion in Induction Motors (IMs), utilizing the Machinery Fault Prevention Technology (MFPT) Bearing Dataset. CLAF represents a pioneering approach that extends traditional fault classification methodologies by accounting for load variations and dataset customization. Through a meticulous two-phase process, it unveils load-dependent fault subclasses that have not been readily identified in traditional approaches. Additionally, new classes are created to accommodate the dataset's unique characteristics. Phase 1 involves the exploration of load-dependent patterns in time and frequency domain features using one-way Analysis of Variance (ANOVA) ranking and validation via bagged tree classifiers. In Phase 2, CLAF is applied to identify mild, moderate, and severe load-dependent fault subclasses through optimal Continuous Wavelet Transform (CWT) selection through Wavelet Singular Entropy (WSE) and CWT energy analysis. The results are compelling, with a 96.3% classification accuracy achieved when employing a wide neural network to classify proposed load-dependent fault subclasses. This underscores the practical value of CLAF in en-hancing fault diagnosis in IMs and its future potential in advancing IM condition monitoring.

A proposed interpretation of the characteristics and causes of the variation in science dynamics for technological evolution is described. The theoretical approach focuses on variability in research topics that guide scientific and technological evolution. Statistical method verifies the proposed approach by applying entropy, measures of dispersion and variance decomposition. The statistical evidence, using data of four main research fields in quantum technologies, suggests the following empirical properties: a) the growth of heterogeneity in research topics is inversely proportional to the age of research fields: recent research fields have a higher variability between topics with uncertainty in evolutionary dynamics, whereas older research fields have a lower variability and more concentration in specific research topics with stable evolution towards clear directions; b) the nature of research fields has a systematic effects in variability guiding the evolution of technologies. The theoretical approach and findings clarify main characteristics and causes of the evolution of science and technologies considering the underlying homogeneity or heterogeneity in research topics, providing main implications to improve the scientific and technological forecasting that may support appropriate R&D investments towards promising research fields and technologies

The effects of anisotropic properties (wettability and roughness) on microgroove surfaces in pool boiling heat transfer using Novec-7100 as a working fluid were experimentally investigated. The idea of introducing the concept of anisotropic wettability in boiling experiments draws inspiration from biphilic surfaces. The investigation is also motivated by two-phase immersion cooling, which involves phase-change heat transfer by using dielectric liquid as a working fluid. Very few studies have focused on the effects of surfaces with anisotropic properties on boiling performance. Thus, this study aims to examine the pool boiling heat transfer performance on surfaces with microgroove-induced anisotropic properties under the saturation condition. A femtosecond laser–texturing method was employed to create microgroove surfaces with different groove spacing. The results indicated that anisotropic properties affected the heat transfer coefficient and critical heat flux. Relative to the plain surface, microgroove surfaces enhanced the heat transfer performance due to the increased number of bubble nucleation sites and higher bubble detachment frequency. An analysis of bubble dynamics under different surface conditions was conducted with the assistance of high-speed images. The microgroove surface with groove spacing of 100 μm maximally increased the BHTC by 37% compared to the plain surface. Finally, the CHF results derived from experiments were compared with related empirical correlations. Good agreement was achieved between the results and the prediction correlation.

Robots in space are necessarily extremely light and lack structural stiffness resulting in natural frequencies of resonance so low as to reside inside the attitude controller’s bandwidth. A variety of input trajectories can be used to drive a controller’s attempt to ameliorate the control-structural interactions where feedback is provided by low-quality, noisy sensors. Traditionally, step functions are used as the ideal input trajectory. However, step functions are not ideal in many applications, as they are discontinuous. Alternative input trajectories are explored in this manuscript and applied to an example system that includes a flexible appendage attached to a rigid main body. The main body is controlled by a reaction wheel. The equations of motion of the flexible appendage, rigid body, and reaction wheel are derived. A feedback controller is developed to account for the rigid body modes. Additional filters are added to compensate for the system’s flexible modes. Sinusoidal trajectories are autonomously generated to feed the controller. Whiplash compensation is additionally implemented for comparison. The control method without random errors with the smallest error is the sinusoidal trajectory method, which showed a 97.39% improvement when compared to the baseline response when step trajectories were commanded, while the sinusoidal method was inferior to traditional step trajectories when sensor noise and random errors were present.

Recently, more wind turbine systems are being installed in deep waters far from the coast. Several concepts of floating wind turbine systems (FWTSs) are developed, among which the semisubmersible platform, due to its applicability in different water depths, good hydrodynamic performance, and facility in the installation process, constitutes the most explored technology compared to the others. However, a significant obstacle to the industrialization of this technology is a design of a cost-effective FWTS, which can be achieved by optimizing the geometry, size and weight of the floating platform, along with the mooring system. This is only possible by selecting a method capable of accurately analyzing the FWTS coupled hydro-aero-structural dynamics at each design stage. Accordingly, this paper aims at providing a detailed overview of the most common coupled numerical and physical methods, including their basic assumptions, formulations, limitations, and costs, used for analyzing the dynamics of FWTSs, mainly those supported by a semisubmersible, to assist the choice of the most suitable method at each design phase of FWTSs. Finally, the article discusses possible future research to address challenges in modeling FWTSs dynamics that persist to date.

Prediabetes, a pivotal phase in glucose metabolism between normalcy and diabetes, exerts a profound influence on the aging process and the risk of age-related diseases. This comprehensive review delves into the intricate web of blood-based biomarkers that collectively expedite senescence, marking the transition from a state of health to age-related complications. Key findings underscore the significance of diverse biomarkers, such as telomere length, p16INK4a, senescence-associated secretory phenotype (SASP) factors, DNA methylation clocks, advanced glycation end products (AGEs), inflammatory and oxidative stress markers, circulating hormones, and additional factors like folate, B12, osteocalcin, and more. Not only do these biomarkers serve as indicators of senescence, but they actively fuel chronic inflammation, oxidative stress, and metabolic dysregulation, all of which contribute to accelerated aging. The implications of this understanding are profound, as prediabetes emerges as a critical period in an individual's life, influencing various physiological systems, including the vascular and neural systems, metabolic functions, hormonal regulation, and bone health. Recognizing the profound influence of prediabetes on senescence provides a foundation for personalized intervention strategies to mitigate age-related complications and promote healthy aging. Future research directions call for a more diverse array of biomarkers, in-depth exploration of their roles, and the development of tailored precision medicine strategies to ensure a holistic understanding and effective management of prediabetes-induced senescence and its implications for aging. This knowledge has far-reaching implications for public health and clinical practice, emphasizing the need for early detection and intervention in prediabetic individuals to enhance the quality of life in an aging population with diverse needs.

The phenomenon of droplet impact on moving surfaces is widely observed in fields such as transportation, rotating machinery, and inkjet printing. Droplets exhibit non-axisymmetric behavior due to the motion of solid surfaces which significantly determines core parameters such as contact time, maximum spreading radius, and bounding velocity, thereby affecting the efficiency of related applications. In this study, we focus on kinetics and morphology of the non-axisymmetric bouncing behaviors for droplets impacting on a moving superhydrophobic surface (SHPS) within the normal (Wen) and tangential (Wet) Weber numbers. Considering the influences of moving surface on the contact area and contact time, the previous scaling formula for the horizontal velocity of droplets has been improved. Based on the velocity superposition hypothesis, we establish a theoretical model for the ratio of the maximum spreading radius at both ends depending on Wen and Wet. This research provides both experimental and theoretical evidence for understanding and controlling the non-axisymmetric behavior of droplets impacting on moving surfaces.

Recently, considerable work has been directed at development of a ultra-compact X-ray free-electron laser based on emerging techniques in high field cryogenic acceleration, with attendant dramatic improvements in electron beam brightness, and state-of-the-art concepts in beam dynamics, magnetic undulators, and X-ray optics. A full conceptual design of a 1 nm XFEL with a length and cost over an order of magnitude below current XFELs has resulted from this effort. This instrument has been developed with an emphasis on permitting exploratory scientific research in a wide variety of fields in a university setting. Concurrently, compact FELs are being urgently developed for use as an instrument to enable next generation chip manufacturing through use as a high flux, few-nm lithography source. This new role suggests consideration of XFELs to addressed urgently emerging demands in this sector, as identified by recent national need studies, for new radiation sources aimed at chip manufacturing: a coherent hard X-ray source which enables frontier metrology methods. Indeed, it has been shown that one may use coherent X-rays to perform 10 nm-class resolution surveys of macroscopic, cm-scale structures such as chips, using ptychographic laminography. As the XFEL is a very promising candidate for realizing such methods, we present here an analysis of the issues and likely solutions associated with extending the UCXFEL to harder X-rays (above 7 keV), much higher fluxes and levels of coherence, and methods of applying such a source for ptychographic laminography to micro-electronic device measurements. We discuss the development path to move the concept to rapid realization of a transformative FEL-based application, outlining FEL and metrology system challenges.

