It has been known that the performance of the High-Pressure Grinding Rolls (HPGR) varies as a function of method used to confine laterally the rolls, their diameter/length (aspect) ratio as well as their condition, if new or worn. However, quantifying these effects through direct experimentation in machines with reasonably large dimensions is not straightforward given the challenge, among others, of guaranteeing that the feed material remains unchanged. The present work couples the discrete element method (DEM) to multibody dynamics (MBD) and a novel particle replacement model (PRM) to simulate the performance of pilot-scale HPGRs grinding pellet feed. It shows that rotating side plates, in particular when fitted with studs, allow reaching more uniform forces along the bed, which also translates in a more constant product size along the rolls as well as higher throughput. It also shows that the edge effect is relatively constant with roll length, leading to substantially larger proportional edge regions for high-aspect ratio rolls. On the other hand, the product from the center region of such rolls was found to be finer when pressed at identical specific forces. Finally, rolls were found to have higher throughput, but generate a coarser product when worn following the commonly observed trapezoidal profile. The approach used in industry to compensate for roller wear by increasing the specific force and roll speed has then been demonstrated to be effective to maintain and potentially even increase product fineness and throughput, as long as the minimum safety gap is not reached.

Room-temperature phosphorescent (RTP) materials have been attracted tremendous interest owing to their unique material characteristics and potential applications for state-of-the-art optoelectronic devices. Recently, we have reported a synthesis and fundamental photophysical properties of new RTP materials based on benzil, i.e., fluorinated monobenzil derivative and fluorinated and non-fluorinated bisbenzil derivative analogues [Yamada, S. et al, Beilstein J. Org. Chem. 2020, 16, 1154–1162.]. To further understand their RTP properties, here we investigated the excited-state dynamics and photostability of the derivatives by means of time-resolved and steady-state photoluminescence spectroscopies. For these derivatives, clear RTP emissions with lifetimes on the microsecond timescale were identified. Among them, the monobenzil derivative was found to be the most efficient RTP material, showing both the longest lifetime and highest amplitude RTP emission. Time-resolved photoluminescence spectra measured at 77 K and density functional theory calculations revealed the existence of a second excited triplet state in the vicinity of the first excited singlet state for the monobenzil derivative, indicative of the presence of a fast intersystem crossing pathway. A discussion of the correlation between the excited state dynamics, emission properties, and conformational flexibility of the three derivatives is presented.

We used population reconstruction techniques to assess for the first time the population dynamics of a seagrass, Cymodocea nodosa, exposed to long-term elevated CO₂ near three volcanic seeps and compare them with reference sites away from the seeps. Under high CO₂, the density of shoots and of individuals (apical shoots), and the vertical and horizontal elongation and production rates, were higher. Nitrogen effects on rhizome elongation and production rates and on biomass, were stronger than CO₂ as these were highest at the location where the availability of nitrogen was highest. At the seep where the availability of CO₂ was highest and nitrogen lowest, density of shoots and individuals were highest, probably due to CO₂ effects on shoot differentiation and induced reproductive output, respectively. In all three seeps there was higher short- and long-term recruitment and growth rates around zero, indicating that elevated CO₂ increases the turnover of C. nodosa shoots.

The shape of the knee is a chain-like structure of an ellipsoid. This suggests that, in the latest study, in addition to rolling, there is slippage in the motion of the knee. This paper selects a mechanical braking model for cattle based on two mechanical structures in different directions at the joints. The experimental results show that the modified dynamical system has strong chaotic properties. This can be one of the basis for judging various health states.

Metal-organic frameworks (MOFs), composed of metal nodes and inorganic linkers are promising for a wide range of applications due to their unique periodic frameworks that can be flexibly tuned. Understanding of the structure-activity relationships can facilitate the development and application of MOFs nanomaterials. Transmission electron microscopy (TEM) is a one-of-a-kind technique capable of characterizing MOFs microstructures at the atomic scale. Besides, in-situ TEM set-ups make it possible to direct visualize the microstructural evolution of MOFs in real time, which enables monitoring transitions of MOFs during growth as well as under working conditions. However, MOFs are so sensitive to the high-energy electron beam which makes TEM-based characterizing methods challenging. In this review, we first introduce the main damage mechanisms for MOFs under electron beam irradiation and two strategies to minimize the damages: low-dose TEM and cryo-TEM. Then, we discuss the techniques combined with the two strategies to analyze the MOFs’ microstructure, including three-dimensional electron diffraction, direct detection electron counting camera, and iDPC-STEM. Groundbreaking milestones and research advances with respect to static characterization of MOFs structures are highlighted. In-situ TEM studies are exemplary reviewed to provide insights into MOFs dynamics induced by various stimuli. Additionally, perspectives on promising techniques that may further facilitate the MOFs study using TEM are analyzed.

Borneol and menthol were two terpenes wildly used as penetrate enhancer in transdermal drug delivery. To explore their penetration enhancement effect towards hydrophilic drug, 5-FU was selected as model drug. A method combined vitro permeation studies and coarse grain molecular dynamics was used to investigate their penetration enhancement effect towards 5-FU. As a result, although both borneol and menthol showed a penetration enhancement effect towards 5-FU, they differed a lot in the penetration enhancement mechanism, which was also thought to account for their different penetration enhancement effect. As for menthol, SC bilayer disrupting effect seemed to be its main mechanism. While for borneol, its mechanism seemed to be more complicated. Except for disrupting the SC bilayer, it could also increase the permeation of 5-FU by enhancing the diffusion rate of 5-FU or inducing the formation of transient pore. All of this enable us a molecular understanding of borneol and menthol’s penetration enhancement effect towards hydrophilic drug, which might provide some guidance in the latter research and application.