Molecular dynamics (MD) simulations present a sophisticated nano-scale computational approach that can play a critical role in material design for next generation batteries. One critical piece of information needed for MD simulations is the non-bonded potential parameters, which can be obtained through quantum mechanics (QM) calculations or experimental methods. However, experimental data is not available for exploratory and novel materials to derive the potential parameters. Also, the QM approach needs significant computational power and is too time consuming for large systems. On the other hand, current Artificial Intelligence techniques are faster, but they cannot be generalized across molecules and properties. As a result, there is a significant barrier to discovering and exploring new materials. Overcoming this barrier, in this work, we propose a Machine Learning (ML) based technique that can learn inter-atomic potential parameters for various particle-particle interactions employing QM calculations. This ML model can be used as an alternative for QM calculations for predicting non-bonded interactions in a computationally efficient manner. Using these parameters as input to MD simulations, we can predict a diverse range of properties, enabling researchers to design new and novel materials suitable for various applications in the absence of experimental data. We employ our ML-based technique to learn the Buckingham potential, a non-bonded interatomic potential. Subsequently, we utilize these predicted values to compute the densities of four distinct molecules, achieving an accuracy exceeding 93%. This serves as a strong demonstration of the efficacy of our proposed approach.

To estimate the progressive collapse resistance capacity of a multi-column frame tube structure with the assembled truss beam composite floor (ATBCF), the pushdown analysis, and the nonlinear dynamic analysis as well, are conducted for such a structure by using the alternate load path (ALP) method. The bearing capacities of the remaining structures at three different work conditions, which are the side middle column failure, the edge middle column failure, and the corner column failure, are individually studied, and the collapse mechanism for the remaining structures is analyzed from the aspects of the internal force redistribution and the failure mode of the second defense line. Simultaneously, the influence of the column failure time on the dynamic response of the remaining structure and the dynamic amplification coefficient are discussed. The results show that the residual bearing capacity of the remaining structure with the bottom corner column failure is higher than that of the one with the side or edge middle column failure, while the latter has a stronger plastic deformation capacity. When the ALP method is adopted to operate the progressive collapse analysis, it is reasonable to take the column failure time as 0.1 times of the first-order vertical vibration period of the remaining structure, and it is suitable to set the dynamic amplification coefficient as of 2.0, which is the ratio of the maximum dynamic displacement to the static displacement of the remaining structure under the transient loading condition.

Studying the dynamics of urban form means questioning the processes of evolution of the form in general. The discussion on the architecture of buildings and urban spaces has drawn the concept of adaptation from the theories of natural evolution. These notes propose a reflection on the opposite concept of exaptation proposed by the biologist and paleontologist Stephen Jay Gould in 1982. Through some examples (some different transformations of the Roman amphitheaters of the imperial age and the metamorphoses that occurred to the Chinese urban fabrics, originally made by courtyard houses, in the contemporary city), it is possible to extend to urban form the idea of casual co-optation for new uses of organs and anatomical parts developed for other reasons. This kind of reflections opens up innovative considerations on the potential of transitional urban analysis and its repercussions on evolutive urban transformation processes.

When the formation flying consists of satellites that are independent from each other and forms a virtual synthetic aperture telescope that replaces a single large telescope with all of its optical elements it is required mutual coordination between the satellites with high accuracy in order to achieve good optical observations. In this paper we consider the problem of developing a control system for a tetrahedral satellite formation flying representing a synthetic aperture telescope in the geostationary orbit for high resolution monitoring of fire in the forest area in infrared spectrum. Synthesizing the image with good quality requires to keep the configuration of formation with µm-class accuracy. Study of dynamics of passive uncontrolled motion of formation flying showed a significant deviation of the configuration from the required shape with a high frequency due to the action of gravitational forces. To keep the configuration in the required form with µm accuracy the analysis of efficiency of various controllers was carried out in the process of numerical simulation. The simulation results made it possible to highlight the features of using various approaches to the development of control system for the satellite formation flying representing a synthetic aperture telescope.

The aeroelastic response of lightweight low-speed aircraft with slender wings under extreme flow turbulence intensity is not well-understood. Experiments on a commmercial unmanned aerial vehicle (UAV) with a 3-meter wingspan and aspect ratio of 13.6 were performed in a large open-return wind tunnel with extreme flow turbulence intensity of T∞≈10%. The structural dynamics of the wing in the bending mode and the flow beneath the wing to capture the effect of aileron deflection was measured using laser displacement sensors and tomographic particle image velocimetry (PIV) techniques. The unsteady lift produced by the wing was also measured using a high-capacity load cell at an angle of attack, α of 2 degrees for three freestream velocities U∞ of 13.4 m/s, 17.9 m/s, and 26.8 m/s representing the UAV’s stall through cruise speed. It was found that high flow turbulence intensity with large integral length scales relative to the wing chord plays a dominant role in the large unsteady lift and wing displacements measured. The power spectral density (PSD) of wing structural vibration shows that flow shedding from the wing and the integral length scales have a significant impact on the overall power inherent in the bending vibration of the wing. Computation of vorticity iso-surfaces in the flow measurement volume surrounding the aileron reveal a striking observation; aileron deflection, δa of 10∘becomes less effective in producing additional spanwise vorticity, which is proportional to circulation and lift, at U∞ of 26.8 m/s because the freestream already has elevated levels of vorticity. A paradigm shift in design is suggested for light aircraft structures with slender wings operating in highly turbulent flow, which is to employ multiple control surfaces in order to respond to this flow and mitigate large bending or torsion displacements and the probability of structural failure.

Small submersible drainage pumps discharge leaking water and rainwater in buildings. In an emergency (e.g., heavy rain or accident), monitoring the flow rate in advance is necessary to enable optimal operation, considering the point where the pump operates abnormally when the water level increases rapidly. In another, pump performance optimization is crucial for energy saving policy. Therefore, it is necessary to meet the challenges of submersible pump systems, including sustainability and pump efficiency. The final goal of this study is to develop an energy-saving, high-efficiency submersible drainage pump capable of responding to emergencies. In particular, this paper targeted the hydraulic performance improvement of a submersible drainage pump model. Before the development of driving mode-related technology capable of emergency response, we first tried to find a way to improve the performance characteristics of the existing submersible drainage pump. Rather than designing a new pump, we disassembled the current pump and reverse engineering. Then, numerical simulation was performed to analyze the flow characteristics and efficiency of the pump. Then, the pump test was carried out to obtain the performance and validated with numerical results. Results revealed that changing the cross-sectional shape of the impeller reduced the flow separation and enhanced velocity and pressure distributions. Also, it reduced the power and increased efficiency. Results also showed that the pump's efficiency increased to 5.56% at a discharge rate of 0.17 m3/min, and overall average efficiency increased to 6.53%. In addition, the submersible pump design method could be suitable for the optimized pump's impeller and casing numerically. This paper can provide insight and information on the design optimization of pumps.

In our previous work, we demonstrated the potential of the amphiphilic cyclic peptide [W4R4] as a promising antimicrobial agent. The extensive data accumulated on the antimicrobial activity of this peptide and its homologs presented an opportunity to unravel the molecular mechanisms governing their action and establish crucial structure-activity relationships (SAR). To achieve this, we employed a comprehensive approach involving peptide synthesis, in vitro biological testing, and molecular modeling to systematically analyze the SAR of a series of cyclic peptides derived from the [W4R4] scaffold. Minimal modifications were introduced to the original peptide by incorporating either one aromatic hydrophobic residue (W) or one polar positively charged residue (R) while maintaining the sequential W/R arrangement. Additionally, we introduced an "intermediate" substitution by incorporating 2,5-diketopiperazine (DKP), possessing both aromatic and polar properties, into the macrocycle [W4R4] between the W and R residues. Notably, this study marked the first synthesis and evaluation of the [W4R4(DKP)] peptide. Structural, dynamic, hydrophobic, and membrane-binding properties of four cyclic peptides ([W4R4], [W5R4], [W4R5], [W4R4(DKP)]) were explored using molecular dynamics simulations within a DOPC/DOPG lipid bilayer that mimics the bacterial membrane. The results obtained revealed distinct SAR profiles for all peptides, enabling the establishment of correlations between their antimicrobial activity and structural/dynamic parameters. These parameters included the degree of conformational plasticity, the depth of immersion into the bi-layer, and the population of the membrane binding mode characterized by the embedding of the hydrophobic peptide pattern into the acyl chain region of lipids. In particular, the peptide [W4R5] exhibited an optimal "activity/binding to the bacterial membrane" pattern. This work highlights the significance of our multidisciplinary approach in efficiently deciphering finely regulated SAR profiles for a series of homologous peptides with diverse activities. Furthermore, this research provides a solid foundation for the rational design of novel antimicrobial peptides.

Tropical sea surface temperature (SST) variability, mainly driven by the El Niño–Southern Oscillation (ENSO), influences the atmospheric circulation and hence the transport of heat and chemical species in both the troposphere and stratosphere. This paper uses Met Office, ERA5 and MERRA2 reanalysis data to examine the impact of SST variability on the dynamics of the polar stratosphere and ozone layer over the period 1980 to 2020. Particular attention is paid to studying the differences in the influence of different types of ENSO (East Pacific (EP) and Central Pacific (CP)) for the El Niño and La Niña phases. It is shown that during the EP El Niño, the zonal wind weakens more strongly and changes direction more often than during the EP El Niño, and the CP El Niño leads to a more rapid decay of the polar vortex (PV), an increase in stratospheric air temperature and an increase in the concentration and total column ozone than during EP El Niño. For the CP La Niña, the PV is more stable, which often leads to a significant decrease in Arctic ozone. During EP La Niña, powerful sudden stratospheric warmings are often observed, which lead to the destruction of PV and an increase in column ozone.

Redox-flow batteries are rechargeable batteries that store energy in two liquid electrolytes, separated by a membrane. During charging and discharging, the electrolytes flow through the membrane and undergo chemical reactions that generate or consume electrical energy. These batteries are known for their scalability and long cycle life and are versatile energy storage technologies developed to enhance efficiency and lower costs. Deep Eutectic Solvents (DES) are eco-friendly alternatives to traditional electrolytes, and their properties have been studied to improve the performance of redox-flow batteries. We investigated choline chloride/ethylene glycol (ChlCl/Eg) mixtures with LiPF6 salt at four concentrations through experimental and MD simulations. The thermophysical and transport properties of the mixture, including density, diffusion coefficient, viscosity, and ionic conductivity, were calculated across a temperature range of 298.15–398.5 K. Our findings indicate that an increase in salt concentration leads to a decrease in diffusion coefficients and ionic conductivity, while increasing the viscosity of the deep eutectic solvent. This research provides valuable insights into the behavior of DES mixtures and can aid in the design and optimization of DES-based processes for use in redox-flow batteries.

The possibility of a shock wave recovery at a discrete closed interface with a heated gas has been investigated. A two-dimensional model applied to conditions of optical discharges featuring spherical, elliptical, and drop-like configurations demonstrated that non-symmetry in the shock refraction contributes to the specific mechanism of recovery other than simply its compensation. Even though the full restoration of the hypersonic flow state doesn’t occur in a strict sense of it, clear reverse changes toward the initial shape of the shock front eventually take place, thus creating an appearance of a full recovery seen in experiments. From analysis for different interfaces symmetries, the factors determining the recovery dynamics are identified. The results are directly applicable to the problem of energy deposition into a hypersonic flow, however it can be useful anywhere else where the flow modifications following the interaction are important. The dimensionless form of the equations allows applications on any scale other than that demonstrated for the optical discharges.

Drug nanosuspensions offer a promising approach to improve bioavailability for poorly soluble drug candidates. Such formulations often necessitate the inclusion of an excipient to stabilize the drug nanoparticles. However, a rationale to choose the correct excipient for a given drug candidate remains unclear. To gain molecular insight into formulation design, this work first utilizes molecular dynamics simulation to computationally investigate drug-excipient interactions for a number of combinations that have been previously studied experimentally. We find that hydrophobic interactions drive excipient adsorption to drug nanoparticles, and that the fraction of polar surface area serves as a predictor for experimental measurements of nanosuspension stability. To test these ideas prospectively, we applied our model to an uncharacterized drug compound, GDC-0810. Our simulations predicted that salt forms of GDC-0810 would lead to more stable nanosuspensions than the neutral form; therefore, we tested the stability of salt GDC-0810 nanosuspensions and found that the salt form readily formed nanosuspensions even without excipient. To avoid computationally expensive simulations in the future, we extended our model by showing that simple, two-dimensional properties of the single drug molecule can be used to rationalize nanosuspension design without simulation. In all, our work demonstrates how computational tools can provide molecular insight into drug-excipient interactions, and aid in rational formulation design.

The new coronavirus SARS-CoV-2 is the cause of the COVID-19 pandemic, which has created an incomparable global health problem. PLpro is a key protein involved in viral polyprotein processing and immune system evasion, making it a prime target for the development of antiviral drugs to combat COVID-19. The review begins by elucidating the functional and structural properties of SARS-CoV-2 PLpro, underscoring its significance in viral pathogenicity and replication. Employing homology modeling, a tertiary structure model of PLpro is constructed, laying the groundwork for subsequent investigations. To expedite the search for potential therapeutic candidates, the study harnesses computational methodologies. Molecular docking techniques are employed to explore binding sites for antiviral drugs within the catalytic region of PLpro. This computational approach not only aids in drug development but also provides crucial preliminary data before experimental research commences. The stability of drug-PLpro complexes is assessed through comprehensive all-atom molecular dynamics (MD) simulations, affording dynamic insights into drug-PLpro interactions. By evaluating binding energy estimates from MD simulations, stable drug-PLpro complexes with potential antiviral properties are identified. However, it is emphasized that experimental validation is imperative to confirm these computational findings, necessitating in vitro and in vivo tests to assess safety and efficacy. This pivotal stage bridges the computational realm with real-world clinical applications. The review emphasizes the imperative need for enhancements in the existing PLpro-targeting drugs currently on the market. Their actions are insufficient for clinical use and necessitate thorough characterization and improvement. The Supervised Molecular Dynamics (SuMD) simulation technique reveals critical information about drug unbinding pathways, shedding light on opportunities for refinement. In addition to optimizing existing drugs, the investigation of sub-structurally similar molecules emerges as a promising avenue for drug development. In conclusion, the review underscores the pivotal role of targeting SARS-CoV-2 PLpro in the ongoing battle against COVID-19. By integrating molecular dynamics simulations, structural modeling, and computational insights, a robust foundation is established for identifying promising antiviral drug candidates. The continual need for improvement in existing drugs and the exploration of novel compounds remain paramount in the global effort to combat COVID-19. The evolution and management of COVID-19 hinge on the symbiotic relationship between computational insights and experimental validation, illustrating the interdisciplinary synergy crucial to this endeavor.

Curcumin, a major constituent of turmeric, has beneficial effects against several diseases. In cystic fibrosis (CF), this compound potentiates the activity of a number of cystic fibrosis transmembrane conductance regulator (CFTR) mutants. Despite holding promise in the treatment of CF, the curcumin binding site in CFTR and the molecular mechanism of activation of this channel are still unknown. The results of the study, based on docking and molecular dynamics (MD) simulations, allow to propose that curcumin binds the closed ATP-free CFTR near the NBD1/ ICl1/ICl4 interface. The bound ligand, once approached by NBD2 during transient channel opening, lays at a multiple interdomain cross point. Thereafter, curcumin can bridge NBD1 and NBD2, and also ICL1/ICL4 and ICL2/ICL3 finally tightening the same interdomain interactions that normally uphold the active conformation in the wild type ATP-bound CFTR. The proposed binding site is compatible with biochemical observations made in previous CFTR-curcumin interaction studies. These findings provide the framework for the design of novel drugs that activate CFTR mutants characterized by defects in ATP binding and/or NBD dimerization, or even lacking NBD2.

This paper describes developing and analyzing an analytical model of Microelectromechanical Systems (MEMS) internal vibrating ring gyroscope. The internal ring structure consists of eight semicircular beams attached to the externally placed anchors. The paper analyses the vibrating ring gyroscope inplane displacement behavior and the resulting elliptical vibrational modes. The elliptical vibrational modes appear as pairs with the same resonance frequency due to the symmetric nature of the design. The analysis commences by conceptualizing the ring as a geometric structure with a circular shape, possessing specific dimensions such as thickness, height, and radius. We construct a linear model that characterizes the vibrational dynamics of the internal vibrating ring. The analysis encompasses comprehensive mathematical formulations for the radial and tangential displacements in local polar coordinates, considering the inextensional displacement of the ring structure. By utilizing the derived equations, we highlight the underlying relationships driving the vibrational characteristics of the MEMS vibrating ring gyroscope. These dynamic vibrational relationships are essential in enabling the vibrating ring gyroscope's future utilization in accurate navigation and motion sensing technologies.

The population parameters of the ecologically important mud shrimp Upogebia major were analyzed from 2012 to 2015 in tidal flats in Seonjaedo and Jugyo on the West coast of Korea. The shrimp density averaged 265/m2 in Seonjaedo and 118/m2 in Jugyo. The sex ratio varied monthly, often male-biased, but by size, males were significantly dominant, with a carapace length (CL) over 30 mm. Although the shrimp settled almost annually, only a single size-group was observed from 2012 to 2014. The recruitment in Jugyo in 2014 was notably successful, resulting in two cohorts persisting until 2015. Many shrimp were parasitized at varying local rates: 6.0% in Seonjaedo and 37.1% in Jugyo. The growth curves revealed that the shrimp grew annually after settlement, reaching CLs of 11.90, 18.24, and 23.02 mm in Seonjaedo and 13.73, 20.86, and 25.82 mm in Jugyo. Annual mortality was 77.2% in Seonjaedo and 67.4% in Jugyo. The estimated lifespan (tmax) was 10 years in Seonjaedo and 8 years in Jugyo, whereas the 2010 cohort in Jugyo largely disappeared in 5 years. Ovigerous females appeared from November to June and benthic juveniles between June and September. The shrimp’s growth was slower relative to other East Asian populations, likely due to colder sea water temperatures and altered food conditions from a higher shrimp density.

We propose a silviculture with a purely biological logic that takes soil into account. The article is divided into three parts: 1) presentation of the issue in the context of biodiversity and forest pro-tection; 2) impact of the soil functioning on forestry; 3) possible implementation of soil functioning in forestry practice, to support and protect a non-or minimally anthropized evolution of the forest. The first chapter illustrates the importance of the forest for the future of the planet and our human species, referring to recently published works on the topic of climate warming and biodiversity. The second illustrates the aspects that link soil dynamics to the silvogenetic cycle, focusing on the humipedon (organic and organo-mineral surface horizons, approximately the first 30 cm of forest soil), and more significant carbon storage in old forests since up to 2/3 is found in the soil. In the third chapter we consider the possibility of lengthening the forestry cycle, to allow the return of nutrients to the soil. Theoretical graphs and distribution models of the number of trees as a func-tion of diameter and age are reported, with examples of logging in uneven Alpine forests, with reference to Swiss fir-beech forests published on the Pro-Silva website.