The present work highlights some of the dynamic couplings observed in a series of tests performed in a wave basin with a scaled-model of a FOWT with semi-submersible substructure. The model was moored by means of a conventional chain catenary system and an actively controlled fan was used for emulating the thrust loads during the tests. A set of wave tests comprising regular and irregular waves was done for different wave angles and wind velocities. The experimental records illustrate the main coupling effects involved and how they affect the FOWT motions in waves, especially when the floater presents a non-negligible tilt angle.. In addition, an analysis of the frequency-domain dynamic model was made in order to evaluate its ability to capture these effects properly. The influence of different modes of fan response, floater trim angles (changeable with ballast compensation) and variations of the mooring stiffness with the offsets were investigated in the analysis. Results attest that significant changes in the FOWT responses may indeed arise from coupling effects, thus indicating that caution must be taken when simplifying the hydrodynamic frequency-domain models often used as a basis for the simulation of FOWTs in waves and in in optimization procedures for the design of the floater and mooring lines.

The design of more efficient photosensitizers is a matter of great importance in the field of cancer treatment by means of photodynamic therapy. One of the main processes involved in the activation of apoptosis in cancer cells is the oxidative stress on DNA once a photosensitizer is excited by light. As a consequence, it is a matter of great relevance to investigate in detail the binding modes of the chromophore with DNA, and the nature of the electronically excited states that participate in the induction of DNA damage, for example, charge-transfer states. In this work, we investigate the electronic structure of the anthraquinone photosensitizer intercalated into a double-stranded poly(dG-dC) decamer model of DNA. First, the different geometric configurations are analyzed by means of classical molecular dynamics simulations. Then, the excited states for the most relevant poses of anthraquinone inside the binding pocket are computed by an electrostatic-embedding quantum mechanics/molecular mechanics approach, where anthraquinone and one of the nearby guanine residues are described quantum mechanically to take into account intermolecular charge-transfer states. The excited states are characterized as monomer, exciton, excimer and charge-transfer states based on the analysis of the transition density matrix, and each of these contributions to the total density of states and absorption spectrum is discussed in terms of the stacking interactions. These results are relevant as they represent the footing for future studies on the reactivity of anthraquinone derivatives with DNA and give insights on possible geometrical configurations that potentially favor the oxidative stress of DNA.

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.

Titanium dioxide nanoparticles have risen concerns about their possible toxicity and the European Food Safety Authority recently banned the use of TiO2 nano-additive in food products. Following the intent of relating nanomaterials atomic structure with their toxicity without having to conduct large scale experiments on living organisms, we investigate the aggregation of titanium dioxide nanoparticles using a multi-scale technique: starting from ab initio Density Functional Theory to get an accurate determination of the energetics and electronic structure, we switch to classical Molecular Dynamics simulations to calculate the Potential of Mean Force for the connection of two identical nanoparticles in water; the fitting of the latter by a set of mathematical equations is the key for the upscale. Lastly, we perform Brownian Dynamics simulations where each nanoparticle is a spherical bead. This coarsening strategy allows studying the aggregation of a few thousand nanoparticles. Applying this novel procedure, we find three new molecular descriptors, namely, the aggregation free energy and two numerical parameters used to correct the observed deviation from the aggregation kinetic described by the Smoluchowski theory. Molecular descriptors can be fed into QSAR models to predict the toxicity of a material knowing its physicochemical properties, without having to conduct large scale experiments on living organisms.

Cathepsin D (CatD; EC 3.4.23.5) family peptidases of parasitic organisms are regarded as potential drug targets as they play critical roles in the physiology and pathobiology of parasites. Previously, we characterized the biochemical features of cathepsin D isozyme 2 (CatD2) in the carcinogenic liver fluke Clonorchis sinensis (CsCatD2). In this study, we performed all-atomic molecular dynamics simulations by applying different systems for the ligand-free/bound forms under neutral and acidic conditions to investigate the pH-dependent structural alterations and associated functional changes in CsCatD2. CsCatD2 showed several distinctive characteristics as follows: 1) CsCatD2-inhibitor complex formed more hydrogen bonds; 2) acidic pH caused major conformational transitions from open to closed state in this enzyme; 3) neutral pH induced displacement of the N-terminal part to hinder the accessibility of the active site and open allosteric site of this enzyme; and 4) the flap dynamics metrics, including distance (d1), TriCα angles (θ1 and θ2), and dihedral angle (ϕ), account for the asymmetrical twisting motion of the active site of this enzyme. These findings provide an in-depth understanding of the pH-dependent structural dynamics of CsCatD2 and basic information for the rational design of an inhibitor as a drug targeting CsCatD2.