This paper investigates the dynamic stability of public debt and its solvency condition on the face of crises periods (1980-2021) in a sample of 11-euro area countries. The focus is on the feedback loop between dynamic stability of public debt and interest rates, discounted by the economic growth, in conjunction with budget deficits during tranquil and turbulent periods. Using the GMM panel dynamic model, the results show that dynamic stability was the case before the global financial crisis (GFC), while from GFC to pandemic, dynamic instability prevailed on the evolution of public debt. Moreover, dynamic instability exerted a highly persistent effect on the evolution of debt. Furthermore, panel threshold estimates show that dynamic instability of debt starts to violate the solvency condition when the borrowing cost is above 3.29%, becomes even stronger when it is above 4.39% and exerts even more pressure when the level of debt is greater than 91%. However, the debt sustainability condition reverses course when economic growth is higher than 3.4%. The main policy implication drawn from the results is that low interest rates can create a self-reinforcing loop of high debt, which is an issue for further research.

In its prefusion state, the SARS-CoV-2 Spike protein (similarly to other class I viral fusion proteins) is metastable, which is considered to be an important feature for optimizing or regulating their functions. After the binding process of its S1 subunit (S1) with the ACE2, the Spike protein (S) suffers a dramatic conformational change where S1 splits from the S2 subunit, which then penetrates the membrane of the host cell, promoting the fusion of the viral and cell membranes. This results in the infection of the host cell. In a previous work, we showed -using large scale molecular dynamics simulations- that the application of external electric fields (EF) induces drastic changes and damage in the receptor-binding domain (RBD) of the wild type Spike protein, as well of the Alpha, Beta and Gamma variants, leaving a structure which cannot be recognized any more by ACE2. In this work, we first extend the study to the Delta and Omicron variants and confirm the high sensitivity and extreme vulnerability of S to moderate EF (as weak as 104 V m-1), but, more importantly, we also show that, in contrast, the postfusion state of the spike protein does not suffer structural damage even if electric field intensities four orders of magnitude higher are applied. These results provide a solid scientific basis to confirm the prefusion state metastability roots of the SARS-CoV-2 Spike protein susceptibility to be damaged by EF. After the virus docks to the ACE2 receptor, the stable and robust postfusion conformation develops, which exhibits a similar resistance to EF (damage threshold higher than 108 V m-1) like most globular proteins.

The complexity of modern power grids, exacerbated by integrating diverse energy sources, espe-cially inverter-based resources (IBRs), presents a significant challenge to grid operation and plan-ning since linear models fail to capture the intricate IBR dynamics. This study employs the Sparse Identification of Nonlinear Dynamics (SINDy) method to bridge the gap between theoretical un-derstanding and practical implementation in power system analysis. It introduces the novel Volterra-based Nonlinearity Index (VNI) to examine system-level nonlinearity comprehensively. The distinction of dynamics into first-order linearizable terms, second-order nonlinear dynamics, and third-order noise elucidates the intricacy of power systems. The findings demonstrate a fundamental shift in system dynamics as power sources transit to IBRs, revealing system-level nonlinearity compared to module-level nonlinearity in conventional syn-chronous generators. The VNI quantifies nonlinear-to-linear relationships, enriching our comprehension of power system behavior and offering a versatile tool for distinguishing between different nonlinearities and visualizing their distinct patterns through the proposed VIN profile.

Electrowetting – induced detachment of droplets from solid surfaces is important for numerous applications in the fields of heat transfer and fluid mechanics. The forced oscillations of droplets on solid surfaces and their ability to detach are studied. In this study the process is efficiently simulated by implementing a powerful methodology developed by our team. Our results agree with experiments, showing that optimal detachment, in terms of actuation energy, is achieved when the application of voltage is synchronized with the spreading time of the droplet. Under these conditions, the droplet oscillates with a period close to that of a mirrored Rayleigh droplet. The relation between the droplet’s oscillation period and its physical properties is examined. During voltage-droplet synchronization, the droplet’s ability to detach depends mostly on its contact angle, its viscosity, and the applied voltage. An energy analysis is also conducted, revealing how energy is supplied to the droplet by electrowetting-induced detachment.

The possibility of abrupt transitions threatens to poise ecosystems into irreversibly degraded states. Recently, it has been proposed the use of engineered microbiomes in endangered ecosystems to prevent them to cross tipping points and avoid collapse. Potential targets for such interventions include some of the most prominent life-support systems in the biosphere: drylands and coral reefs. Since engineering can require the introduction of microorganisms not present in resident communities, how can we weight the potential outcomes? One way is to use general models of species interactions where the "synthetic" strain is incorporated into a standard multispecies model. Here we follow this approach by modelling a resource-consumer community where one of the species is a modified one that acts by preserving some key resource. We show how the indirect effect of damping the decay of shared resources results in biodiversity increase, and last but not less, the successful incorporation of the synthetic within the ecological network. Further extensions and implications for future restoration and terraformation strategies are discussed.

In this study, cotton fabric reinforced phenolic resin (CPF) composites were modified by adding four two-dimensional fillers: graphitic carbon nitride (g-C3N4), graphite (Gr), molybdenum disulfide (MoS2), and hexagonal boron nitride (h-BN). The tribological properties of these modified materials were investigated under dry friction and water lubrication conditions. CPF/ Gr composite exhibits significantly better tribological performance than the other three fillers modified CPF composites under dry friction, with a 24% reduction in friction coefficient and a 78% reduction in wear rate compared to unmodified CPF composite. Under water lubrication conditions, all four fillers did not significantly alter the friction coefficient of the CPF composite. However, except for an excessive amount of Gr, the other three fillers can reduce the wear rate. Particularly, in the case of 10% MoS2 content, the wear rate decreased by 56%. Scanning electron microscopy (SEM) and X-ray photoelectron spectroscopy (XPS) were employed for the analysis of the morphology and composition of the transfer films. Additionally, molecular dynamics (MD) simulations were conducted to investigate the adsorption effects of Gr, MoS2, and PF on the counterpart surface under both dry friction and water lubrication conditions. The difference in the adsorption capacity of Gr and MoS2 on the counterpart, as well as the resulting formation of transfer films, accounts for the variation in tribological behavior between CPF/Gr and CPF/MoS2 composites. By combining the lubrication properties of MoS2 and Gr under dry friction and water lubrication conditions, using them as co-fillers can achieve a synergistic lubrication effect.

This article belongs in the emerging area of research seeking ways to depolarize societies in the short run (around events such elections) as well as in a sustainable fashion. We approach the depolarization process with a model of three homophilic groups (US Democrats, Republicans and Independents interacting in the context of upcoming federal elections). We expand a previous polarization model, which assumed that each individual interacts with all other individuals in its group with mean-field interactions. We add a depolarization field which is analogous to the Blume-Capel model’s crystal field. There are currently numerous depolarization efforts around the world, some of which act in ways similar to this depolarization field. We find that for low values of the depolarization field, the system continues to be polarized. When the depolarization field increases, the polarization decreases.

The use of sensors in monitoring of lateral accelerations in delivery van transport focuses on measuring lateral accelerations on routes with roundabouts and curves to increase road safety. Using microelectromechanical system (MEMS) sensors, it measures the lateral accelerations acting on the vehicle and the load being transported during the test drives to study vehicle dynamics for cargo securing. Using an accelerometer and position tracking, accelerations can be detected when traversing curves and roundabouts at selected locations on the vehicle. The level of accelerations on the roof of the vehicle was found to be like those occurring on a lashed load with limited movements, where regression analysis can be used to determine the relationship between lateral accelerations at different sensor positions. If we compare the mean values of the lateral accelerations of the individual events between the sensors, the sensor on the side of the vehicle body at the height of the sensor on the load had approximately 5% lower mean values than the sensor on the roof. The sensor on the load measured approximately 5% higher mean values than the sensor on the roof. Hence, the mean lateral accelerations of the individual events for the sensor on the load are 10% higher than for the sensor at the same height on the vehicle body. From the above testing, we can say that the values of the mean lateral accelerations of the van from the sensor on the roof of the vehicle, are closer to the values of the accelerations of the sensor on the load than to the values of the sensor on the body of the vehicle at the same height.

The water resources carrying capacity (WRCC) system comprises multiple complex and nonlinear interactions related to society, economy, water resources and the water environment. A full understanding of its internal mechanism is conducive to the further improvement of the regional WRCC. This article focuses on the temporal and spatial variability of WRCC to explore a method of dynamic successive assessment. Firstly, the Pressure-State-Response (PSR)framework is used to develop a systematic and causal indicator system. Then, The Variable Fuzzy Pattern Recognition (VFPR) model and an analytic hierarchy process-entropy (AHP-E) model are combined to successively and dynamically assess WRCC. The proposed method is applied to the dynamic successive assessment of WRCC in Hebei Province, and it is obtained that the poor water resources carrying capacity in Hebei Province is mainly due to the basic attribute of the decision of the water resources shortage, but Hebei Province actively adopts a variety of measures to save water and pressurize mining, which makes the province's water resources carrying capacity have a tendency to become better gradually. At the same time, the system dynamics model (SD) of water resources carrying capacity based on the analysis of the model structure was established. Moreover, three scenarios were designed, including existing continuation, high-efficiency water-saving, cross-regional water transfer and coordinated development, each scenario divided into high and low-speed economic development and population growth schemes, then total 6 schemes between 2023 and 2030 were simulated and predicted respectively. The results indicate that if the current development model is adopted, the water resource carrying capacity will continue to maintain low levels. It was concluded that the high-speed development of economy and population, the efficient water conservation and inter-basin transfer scenario (scenario 2 with high-speed) is the best choice for sustainable development of water resources and social economy in Hebei.