The computing power of smartphones has not received considerable attention in the mainstream education system. Most of the education-oriented smartphone applications (apps) are limited to general purpose services like Massive Open Online Courses (MOOCs), language learning, and calculators (performing basic mathematical calculations). Greater potential of smartphones lies in educators and researchers developing their customized apps for learners in highly specific domains. In line with this, we present Fluid Dynamics, a highly accurate Android application for measuring flow properties in compressible flows. This app can determine properties across the stationary normal and oblique shock, moving normal shock and across Prandtl $-$ Meyer expansion fan. This app can also measure isentropic flows, Fanno flows, and Rayleigh flows. The functionality of this app is also extended to calculate properties in the atmosphere by assuming the International Standard Atmosphere (ISA) relations and also flows across the Pitot tube. Such measurements are complicated and time-consuming since the relations are implicit and hence require the use of numerical methods, which give rise to repetitive calculations. The app is an efficient semi-implicit solver for gas dynamics formulations and uses underlying numerical methods for the computations in a graphical user interface (GUI), thereby easing and quickening the learning of concerned users. The app is designed for the Android operating system, the most ubiquitous and capable surveillance platform, and its calculations are based on JAVA based code methodology. In order to check its accuracy, the app's results are validated against the existing data given in the literature.

One of the principal hallmarks of Alzheimer’s disease (AD) is related to the aggregation of amyloid-β fibrils in an insoluble form in the brain, also known as amyloidosis. Therefore, a prominent therapeutic strategy against AD consists either in blocking the amyloid aggregation and/or destroying the already formed aggregates. Natural products have shown significant therapeutic potential as amyloid inhibitors from in vitro studies as well as in vivo animal tests. In this study, the interaction of five natural biophenols (curcumin, dopamine, (-)-Epigallocatechin-3-gallate, Quercetin, and Rosmarinic acid) with the amyloid-β(1-40) fibrils has been studied through computational simulations. The results allowed the identification and characterization of the different binding modalities of each compounds and their consequences on fibril dynamics and aggregation. It emerges that the lateral aggregation of the fibrils is strongly influenced by the intercalation of the ligands, which modulate the double-layered structure stability.

In the context of market relations in agriculture in the Kyzylorda region, in order to meet the needs of animal husbandry in complete feed, it is necessary to create a solid forage base. The successful solution to the tasks of increasing the number of livestock and increasing the productivity of animal husbandry in the ecological conditions of the Aral Sea region largely depends on the timely procurement of feed and the transfer of feed production to an industrial basis. It is possible to increase the production of high-quality feeds through the introduction of high-yielding varieties, the use of new resource-saving cultivation and harvesting technologies, the optimal organization of cultivation production processes, and increasing the efficiency of the use of technical means. Of all the harvested types of feeds, alfalfa has the best effect on increasing milks yield and meat gains. The green mass of alfalfa is well-eaten by all farm animals. For example, when feeding cattle, its utilization rate is 92.6%. In terms of protein richness, alfalfa hay surpasses many other feeds, so 100 kg of alfalfa hay contains 11.6 kg of digestible protein, 1.77 kg of calcium, 0.22 kg of phosphorus, and 4.5 g of carotene. In addition, in the conditions of rice crop rotation, according to its biological characteristics, alfalfa (Medicago sativa L.) is considered indispensable in agrotechnical and reclamation relations, especially in saline soils. The economic value of alfalfa lies in its wide ecological plasticity, the ability to grow back quickly after mowing, and high productivity.

Bayesian techniques for engineering problems, that rely on Gaussian process (GP) regression, are known for their ability to quantify epistemic and aleatory uncertainties and for being data efficient. The mathematical elegance of applying these methods usually comes at a high computational cost when compared to deterministic and empirical Bayesian methods. Furthermore, using these methods becomes practically infeasible in scenarios characterized by a large number of inputs and thousands of training data. The focus of this work is on enhancing Gaussian Process-based metamodeling and model calibration tasks, when the size of the training datasets is significantly large. To achieve this goal, we employ a stochastic variational inference algorithm that enables rapid statistical learning of the calibration parameters and hyperparameter tuning, while retaining the rigor of Bayesian inference. The numerical performance of the algorithm is demonstrated on multiple metamodeling and model calibration problems with thousands of training data.

This study aims to investigate the impact of body heat loss on the thermal and aerodynamic conditions in a whole-body cryotherapy chamber. The underlying hypothesis is that the heat generated by the human body alters the thermal and aerodynamic environment inside the cabin. A numerical study was conducted to test this hypothesis to analyze the thermodynamic exchanges between the human body and the cabin during a 3-minute whole-body cryotherapy session. The computational fluid dynamics (CFD) approach was used to study the unsteady heat transfer between the human body and the interior of the cryotherapy cabin. A thermal boundary condition, based on a mathematical model developed from experimental data, was applied to simulate skin cooling kinetics over time. The post-processing of the 3D results, including temperature, velocity fields, and thermal flux maps at the body surface, provided insight into the thermo-convective mechanisms involved in a whole-body cryotherapy session. The study found that body heat loss significantly affects the temperature fields inside the cabin, leading to global modifications of the aeraulic and thermal conditions. These findings suggest that cryotherapy protocols may need to be adjusted or the cabin set temperature optimized to enhance the therapeutic benefits.