To address global warming, there is a worldwide effort to establish carbon-neutral energy plans. Given the characteristics of renewable energy generation, a diverse 'Energy Mix' consisting of various energy sources such as wind and solar power is crucial. In particular, the wind power is expected to continue expanding globally due to its sustainable nature. Furthermore, the expan-sion of offshore wind farm is making essential and a rapidly growing industry sector to be achieving carbon neutrality with limited land for construction. To facilitate the construction and operation of offshore wind farms, specialized vessels with dynamic positioning (DP) systems are essential such as Wind Turbine Installation Vessels (WTIVs) and Service Operating Vessels (SOVs). The purpose of this study is to predict and analyze the scale and structural changes in the fleet capacity of DP vessel, which is essential for offshore wind power construction as the offshore wind power industry develops using System Dynamics (SD) modeling. Specifically, this study aims to construct a demand forecasting model for DP vessel used in offshore wind farm con-struction based on SD methodology. The study aims to identify influencing factors by analyzing dynamic changes in system configurations over time and establishing causal relationships based on feedback structures. Instead of traditional time series analysis methods, causal relation-ship-based simulations were conducted for quantitative analysis. The results provide insights into the changes in the DP vessel market structure due to the emergence of the new industry and highlight areas that require improvement throughout the industry.

It’s been reported that Mori Folium (MF) and Eucommiae Cortex (EC) exhibit pharmacological effects on the treatment of immunosuppression. However, the mechanism of MF and EC against immunosuppression remains unclear. This study aims to explore the mechanism of action of MF and EC for the treatment of immunosuppression through network pharmacology, molecular docking, molecular dynamics simulations and animal experiments. As a result, 11 critical components, 9 hub targets, and related-signaling pathways of treatment of immunosuppression were obtained based on network pharmacology. The molecular docking suggested that 11 critical components exhibited great binding affinity to 9 hub targets of immunosuppression. The molecular dynamics simulations results showed that (-)-Tabernemontanine-AR, beta-sitosterol-AR and Dehydrodieugenol-HSP90AA1 complexes are stably bound. Additionally, in the animal experiments, the treated group results compared to the control group suggest that MF and EC have a significant effect on the treatment of immunosuppression. Therefore, the MF and EC treatment for immunosuppression may take effects in a multi-component, multi-target, and multi-pathway manner. The results would provide novel insights into the treatment of immunosuppression in humans.

Pool boiling is extensively utilized in various fields, such as electronics cooling, battery cooling, nuclear power plants, and chemical processing. In the process of temperature control through boiling, the generation and transportation of bubbles play a crucial role in calculating the heat transfer capacity of the system. Therefore, it holds immense significance to gain a profound understanding of the mechanisms underlying bubble formation, growth, and detachment. Currently, numerous mechanistic explanations and empirical correlations have been proposed to elucidate various parameters of bubbles during the boiling process. These findings were considered valuable references in selecting appropriate boiling media and designing efficient heating surfaces. To comprehensively present the progress of bubble formation and heat transfer during the boiling process, the forces exerted on the bubbles was highlighted in this article. And a meticulous review on bubble force analysis and correlation formulas pertaining to various relevant parameters (e.g. nucleation sites density, bubble growth rate, detachment diameter, detachment frequency) were conducted. This review article also were expected to provide a novel foundation for further exploration of enhanced boiling heat transfer.

The mechanical properties of α-chitin and chitosan biocomposite are investigated due to their broad range of potential applications in bioengineering, materials science, and environmental technology. Employing molecular dynamics (MD), and stress-strain analyses, this study comprehensively investigates biopolymers mechanical response and anisotropic mechanical behavior under uniaxial tensile loading conditions in an aqueous environment. Our computational models were validated against existing experimental data, showing high degrees of correspondence. Uniaxial tensile tests revealed that α-chitin exhibits a remarkable ultimate tensile strength (UTS) of 10.07 GPa in the crystalline chain direction (y-axis) at a high strain rate of 0.636, compared to a significantly lower UTS of 2.78 GPa in the perpendicular direction (x-axis) at a lower strain rate of 0.066. The biocomposite nanostructure, encompassing randomly distributed chitosan, reduced stiffness, maintaining remarkable flexibility as α-chitin, with a UTS of 5.03 GPa in the y-axis and 2.34 GPa in the x-axis. Further, the directional elastic modules for α-chitin were calculated as 51.76 GPa and 39.76 GPa in the x and y directions, respectively. In contrast, these values for the α-chitin-chitosan biocomposite were estimated as 31.66 GPa and 26.00 GPa, respectively. The findings provide valuable insights into the distinct mechanical properties of α-chitin and chitosan biocomposite, making a substantial contribution to optimizing these materials for specialized applications.

Polymers' controlled pyrolysis is an economical and environmentally friendly solution to prepare activated carbon. However, due to the experimental difficulty in measuring the dependence between tissues and pyrolysis parameters at high temperatures, the unknown pyrolysis mechanism hinders access to the target products with desirable morphologies and performances. In this study, we investigate the pyrolysis process of polystyrene under different heating rates and temperatures employing reactive molecular dynamics (ReaxFF-MD) simulations. A clear profile of the generation of pyrolysis products determined by the temperature and heating rate is constructed. It is found that the heating rate affects the type and amount of pyrolysis intermediates and their timing, and low-rate heating helps yield more diverse pyrolysis intermediates. While the temperature affects the pyrolytic tissues of the final equilibrium products, either too low or too high a target temperature is detrimental to generating large areas of graphitized tissue. The established theoretical evolution process matches experiments well, thus contributing to preparing target activated carbons by referring to the regulatory mechanism of pyrolytic tissues.

By employing the stochastic extension of the Madelung quantum-hydrodynamic description within a discrete methodology, we establish a solution using the path integral approach to explore the progression of quantum states' superposition. This investigation aims to understand the eventual establishment of a stable end-state configuration amid the backdrop of gravitational background fluctuations. The model identifies the circumstances that lead to a limited range of interaction for the quantum potential, allowing for the emergence of sizeable, classically described macroscopic phenomena. The theory unveils the lowest achievable level of uncertainty in an open quantum system and investigate its congruence with the localized behaviors of macroscopic classical systems. The study examines agreements and differences with decoherence theory and the Copenhagen interpretation of quantum mechanics, and evaluates the impact of wave function decay on the measurement process.

The innate immune system is the first line of defense against pathogens. It’s composition includes barriers, mucus and other substances as well as phagocytic and other cells. The purpose of the paper is to analyze in general grounds the immune system and the body immunity to cancer. Simple ideas and the qualitative theory of differential equations are used along with general principles such as the minimization of the pathogen load and economy of resources. In the simplest linear model, the annihilation rate of pathogens in any tissue should be greater than the pathogen’s average rate of growth. When nonlinearities are added, a reference value for the number of pathogens is set, and a stability condition emerges, which relates strength of regular threats, barrier height and annihilation rate. On the other hand, in cancer immunity, the linear model leads to an expression for the lifetime risk, which accounts for both the effects of carcinogens (endogenous or external) and the immune response. The stability condition allows a comparison of immunity in different tissues. The way the tissue responds to an infection shows a correlation with the way it responds to cancer. These statements are formulated at the qualitative level, but may and deserve to be quantitatively checked.

Autonomous Underwater Vehicles (AUVs) are emerging as pivotal tools in underwater applications such as seafloor exploration and the inspection of pipelines or cables. Traditional land-based avoidance methods prove insufficient when applied to the complex underwater environment, largely due to the unique constraints presented by marine environments and the specific dynamics of AUVs. In this study, we introduce an improved stream function-based obstacle avoidance algorithm specifically tailored for autonomous underwater vehicles. The proposed algorithm is based on a stream function that is derived from the stream function. The stream function is characterized by a radial histogram for the cost function. In addition, constraints related to the maximum path curvature are discussed to optimize the utility of the path. Our exhaustive simulation cases validate the robustness and adaptability of the proposed algorithm, demonstrating its ability to produce feasible and optimized avoidance paths in a variety of scenarios.

This study aimed to delineate the longitudinal antibody responses to the Pfizer- BioNTech COVID-19 vaccine (BNT162b2) within the Ugandan subset of the Sub-Saharan African (SSA) demographic, filling a significant gap in global datasets. We enrolled 48 participants, collecting 320 specimens over 12 months after vaccination. A validated enzyme-linked immunosorbent assay (ELISA) was used to quantify SARS-CoV-2-specific IgG, IgM, and IgA concentrations (ng/ml) and optical densities (ODs). Statistical analyses included box plots, diverging bar graphs, and the Wilcoxon test with Bonferroni correction. We showed a robust SIgG response within 14 days of the primary vaccine dose, consistent with global data. Remarkably, we observed no significant surge in S-IgG levels following the booster, contrasting trends other global populations. The S-IgM response was transient, and predominantly established thresholds, reflecting its typical early emergence and subsequent decline. S-IgA increased initially but declined six months post-vaccination, in line with the temporal dynamics of mucosal immunity. Eleven breakthrough infections occurred; however, all were asymptomatic, indicating a protective effect from the vaccination regardless of the participants' initial S-IgG serostatus. The Pfizer-BioNTech COVID-19 vaccine elicited strong S-IgG responses in the SSA demographic. However, antibody dynamics distinctly differed from global data highlight the significance of region-specific research and the necessity for customized vaccination strategies.