This article encapsulates an exploration of seizure dynamics through the lens of computational modeling in epilepsy. Starting with a foundational understanding of the FitzHugh-Nagumo model, asimplified representation of neuronal activity, we try to understand the intricacies of epileptic seizures. We methodically demonstrated the transition from normal neuronal activity to a seizure-like state by altering key parameters in the model, such as external current and coupling strength. This was followed by an extension of the model to a network of neurons, simulating the complex interactions and synchronization patterns indicative of seizure propagation. Numerical simulations were conducted to visualize the impact of varying coupling strengths on network dynamics, offering insights into the mechanisms of seizure initiation and spread. The study was complemented by a discussion on the implications of these findings for understanding epilepsy, highlighting the bridging of theoretical models with clinical understanding. Our approach not only illuminates the potential of computational models in epilepsy research but also underscores the significance of interdisciplinary collaboration in advancing our comprehension of neurological disorders. Through this article, we aim to provide a nuanced perspective on the modeling of epileptic seizures, offering a valuable resource for researchers and clinicians in the field.

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.

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.

A self-consistent charge density-functional tight-binding method combined with molecular dynamics simulations is employed to reveal the effect of polymorph on the thermal decomposition stability of 1,1-Diamino-2,2-Dinitroethylene (FOX-7). Two types of heating, constant temperature heating and temperature-programmed heating, are adopted. Potential evolution indicates that γ-FOX-7 possesses the lowest thermal stability, as it is closer to the decomposition state. Crystal form has an important influence on the thermal decomposition of FOX-7, resulting in different decomposition rates and initial reactions. In general, β- and γ-FOX-7 always decompose more completely than α-FOX-7. This work emphases the importance of polymorph dependent initial decay of an energetic polymorphic compound once heated in a volume constrained condition.

We study the synchronous dynamics of three diffusively coupled erbium-doped fiber lasers (EDLFs) in the unidirectional ring configuration without external pump modulation. The dynamical behavior of the system is analyzed using time series, Fourier spectra, Poincaré sections, bifurcation diagrams, and Lyapunov exponents for different values of the coupling strength. For weak coupling, we observe a well-known route to chaos from a stable equilibrium through a Hopf bifurcation and a series of torus bifurcations as the coupling strength is increased. An interesting result is found for large values of the coupling strength, where the phase locking is close to zero. This allows a significant increase in the peak energy of the EDFLs pulses, i.e., above the coupling strength the lasers switch to a Q-switching mode with large-amplitude short pulses. This result allows us to propose a new method for increasing the laser pulse energy based on the control of the bistability by the rotating wave in the array of three unidirectionally ring-coupled EDFLs as a function of the coupling strength. In our system, we were able to increase the peak laser power by almost 20 times more than a continuous single EDFL.

Global warming is one of the problems of human civilization and decarbonization policy is the main solution to this problem. In this work, we propose an alternative method of using the gravity-assist by the asteroids to increase the orbital distance of the Earth from the Sun. We can manipulate the orbit of asteroids in the asteroid belt by solar sailing and propulsion engines to guide them towards the Mars orbit and a gravitational scattering can put asteroids in a favorable direction to provide an energy loss scattering from the Earth. The result would be increasing the orbital distance of the earth and consequently cooling down the Earth’s temperature. We calculate the increase in the orbital distance of the earth for each scattering and investigate the feasibility of performing this project.

The contamination of areas around solid urban waste dumps is a global challenge for the maintenance of environmental quality in large urban centres in developing countries. This study applied geophysical methods (electrical resistivity) to identify leachate contamina-tion plumes in the subsoil and groundwater, as well as to describe their temporal (2020 and 2021) dynamics in the lithology and groundwater around the Hulene - B waste dump, Maputo, Mozambique. Geophysical methods (electrical resistivity) were applied to identify possible groundwater contamination plumes, their dynamics, mechanisms of their enrichment and dispersion. Eight 400 m electrical resistivity profiles were performed, four profiles in January 2020 and four profiles in May 2021, overlapped, and the data were inverted with RES2D software. The electrical resistivity models indicate an E - W move-ment of large contamination plumes that dilute superficially into the natural surface wa-ter receiving basin and groundwater, creating zones of resistive anomalies. The thickness of the plumes in the subsurface environment was shown to be extensive in summer for profiles 1a and 2b and we associate it with the higher leachate production and migration mechanisms, which are intense in the hot and rainy season. Profile 4b showed the prop-agation of anomalous surface and subsurface areas, which was associated with higher leachate production and migration process in the new deposition zone (west). The spatial distribution of contamination plumes at both stations reduced significantly as we moved further away from the waste deposit, revealing the attenuating effect of groundwater and lithological substrate (Profile 3 a, b, and fig.7).

The nucleus has been studied for well over 100 years, and chromatin has been the intense focus of experiments for decades. In this review, we focus on an understudied aspect of chromatin biology, namely the chromatin fiber polymer's mechanical properties. In recent years, innovative work deploying interdisciplinary approaches including computational modeling, in vitro manipulations of purified and native chromatin have resulted in deep mechanistic insights into how the mechanics of chromatin might contribute to its function. The picture that emerges is one of a nucleus that is shaped as much by external forces pressing down upon it, as internal forces pushing outwards from the chromatin. These properties may have evolved to afford the cell a dynamic and reversible force-induced communication highway which allows rapid coordination between external cues and internal genomic function.