This work focused on Diplectanum aequans, a gill parasite of Dicentrarchus labrax. Analyzes allowed us to detect factors regulating parasites distribution on Corsican fish-farms, and to highlight the ecological structure of D. aequans communities on gills of fish. The study of parasite distribution showed that bigger fish appear more parasitized and that the infection dynamics of D. aequans can be explained by several factors such as biotic factors or farm environment conditions. The study of gill repartition of D. aequans showed that parasites tend to have a homogeneous distribution with no statistically significant difference in infection between two sides on each fish. However, the distribution of the number of parasites on gill arches varies according to the total number of parasites. Results differ depending on infection degree and host weight. When parasites are numerous, the individuals are distributed on the gill arches according to an antero-posterior gradient, while with low rates of infection, the parasites are randomly distributed on the 4 arches. The spatial distribution of D. aequans appears to be determined by the differential action of water flow through gill arch and the size of anterior arches. We also proposed a tool in order to reduce the sampling effort and allow optimal exploitation for fish farmers.

In previous papers we have shown how Schrödinger’s equation which includes an electromagnetic field interaction can be deduced from a fluid dynamical Lagrangian of a charged potential flow that interacts with an electromagnetic field. The quantum behaviour was derived from Fisher information terms which were added to the classical Lagrangian. It was thus shown that a quantum mechanical system is driven by information and not only electromagnetic fields. This program was applied also to Pauli’s equations by removing the restriction of potential flow and using the Clebsch formalism. Although the analysis was quite successful there were still terms that did not admit interpretation, some of them can be easily traced to the relativistic Dirac theory. Here we repeat the analysis for a relativistic flow, pointing to a new approach for deriving relativistic quantum mechanics.

This research endeavors to illuminate the path toward efficient and optimized propeller design by delving into the realm of aerodynamics. Propellers, as vital mechanical marvels, constitute the core of numerous propulsion systems, spanning from aircraft and marine vessels to wind turbines. The pursuit of enhanced propeller efficiency and performance holds paramount importance in industries where propulsion assumes a critical role, underscoring the indispensable need for a profound understanding of aerodynamics. Through meticulously crafted theoretical insights and their practical applications, this study embarks on a journey into the fascinating realm of propeller aerodynamics. While the paper primarily addresses the aerodynamic aspects of propeller design and optimization, it serves as a foundational guide for those seeking to comprehend the intricacies of propeller engineering.The research journey commences with an in-depth exploration of the fundamental principles governing propeller performance. It unveils the intricate dynamics of airflow surrounding propeller blades, shedding light on their proficiency in generating thrust, lift, and torque. The bedrock of the theoretical insights is a comprehensive analysis encompassing airfoil profiles, blade geometry, and the underlying principles of blade element theory. In navigating the ensuing pages, the study embarks on the task of demystifying the intricate methods and calculations that propel the design and optimization of propellers. Leveraging cutting-edge methodologies, the research systematically assesses the aerodynamic characteristics of propellers across various operational conditions. These invaluable insights empower the tailoring of propeller designs with precision, aligning them seamlessly with specific performance objectives. The aim is not only to impart a comprehensive understanding of propeller aerodynamics but also to provide actionable insights for engineers and researchers striving to enhance propeller efficiency. This research endeavor serves as a guiding light for both propeller enthusiasts and professionals alike. It not only enriches the broader discourse on propeller technology but also equips readers with the requisite knowledge and tools to embark on their own quests for optimized propeller design. As propulsion technologies continue their evolution, the steadfast principles elucidated herein will persist, guiding future innovations and advancements in the realm of propeller engineering. This paper serves as a profound resource, offering new researchers a comprehensive understanding of propellers and their intricate design processes.

Modeling the flow of polymer solutions requires knowledge at various length and time scales. The macroscopic behavior is described by the overall velocity, pressure and stress. The polymeric contribution to the stress requires knowledge of the evolution of polymer chains. In this work, we use a microscopic model, the finitely extensible nonlinear elastic (FENE) model, to capture the polymer behavior. The benefit of microscopic models is they remain faithful to the polymer dynamics without information loss via averaging. The downside is the computational cost needed to solve the thousands to millions of differential equations describing the microstructure. We thus describe a multiscale flow solver that utilizes GPUs for massively parallel, efficient simulations. We compare and contrast the microscopic model with its macroscopic counterpart under various flow conditions. In particular, significant differences are observed under nonlinear flow conditions, where the polymers become highly stretched and oriented.

This article is the third part of a scientific project under the general title "Geometrized vacuum physics based on the Algebra of Signatures". In the first two papers [1,2], the ideal (i.e., non-curved and immobile) local region of vacuum was studied and the foundations of the Algebra of Signatures were laid. This article considers the possibilities of describing the curved and moving state of the same vacuum region on the basis of the mathematical apparatus of the Algebra of Signatures. The reasons for the multilateral consideration of vacuum and twisting of intra-vacuum processes into spiral bundles are disclosed. The 4-tensor is introduced for two-sided and 16-sided consideration of the curvature of the local vacuum region. On the basis of kinematic models, the following assumptions were made: about the inert properties of vacuum layers; about the possibility of displacement of vacuum layers relative to each other at a speed significantly exceeding the speed of light; about the possibility of "rupture" of the local region of vacuum. The proposed kinematic models of the movement of vacuum layers can be a theoretical basis for the development of "zero" (i.e., vacuum) technologies.

In order to balance the conflicts among mass flow rate, total pressure ratio, adiabatic efficiency and stall margin in a low-bypass transonic fan, the optimization of the rotor blade is implemented in this study. An advanced 3D optimization design system is adopted, and flow diagnostic methods based on vorticity dynamics are employed to discuss the flow field. Results indicate that by controlling the blade camber line curvature, significant improvements in the aerodynamic performance for the fan stage are achieved, the total pressure ratio is increased by 1.90%, while the adiabatic efficiency and mass flow rate are increased by 4.45% and 5.82%, respectively. Vorticity diagnosis suggest that there exists a close link between performance parameters and vorticity parameters in the axial fan/compressor, both azimuthal vorticity and boundary vortex flux have significant influences on the stage performance. Moreover, the boundary layer separation is accompanied by the spike of entropy and static pressure, while the derivation/gradient of these flow parameters would also suffer drastic changes under the effect of shock wave. The vorticity parameters could provide detailed flow information about the on-wall flow with high accuracy, which provides the researchers with a novel method for the turbomachinery aerodynamic design and analysis.

In this work, a generalized analogue to the Pauli spin matrices is presented and investigated. The proposed Hermitian spin matrices exhibit a general symmetry. The generalized spin projection operators are derived and the electrodynamics for hypothetical fermions are explored using the proposed spin matrices. The fermionic quantum Heisenberg model is constructed using the proposed spin matrices and comparative studies against simulation results using the Pauli spin matrices are conducted. Further analysis on key findings as well as discussions on extending the proposed spin matrix framework to describe hypothetical bosonic systems (spin-1) are provided.

Efficient thermal management of modern electronics requires the use of thin films with highly anisotropic thermal conductivity. Such films enable the effective dissipation of excess heat along one direction while simultaneously providing thermal insulation along the perpendicular direction. In this study, we investigate the thermal conductivity of bilayer graphene (BLG) sheets using non-equilibrium molecular dynamics, examining both in-plane and cross-plane thermal conductivities. The in-plane thermal conductivity of 10 nm × 10 nm BLG with zigzag and armchair edges at room temperature is found to be around 204 W/m.K and 124 W/m.K, respectively. The in-plane thermal conductivity of BLG increases with sheet length. For all sizes, BLG with a zigzag edge exhibits higher thermal conductivity than that of the armchair edge, with this difference becoming more pronounced as the lengths of the sheets increase. In addition, increasing temperature from 300 K to 600 K decreases the in-plane thermal conductivity of a 10 nm× 10 nm zigzag BLG by about 34%. Similarly, the application of a 12.5% tensile strain induces a 51% reduction in its thermal conductivity compared to the strain-free values. Armchair configurations exhibit similar responses to variations in temperature and strain, but with less sensitivity. Furthermore, the cross-plane thermal conductivity of BLG at 300 K is estimated to be 0.05 W/m·K, significantly lower than the in-plane results by approximately four orders of magnitude. The cross-plane thermal conductance of BLG decreases with increasing temperatures, specifically, at 600 K, its value is almost 16% of that observed at 300 K.

This research, which focuses on wave energy generating technology, suggests a brand-new oscillating float-type wave energy conversion system that is appropriate for the offshore wave environment. To accurately model the device, a three-dimensional viscous numerical pool is created based on STAR-CCM+. The array-type power generation device is numerically simulated using theoretical analysis and numerical simulation, and the wave energy power generation device is arranged as double floats in the front and rear rows, representing triangular array type and rectangular array type, respectively. The triangular array type is a superior layout and can make greater use of marine resources, according to this paper's analysis of the hydrodynamic and power generation impacts of the three array types. The findings are meant to serve as a guide for engineering practice.

Developmental hazard evaluation is an important part of assessing chemical risks during pregnancy. Toxicological outcomes from prenatal testing in pregnant animals result from complex chemical-biological interactions, and while New Approach Methods (NAMs) based on in vitro bioactivity profiles of human cells offer promising alternatives to animal testing, most of these assays lack cellular positional information, physical constraints, and regional organization of the intact embryo. Here, we engineered a fully computable model of the embryonic disc in the compucell3d.org modeling environment to simulate epithelial-mesenchymal transition of epiblast cells and self-organization of mesodermal domains (chordamesoderm, paraxial, lateral plate, posterior/extraembryonic). Cell fate in the model is determined by an autonomous homeobox (HOX) clock driven by morphogenetic signals (e.g., FGF, WNT, ATRA, CDX). Executing the model renders a quantitative cell-level computation of mesodermal subpopulations and consequences of perturbation based on known embryogeny. For example, synthetic perturbation of the control network rendered altered phenotypes (cybermorphs) mirroring experimental mouse embryology, with 50% reductions in FGF4, FGF8 and BMP4 signaling resulting in 86%, 98% and 59% reductions, respectively in the posterior mesodermal population, while ATRA exposure also resulted in a 78% decrease in this population. This model enables integration of in vitro chemical bioactivity data for specific molecular targets with known embryology to test mechanistic veracity and quantitative prediction of altered development.

Tuberculosis (TB) continues to pose a global health challenge, exacerbated by the rise of drug-resistant strains. The development of new TB therapies is an arduous and time-consuming process. To expedite the discovery of effective treatments, computational structure-based drug re-purposing has emerged as a promising strategy. From this perspective, conditionally essential targets present a valuable opportunity, and the mycobactin biosynthesis pathway stands out as a prime example highlighting the intricate response of Mycobacterium tuberculosis (Mtb) to changes in iron availability. This study focuses on the re-purposing and revival of FDA-approved drugs (library) as potential inhibitors of MbtA, a crucial enzyme in mycobactin biosynthesis in Mtb conserved among all species of mycobacteria. Literature suggests this pathway to be associated with drug efflux pumps, which potentially contribute to drug resistance. This makes it a potential target for antitubercular drug discovery. Herein we utilized cheminformatics and structure-based drug repurposing approaches, viz., molecular docking, dynamics, and PCA analysis, to decode the intermolecular interactions and binding affinity of the FDA-reported molecules against MbtA. The virtual screening revealed ten molecules with significant binding affinities and interactions with MbtA. These drugs, originally designed for different therapeutic indications (4: antiviral, 3: anticancer, 1: CYP450 inhibitor, 1: ACE inhibitor, and 1: leukotriene antagonist), are repurposed as potential MbtA inhibitors. Furthermore, our study explores the binding modes and interactions between these drugs and MbtA, shedding light on the structural basis of their inhibitory potential. Principal component analysis highlighted significant motions in MbtA-bound ligands, emphasizing the stability of the top Protein-Ligand Complexes (PLCs). This computational approach provides a swift and cost-effective method for identifying new MbtA inhibitors, which can subsequently undergo validation through experimental assays. This streamlined process is facilitated by the fact that these compounds are already FDA-approved and have established safety and efficacy profiles. This study has the potential to lay the groundwork for addressing the urgent global health challenge at hand, specifically in the context of combating Antimicrobial Resistance (AMR) and Tuberculosis (TB).

Here, we investigate the actuation dynamics of a micro device with different intervening liquids between the actuating components under the influence of Casimir and dissipative hydrodynamic forces. This is enabled via phase space portraits, which demonstrate that by increasing the dielectric response of the intervening layer the device may not come into stiction due to the decreasing in magnitude Casmir force. Moreover, it is feasible to expand area of motion using intervening liquids with lower dynamic viscosity or increasing the slip length of the intervening fluid. Finally, under the influence of an external driven force, which is the realistic case for possible applications, the system can reach stable oscillation at larger separations with an amplitude higher for the liquid that lead to lower Casimir and hydrodynamic forces.

Discovery and development of effective strategies to treat emerging and often drug resistant strains of viral and microbial pathogens presents one of the greatest challenges of the 21st century. Despite nearly a century of progress in developments in antimicrobial and antiviral therapies, infectious diseases still account for a substantial proportion of deaths worldwide, including over 100 million globally in the recent pandemic to date. In recent decades, the plague of antimicrobial resistance also represents an additional and alarming signal for both human and animal healthcare and signals a renewed sense of urgency in addressing this issue. This has made the search for novel classes of antibiotics, antivirals and therapeutics found to be capable of bypassing the microbial and viral resistance mechanisms necessary to in order to replenish our current arsenal of antimicrobial and antiviral drugs and update our therapeutic regimens. In addition, the tremendous impact exerted by viral infections and related pathologies on our lives during the recent decade has forced scientists to acknowledge the opportunities and challenges associated with tackling infectious diseases by developing effective antiviral agents endowed with novel mechanisms of action. The discovery of new antimicrobial/antiviral agents, as well as the repurposing of existing drugs and therapeutic options will be crucial to fight the ever-increasing resistance of “superbugs”, pathogenic fungi, viruses, and parasites. Proponents of modern biophoton therapy proposed in this paper can trace its origins to the Russian scientist Alexander Gurwitsch, who a century ago observed ultra-weak emissions of light emerging from an onion root and soon found additional living tissues to be emanating similar energetic phenomena, thus energizing research which continues to the present day and projected toward the development of useful applications of the new-found biological photonic phenomena. The purpose of the present paper is to introduce the past experiences, potential applications and highly successful outcomes of biophotonic therapy as an option to treat infectious diseases including HIV, Hepatitis C, MRSA, and others, with emphasis on efficacy of using biophotonic therapies to treat and ameliorate the drug resistant variants of the above infectious agents, including potential applications for the current COVID-19 pandemic and in preparation for the emergence of the next epidemic or pandemic.

A series of novel substituted isoxazolidine derivatives was synthesized through 1,3-dipolar cycloaddition reactions of α-aryl-N-methyl nitrones with various ethylene moieties, resulting in the formation of isoxazolidine derivatives. The structures of the synthesized compounds were characterized using spectroscopic methods. The [3+2] cycloaddition (32CA) reactions of α-aryl-N-methyl nitrones with diverse ethylene substituents were computed employing Density Functional Theory (DFT) at the B3LYP/6–31G(d) level, upgrading bond parameters. An investigation of the electron localization function (ELF) unveiled the zwitterionic nature of α-aryl-N-methyl nitrones, devoid of pseudoradical or carbenoid centers. Utilization of CDFT indices enabled the prediction of global electronic flux from the strongly nucleophilic α-aryl-N-methyl nitrones to the varied electrophilic ethylene functionalities. Molecular docking and molecular dynamics simulations were conducted on the isoxazolidine derivatives against the EGFR receptor (PDB: 4ZAU). In silico assessment of the synthesized isoxazolidines involved molecular docking, wherein the compound with the highest docking score was subjected to molecular dynamics simulations. Compound 11a, out of the thirty isoxazolidine derivatives, displayed the most substantial binding energy, yielding a g score of -6.57 kcal/mol. These observations highlighted the functional role of amide NH2 and NO2 in the binding process with the target protein, influencing its activity. Furthermore, prediction of ADME drug-likeness properties was performed to identify a suitable candidate.

Monitoring snowmelt dynamics in mountains is crucial to understand water releases downstream. Sentinel-1 (S-1) synthetic aperture radar (SAR) has become one of the most widely used techniques to achieve this aim due to its high frequency of acquisitions and all-weather capability. This work aims to understand the possibilities of S-1 SAR imagery to capture snowmelt dynamics and related changes in streamflow response in semiarid mountains. The results proved that S-1 SAR imagery was able not only to capture the final spring melting but also all melting cycles that commonly appear throughout the year in these types of environments. The general change detection approach to identify wet snow was adapted for these regions using as reference the average S-1 SAR image from the previous summer, and a threshold of -3.00 dB. In addition, four different type of melting runoff onsets depending on physical snow condition were identified. When translating that at the catchment scale, distributed melting runoff onset maps were defined to better understand the spatiotemporal evolution of melting dynamics. Finally, a linear connection between melting dynamics and streamflow was found for long-lasting melting cycles, with a determination coefficient (R2) ranging from 0.62 to 0.83 and an average delay between the melting onset and streamflow peak of about 21 days.

Thermally-assisted-occupation density functional theory (TAO-DFT) has been an efficient electronic structure method for studying the ground-state properties of large electronic systems with multi-reference character over the past few years. To explore the time-dependent (TD) properties of electronic systems (e.g., subject to an intense laser pulse), in this work, we propose a real-time (RT) extension of TAO-DFT, denoted as RT-TAO-DFT. Besides, we employ RT-TAO-DFT to study the high-order harmonic generation (HHG) spectra and related TD properties of molecular hydrogen H2 at the equilibrium and stretched geometries, aligned along the polarization of an intense linearly polarized laser pulse. The TD properties obtained with RT-TAO-DFT are compared with those obtained with the widely used time-dependent Kohn-Sham (TDKS) method. In addition, issues related to the possible spin-symmetry breaking effects in the TD properties are discussed.