Measurements of optical properties have been used for decades to study particle distributions in the ocean. They have been found useful to constrain suspended mass concentration as well as particle-related properties such as size, composition, packing (particle porosity or density) and settling velocity. Optical properties, however, provide measurements that are biased, as certain particles (based on size, composition, shape or packing) contribute to a specific property more than others. Here we study this issue both theoretically as well as by contrasting different optical properties collected simultaneously in a bottom boundary layer, to highlight the utility of such measurements as well as the biases we are likely to encounter using different optical properties to study suspended particles. In particular, we investigate the possibility to infer settling velocity from vertical profiles of optical measurements, finding that the effects of aggregation dynamics can seldom be ignored.

Quantum Computation, in the gate array version, uses logical gates adopting convenient forms for computational algorithms based on those of classical computation. There, two-level quantum systems are the basic elements connecting the binary nature of classical computation with the settlement of quantum processing. Despite, their design depends on specific quantum systems and physical interactions involved, exacerbating the dynamics analysis. Predictable and controllable manipulation should be addressed to control the quantum states, but resources are restricted to limitations imposed by the physical settlement. This work presents a formalism to decompose the quantum information dynamics in SU(2^2d) for 2d-partite two-level systems into 2^2d-1 SU(2) quantum subsystems. Decomposition lets to set control procedures, to generate large entangled states and to design specialized dedicated quantum gates. There, easy and traditional operations proposed by quantum computation are recovered for more complex and large systems. Alternating the parameters of local and non-local interactions, the procedure states a universal exchange semantics on the generalized Bell states basis. It could be understood as a momentary splitting of the 2d information channels into 2^2d-1 pairs of 2 level quantum information subsystems and a settlement of the quantum information manipulation free of the imposed restrictions by the underlying physical system.

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.

Nitrile butadiene rubber (NBR) and its various composites are extensively studied as matrix materials for oil-free lubricated mechanical friction surfaces. While numerous macroscopic friction experiments can compare the frictional performance of different NBR composites, the complex material preparation and low experimental efficiency pose challenges. Nanoscale molecular dynamics (MD) simulations can help develop materials with improved friction properties, but they cannot directly provide the friction coefficients of actual macroscopic friction surfaces. Therefore, it is important to integrate the advantages of macroscopic and nanoscale friction studies and perform a synergistic analysis to modify the friction properties of composite materials. In this study, a multi-scale approach is proposed to simulate the frictional characteristics of carbon nanotube (CNT)-reinforced NBR by combining the MD friction simulation， micromechanical bridging model, and macroscopic finite element analysis (FEA) methods. The results of the multi-scale friction simulation of copper (Cu)-CNT/NBR composites show that the addition of CNTs significantly improves the frictional properties of NBR, and the extent of the improvement is related to the mass fraction of CNTs. As the mass fraction of CNTs increases (0%, 1.25%, 2.5%, 5%), the coefficient of friction decreases from 0.50 to 0.38. The results are validated by ring-block friction experiments at the same scale as the simulations.

Objective: The stability of the flight phase in ski jumping is crucial for athletes' performance and safety. This study aims to investigate the influence of unfavorable conditions on aerodynamic characteristics and flight stability through computational fluid dynamics (CFD) numerical simulations. Methods: The ski jumper and the skis are considered as a multi-body system. A detailed three-dimensional (3D) model of this multi-body system under a commonly observed posture during flight is established. The partially averaged Navier-Stokes (PANS) turbulence model is employed, and CFD simulations are conducted to predict the aerodynamic characteristics of the multi-body system under lateral environmental wind and asymmetric postures during flight phase. The conditions of asymmetric postures include yaw rotation and roll rotation. Results: (1) Lateral environmental wind generated yaw force, yaw moment, and roll moment, which influenced the lift, drag, and pitch moment of the athlete. These forces and moments were relatively small at lower wind speeds (less than 3 m/s) and became more significant at higher wind speeds (greater than 4.5 m/s). (2) Under the influence of yaw rotation or roll rotation, the multi-body system exhibited noticeable yaw force, yaw moment, and roll moment, all showing a monotonic increasing trend. Moreover, they had a significant impact on the lift, drag, and pitch moment of the multi-body system. Conclusion: (1) The influence of unfavorable conditions is complex, resulting in significant yaw force, yaw moment, and roll moment on the multi-body system. The adverse effects of roll rotation were generally greater than those of yaw rotation. (2) The multi-body system exhibited self-stabilizing tendencies in yaw and roll. This phenomenon can provide a solution to maintain flight stability by employing appropriate yaw or (and) roll rotation angles, effectively compensating for or even eliminating the adverse effects of lateral environmental wind. (3) Understanding the mechanisms of how unfavorable conditions affect the aerodynamic characteristics and stability during flight in ski jumping can provide valuable assistance for real-time prediction and decision-making during competitions, as well as scientific guidance for training athletes stable flight control and techniques and improving their sport performance.

The novel coronavirus pneumonia epidemic is still raging around the world. Therefore, during the period of a global pandemic, maintaining the normal circulation of medicine and health fields is the key to fight against the epidemic. This paper based on relevant data such as the export volume of cross-border e-commerce in Hangzhou, China from 2015 to 2019, the article uses system dynamics modeling to explore the impact of overseas warehouse services on cross-border e-commerce export transactions. Studies have shown that the introduction of overseas warehouses has significantly improved customer satisfaction and improved the quality of cross-border logistics services, which has a positive impact on cross-border e-commerce export transactions. Through sensitivity analysis, it can be seen that under the same conditions, the efficiency of customs clearance has the greatest impact on overseas warehouse services. Therefore, when allocating various investments in overseas warehouses, you can favor the customs clearance process to enhance the competitiveness of the cross-border e-commerce market and provide a feasible experience for healthcare supplies export from cross-border e-commerce.

This article objectively assesses, the hypothesis of the streamline's shape theory and its formulated equation. The deduction of proof uses algebra rather than first-order partial differential equations to address the specific hypothesis of "Streamline's shape theory" from the fundamental perspective of applied mathematics and scientifically derives mathematical relations of the axioms and corollaries in the field of fluid dynamics. The algebraic methods employed provide progressively more distinct and precise solutions compared to first-order partial differential equations. The foremost objective of this work is to evaluate if the formulations of the streamline's shape theory can have solutions for inviscid-incompressible and viscid-compressible flows of Newtonian fluids and to identify their nature. Secondly, to understand how the topology of the body and the free-stream conditions affect these solutions with due regards to the shape and size of the body interacting with the fluid flow. Finally, to explore the possibility of this theory to develop a CFD solver for streamline simulation to reduce the experimentation in the analysis of flow-structure interactions of Newtonian fluids and also to identify its scope of applications and limitations.

Climate warming is expected to have pronounced effects on Arctic and Subarctic ecosystems, especially regions underlain by discontinuous and relatively warm permafrost. The main goal of this research is to evaluate the vulnerability and dynamics of permafrost under climate warming across the various ecotypes in respect of ecosystem stability, socioeconomic impact, and for better understanding possible future environmental changes. We suggested the new version of the spatially distributed permafrost dynamics model (GIPL2-MPI), which is developed in the Geophysical Institute, University of Alaska Fairbanks. This model is based on the ecosystem approach to simulate the permafrost dynamics, which we are discussing in this paper. We combined ground-based observations and numerical freeze/thaw modeling using climate-ecosystem-permafrost interactions to understand the physical processes and mechanisms controlling permafrost physical state. We predict the changes in permafrost conditions using output from two GCMs (NCAR-CCSM4 and GFDL-CM3) and Five-Model Average Ensemble for the RCP-4.5 and RCP-8.5 scaled down to 1 by 1 km spatial resolution (https://uaf-snap.org/) across entire Alaska. Our result shows that by the end of the current century widespread near-surface permafrost degradation could begin everywhere in Alaska southward of the Brooks Range as well as across some spots at the North Slope Alaska.

The current outbreak of coronavirus disease (COVID-19) caused by SARS-CoV-2 in Wuhan, China has killed more than 2600 people since December 2019. Currently there is no effective treatment for this epidemic. Drug for anti SARS-CoV-2 are urgently needed. In this study we evaluated two compound libraries containing launched drugs and compounds from 300 kinds of Traditional Chinese Medicine in order to find anti SARS-CoV-2 drugs. Docking and then calculating binding free energy were performed as workflow against four key anti-SARS-CoV-2 drug targets, 3CLpro, PLpro and RdRp from SARSCoV-2, and AAK1 from human as well. As a result, drugs launched with potential for antiviral usage were selected in the hope of providing some knowledge for future drug discovery.

An existing simplified simulation model of global climate, population, economy, and governance is extended, through statistical and other data analysis, to include several measures of human well-being and population displacement. The revised model is used to explore (in testing to the year 2060) vicious cycles and causal cascades that, some have warned, could lead to acceleration of climate change in the coming decades. Model scenario testing addresses two uncertainties, namely the strength of the effect of climate change on governance erosion, and the strength of the “heat trap” effect from physical tipping points such as ice loss and permafrost thaw. This testing indicates that a strong heat trap effect could very well accelerate climate change, but that even a strong governance erosion effect is unlikely to do so. Governance erosion would hurt human well-being but is probably not much of a climate threat per se. These results are tentative but point to the possibility of formally modeling causal cascades beyond what the larger climate models have done to date.

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.

Molecular dynamics simulation is currently the theoretical technique eligible to simulate a wide range of systems from soft condensed matter to biological systems. However, of the excellent results that the technique has arrogated, this approach remains computationally expensive, but with the emergence of the new supercomputing technologies bases on graphics processing units graphical processing units-based systems GPUs, the perspective has changed. The GPUs allow performing large and complex simulations at a significantly reduced time. In this work, we present recent innovations in the acceleration of molecular dynamics in GPUs to simulate non-Hamiltonian systems. In particular, we show the performance of measure-preserving geometric integrator in the canonical ensemble, that is, at constant temperature. We provide a validation and performance evaluation of the code by calculating the thermodynamic properties of a Lennard-Jones fluid. Our results are in excellent agreement with reported data reported from literature, which were calculated with CPUs. The scope and limitations for performing simulations of high-throughput MD under rigorous statistical thermodynamics in the canonical ensemble are discussed and analyzed.

Our earlier work has tentatively shown that the hierarchy of fermion masses and mixing angles follows from the universal behavior of nonlinear dynamics. In this brief sequel we survey a similar scenario in which the Cabibbo angle arises from the nonlinear dynamics of charged-current interactions.

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.

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.