In recent years, applying deep learning to solve physics problems has attracted much attention. Data-driven deep learning methods produce operators that can learn solutions to the whole system of partial differential equations. However, the existing methods are only evaluated on simple flow equations (e.g., Burger's equation), and only consider the generalization ability on different initial conditions. In this paper, we construct CFDBench, a benchmark with four classic problems in computational fluid dynamics (CFD): lid-driven cavity flow, laminar boundary layer flow in circular tubes, dam flows through the steps, and periodic Karman vortex street. Each flow problem includes data with various boundary conditions, fluid physical properties, and domain geometries. Compared to existing datasets, the advantages of CFDBench are (1) comprehensive. It contains common physical parameters such as velocity, pressure, and cavity fraction. (2) realistic. It is very suitable for deep learning solutions of fluid mechanics equations. (3) challenging. It has a certain learning difficulty, prompting to find models with strong learning ability. (4) standardized. CFDBench facilitates a comprehensive and fair comparison of different deep learning methods for CFD. We make appropriate modifications to popular deep neural networks to apply them to CFDBench and enable the accommodation of more changing inputs. The evaluation on CFDBench reveals some new shortcomings of existing works and we propose possible directions for solving such problems.

This review presents an updated overview of research concerning Leishmania protein structures, primarily sourced from the Protein Data Bank (PDB), that play a role in the metabolic pathways of the Leishmania parasite. Furthermore, we assess the current progress in the identification and development of bioactive chemical agents aimed at addressing this substantially overlooked tropical disease. We have analyzed experimental data obtained from in vitro, in vivo and in silico sources. This data has been categorized into four main areas: a) vector taxonomy and geographic distribution; b) parasite taxonomy and geographic distribution; c) enzymatic functions of proteins engaged in parasite/host interactions throughout various developmental stages (such as oxidoreductases, transferases, hydrolases, lyases, isomerases, ligases, and cytokines); and d) established and experimental treatments employing bioactive chemical compounds. Our objective is to establish a foundational point of reference for research efforts concentrating on the elucidation of interaction mechanisms and the processes of ligand-protein activation/inactivation, specifically linked to Leishmania infections. Consequently, we emphasize enzymes recognized for their involvement in the biochemical pathways incited during Leishmania infection episodes. This review encapsulates the current understanding, offering insights to inform and direct future explorations aimed at targeting proteins and pathways to enhance the management of Leishmania-related diseases.

Polo-like kinase 1 (PLK1) plays a pivotal role in cell division regulation and emerges as a promising therapeutic target for cancer treatment. Consequently, the development of small-molecule inhibitors targeting PLK1 has become a focal point in contemporary research. The adenosine triphosphate (ATP)-binding site and the polo-box domain in PLK1 present crucial interaction sites for these inhibitors, aiming to disrupt the protein's function. However, designing potent and selective small-molecule inhibitors can be challenging, requiring a deep understanding of protein-ligand interaction mechanisms at these binding sites. In this context, our study leverages the fragment molecular orbital (FMO) method to explore these site-specific interactions in-depth. Through the FMO approach, we used the FMO method to elucidate the molecular mechanisms of small-molecule drug binding to these sites to design PLK1 inhibitors that are both potent and selective. Our investigation further entailed a comparative analysis of various PLK1 inhibitors, each characterized by distinct structural attributes. This comparison enhanced our understanding of the structure-activity relationships of these inhibitors, underscoring the efficacy of the FMO method in identifying critical binding features and predicting binding modes for small-molecule ligands. Furthermore, Our research spotlighted "hot spot" residues instrumental for selective and robust PLK1 binding. Our findings offer profound insights, priming the rational design of innovative potential PLK1 inhibitors with significant implications for developing anticancer therapeutics.

In this work, we incorporate a thixotropic-viscoelastic model into the widely used Computational Fluid Dynamics (CFD) software OpenFOAM, along with the rheoTool library. The model we implement is known as the Modified-Bautista-Manero (MBM), and effectively describes the rheological behavior of worm-like micellar solutions in extensional flows. We provide a detailed explanation of the numerical implementation of the model, specifically using the log-conformation tensor approach. Unlike previous works focused on this kind of fluids, we simulate inertial flows while considering convective terms in the governing equations, thus obtaining a more realistic behavior on the calculated results. The MBM model implementation is validated through numerical simulations on two different industrial-relevant geometries: the planar 4:1 contraction and the 4:1:4 contraction-expansion configurations. Furthermore, we investigate the influence of inertial, viscoelastic, and thixotropic effects on various flow field variables. These variables include velocity, viscosity, normal stresses, and corner vortex size. Our analysis encompasses both transient and steady solutions of corner vortexes across a range of Deborah and Reynolds numbers. Our results are also directly compared with simulations obtained using the non-thixotropic rubber network-based exponential Phan-Thien-Tanner (EPTT) model. From our planar 4:1 contraction results, we found that vortex-enhancement is seen when high elasticity is coupled with quick structural reformation and very low inertial effects. From our planar 4:1:4 contraction-expansion simulations, we show that an increase in inertia leads both to vortex-inhibition in the upstream channel and slight vortex-enhancement in the downstream channel. Lastly, we show the strong effect of the convection of fluidity into the fluidity profiles and into the upstream/downstream corner vortex sizes.

An inducer is one of the most important components of centrifugal pumps, whose presence will result in a significant increase in hydraulic performance and pump efficiency. The primary function of the inducer, however, is to delay the destructive phenomenon of cavitation, which has presented a considerable design challenge. Nevertheless, the amount of improvement and increase in inducer performance in both cavitation and non-cavitation modes depends critically on the radial laxity of the blade tip. As part of this study, the performance of the inducer in the cavitation state has been simulated and compared with the experimental data, which are in good agreement. This paper examines the effect of blade tip lagging on cavitation, and the results indicate that this will improve cavitation ­and delay this destructive phenomenon ­but will negatively affect the non-cavitation performance. With the increase in clearance, the range of the return current will increase at the tip of the inducer blade as well.

The current study presents a computational fluid dynamics model designed to simulate the isolation of 2D graphene components from their dispersion using a microfiltration hollow fiber membrane unit. The model utilizes Navier-Stokes and mass conservation equations to predict the flow and concentration behaviors in the system, and it employs the resistance-in-series approach to couple the fouling of the non-exfoliated graphites in the dispersion to the model. Specifically, the model accounts for the effects of the concentration polarization and cake formation of the fouling component, resulting in the increment of the transmembrane pressure (TMP) of the system. Additionally, we assumed the wettability of polymeric membrane’s inner wall enhances upon fouling by the flat layered structure material, leading to the reduction of the transmemrabe pressure. This approach demosntrates accurate reproduction of the exceptional experimental TMP behavior corresponding to the fouling of the graphite.

The combination of wet-lab experimental data on multi-site combinatorial mutations and machine learning is an innovative method in protein engineering. In this study, we present an improved innovative sequence–activity relationship (innov'SAR) methodology based on novel descriptors and digital signal processing (DSP) to construct a predictive model. In this improved approach, 21 experimental (R)-selective amine transaminases from Aspergillus terreus (AT-ATA) were used as an input to predict higher thermostability than that predicted using the existing data. We successfully improved the determination coefficient (R2) of the model from 0.66 to 0.92. In addition, root mean square deviation (RMSD) and root mean square fluctuation (RMSF) were estimated and conformation analysis based on molecular dynamics simulations was performed to verify the enhanced thermal stability of the screened mutants. The improved innov'SAR algorithm enhanced the predictive accuracy, suggesting a method for modifying the stability of AT-ATA, which may help in directed evolutionary screening and open up new avenues for protein engineering.

One of the strategies to reduce the contents of the low density lipoproteins (LDLs) in a blood is a hemoperfusion, in which case they are selectively retracted from plasma by an adsorber located outside the patient body. Recently, a photo-controllable smart surface was developed for this purpose characterised by high selectivity and reusability [C.Guo et al., ACS Applied Materials & Interfaces 2022, DOI:10.1021/acsami.2c07193]. We present a mesoscopic model for such a setup involving the azobenzene-containing polymer brush and the model LDL particles. The latter comprise an uniform spherical core covered by a shell of elongated particles representing phospholipids. The system is studied using the coarse-grained molecular dynamics simulation. We examined the dependences of the binding energy on both the length of polymer chains and the grafting density of a brush, and established optimal conditions for the adsorption. These are explained by a competition between the concentration of azobenzenes and phospholipids in the same spatial region, flexibility of polymer chains, and excluded volume effects.

The current paper provides a detailed review of the historical outbreaks of each of the four plague locust species found in South Africa, namely the brown locust, the African migratory locust, the red locust and the southern African desert locust. The history and dynamics of the plague infestations and the major local outbreaks are summarized. The typical patterns of the outbreaks of the different species are described and the threat of these locusts to agriculture in South Africa is defined. The brown locust produces regular outbreaks in the semi-arid Karoo, with large-scale eruptions of plague proportions occurring once or twice per decade. Patterns of outbreaks often repeat themselves, but the sheer size of the plague outbreaks are almost impossible to stop and the brown locust has the potential to threaten food security throughout southern Africa. The African migratory locust produces outbreaks in some of the main maize and wheat cropping areas where it is difficult to control. This locust has taken advantage of the man-made crop environment to produce an extra generation per year that was not previously possible in the original grasslands. The coastal area of KwaZulu Natal in South Africa was a prime reception and breeding area for plague invasions of the red locust in the past and the country therefore relies on the successful control of outbreaks in east and central Africa into prevent the recurrence of the plague invasions. The southern African desert locust occurs in the Kalahari Desert area and outbreaks requiring chemical control are rare.