This review examines the relationship between blackhole activity and kinematic gas-star misalignment in brightest group galaxies (BGGs) with different merger rates. The formation history of galaxy groups is assessed through "age-dating" as an indicator of distinct major mergers involving the BGG. BGGs within groups characterized by a higher frequency of major mergers are more likely to host active SMBHs. A consistent correlation is identified between the level of black hole activity, as indicated by the 1.4 GHz and 325 MHz radio emissions, and the degree of kinematic misalignment between the gas and stellar components in BGGs. In dynamically relaxed groups, where blackhole accretion rate is relatively (∼1 dex) lower due to the lack of recent ( ≤1 Gyr) major mergers, there is reduced (∼ 30%) misalignment between the gas and stellar components of BGGs compared to unrelaxed groups. Additionally, the study reveals that BGGs in unrelaxed groups show higher levels of star formation rate and increased occurrence of mergers, contributing to observed color differences. Exploring the properties and dynamics of the gas disc influenced by mechanical AGN feedback through hydrodynamic simulations suggests that AGN wind-induced effects further lead to persistent gas misalignment of the disk around the supermassive blackhole.

In this review, the potential of an emerging field of interdisciplinary climate research, that is the Coastal Boulder Deposits (CBDs) as natural archives for intense storms, is explored with particular reference to the Mediterranean region. First, the identification of the pertinent scientific articles was performed by using Web of Science (WoS) engine. Thus, the selected studies have been analysed to feature CBDs produced and/or activated during the last half century. Then, the meteorological events responsible to the literature reported cases were analysed in some details using the web archives of the Globo-Bolam-Moloch model cascade. The study of synoptical and local characteristics of the storms involved in the documented cases of boulder production/activation proved useful to assess the suitability of selected sites as geomorphological storm proxies. It is argued that a close and fruitful collaboration involving several scientific disciplines is required to develop this climate research field.

We present contrast information, a novel application of some specific cases of relative entropy measures, designed to be useful for cognitive modelling of sequential perception of continuous signals. We explain the relevance of entropy in cognitive modelling of music and language. Then, as a first step to demonstrating the utility of constrast information for that purpose, we show empirically that its discrete case correlates well with existing successful cognitive models in the literature. We explain some interesting properties of constrast information. Finally we propose future work towards a cognitive architecture that uses it.

Auxins are chemical compounds of wide interest, mostly due to their role in plant metabolism and development. Since the latter half of the XX century, synthetic auxins have been used as herbicides, presenting notable advantages, such as low toxicity in humans. As of today, extensive descriptions of syntetic and natural auxins have been made; yet studies centered on the molecular recognition process of auxins are scarce. Herein, we present a comprehensive in silico characterization of auxin receptor TIR1, using structure based methods to aid de novo design of putative ligands. In addition, we conducted binding site characterization using cosolvent molecular dynamics and enhanced sampling simulations with reference ligands. We also present a database of putative auxins and decoy compounds which can aid further studies focusing on synthetic auxin design. To the best of our knowledge, this study is the first of its kind focusing on TIR1.

Computational modeling (CM) is a versatile scientific methodology used to examine the properties and behavior of complex systems, such as polymeric materials for biomedical bioengineering. CM has emerged as a primary tool for predicting, setting up, and interpreting experimental results. Integrating in silico and in vitro experiments accelerates scientific advancements, yielding quicker results at a reduced cost. While CM is a mature discipline, its recent prominence in Bio-medical Engineering for biopolymer materials has recently gained prominence. In biopolymer biomedical engineering, CM focuses on three key research areas: A) Computer-aided design (CAD/CAM), B) Finite Element Analysis, and C) Molecular Dynamic Simulations. This review centers on Molecular Dynamics (MD) simulations in biopolymers, analyzing structural, functional, and evolutionary aspects of biomolecular systems over time. MD simulations solve Newton's equations of motion for all-atom systems, generating spatial trajectories for each atom, providing insights into properties like water absorption on biopolymer surfaces and interactions with solid surfaces, crucial for biomaterial assessment. This review offers readers a comprehensive overview of the diverse applications of Molecular Dynamics (MD) simulations on biopolymers. Furthermore, it emphasizes the flexibility, robustness, and synergistic relationship between in silico and experimental techniques.

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.

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.

Zirconium nitride (Zr-N) is a candidate material for inert matric fuel elements in breeder reactors. They have shown exceptional resistance to radiative corrosive environments. They have shown excellent resistance to radiation stability at operational conditions in current generation reactors. But being a candidate nuclear fuel material in generation reactors, their radiation stability at higher temperature conditions observed has not been reported. We have employed molecular dynamics simulations to study the damage cascades and radiation stability of ZrN at 600K. The process of primary damage evolution by considering varying overlapping cascades with 10, 20 keV incident PKA’s reported here. The defects interface interaction and diffusion mechanism at the interface are reported.

This article addresses a challenge modeling novices face in model conceptualization: the recognition of behavior modes. Despite behavior modes being at the heart of system dynamics modeling, there is no unifying taxonomy for them, making them harder to learn for beginners. The article proposes criteria a taxonomy should satisfy, critically reviews previous taxonomies in the literature, and then introduces a new consistent taxonomy based on slope and curvature with mode names that refer only to visual cues and free of references to prior mathematical or domain-specific knowledge. Evidence from an exploratory experiment suggests that novices actually have difficulties classifying curves when using previous taxonomies. Links from these elementary modes to analogous terms in other taxonomies in diverse disciplines allow this taxonomy to be related to other ones. The article concludes by mentioning relevant limitations and future steps.

The occurrence and intensity of the detonation phenomenon at spark-ignition (SI) engine conditions is investigated, with the objective to successfully predict super-knock and to elucidate the effect of kinetics and transport at the ignition front. The computational singular perturbation (CSP) framework is employed in order to investigate the chemical and transport mechanisms of deflagration and detonation cases in the context of 2D high-fidelity numerical simulations. The analysis revealed that the detonation development is characterized by: (i) stronger explosive dynamics and (ii) enhanced role of convection. The role of chemistry was also found to be pivotal to the detonation development which explained the stronger explosive character of the system, the latter being an indication of the system's reactivity. The role of convection was found to be enhanced at the edge of the detonating front, thereby suggesting that it is the result and not the cause of the detonation onset. Moreover, the increased contribution of convection was found to be related mainly to heat convection. Remarkably, the detonation front was mainly characterized by dissipative and not explosive dynamics. Finally, diffusion was found to have negligible role to both examined cases.

Two modal decomposition techniques, including proper orthogonal decomposition (POD) and dynamic mode decomposition (DMD), are used to identify the wake patterns past single and two crossing cylinders in 60° and 90° arrangements with gap ratio G = 4. The flow is simulated using direct numerical simulations (DNS) for Reynolds numbers Re = 100. The spatial scale of flow decreases with increasing modal frequency from the modal analysis. Two main modes are identified in the wake of the cylinders, namely spatially antisymmetric and symmetric modes. Antisymmetric and symmetric modes are related to cylinders’ vortex shedding and shedding vortices’ shift motion, respectively, whose frequencies are odd and even multiples of cylinders’ lift force frequency. In addition, a low-frequency mode concerning the shadowing effect of the downstream cylinder (DC) in 90° arrangement is found in the wake of the DC centre.

Microfluidic devices or microdevices refer to systems with a characteristic length in the micrometer range. Systems in this size allow handling small quantities of reagents and samples, with reduced residence time, better control of chemical species concentration, high heat and mass transfers, and high surface/volume ratio. These characteristics led to the application of these microdevices in several areas, such as biological systems, energy, liquid-liquid extraction, food, agricultural sectors, pharmaceuticals, flow chemistry, microreactors, and biodiesel synthesis. Microreactors are devices that have interconnected microchannels, in which small amounts of reagents are manipulated and react for a certain period of time. The traditional characteristics of microreactors are less quantities of reagents and samples, high surface area in relation to volume (10000 m² m^-3), reduction of resistance to heat and mass transfer, reduced reaction times, and narrower residence time distributions. In recent years, several studies have been carried out on biodiesel production in microreactors that explore the influence of operating conditions, mixing and reaction yield, numbering, and especially the microdevices design. Despite all the advantages of microreactors, the literature shows that there are only a few applications on an industrial scale. Two main reasons that hinder the adoption of this technology are the scale-up to a large enough volume to deliver the necessary production capacity and the costs related to industrial manufacturing microreactors. It is often stated that large-scale production of microreactors can be easily achieved by numbering-up. However, researches show that an incredibly high number of microdevices would be needed, which results in a technical unfeasibility and a strong impact on the construction costs of the industrial system. The present review aims to show whether microreactors can replace conventional biodiesel production processes and how this replacement technology could be carried out. The current chapter was divided into the following sections: Introduction, Synthesis and Purification of Biodiesel in Microreactors, Fundamentals of CFD, and Fundamentals of Scale-up. Finally, conclusions and future perspectives are exposed.

Our work uses Iterative Boltzmann Inversion (IBI) to study the coarse-grained interaction between 20 amino acids and the representative carbon nanotube CNT55L3. IBI is a multi-scale simulation method that has attracted the attention of many researchers in recent years. It can effectively modify the coarse-grained model derived from the Potential of Mean Force (PMF). IBI is based on the distribution result obtained by All-Atom molecular dynamics simulation, that is, the target distribution function, the PMF potential energy is extracted, and then the initial potential energy extracted by the PMF is used to perform simulation iterations using IBI. Our research results have gone through more than 100 iterations, and finally, the distribution obtained by coarse-grained molecular simulation (CGMD) can effectively overlap with the results of all-atom molecular dynamics simulation (AAMD). In addition, our work lays the foundation for the study of force fields for the simulation of the coarse-graining of super-large proteins and other important nanoparticles.

Confinement can induce substantial changes in the physical properties of macromolecules in suspension. Soft confinement is a particular class of restriction where the boundaries that constraint the particles in a region of the space are not well-defined. This scenario leads to a broader structural and dynamical behavior than the observed in systems enclosed between rigid walls. In this contribution, we study the ordering and diffusive properties of a two-dimensional colloidal model system subjected to a one-dimensional parabolic trap. Increasing the trap strength makes it possible to go through weak to strong confinement, allowing a dimensional transition from two- to one-dimension. The non-monotonic response of the static and dynamical properties to the gradual dimensionality change affects the system phase behavior. We find that the particle dynamics is connected with the structural transitions induced by the parabolic trap. In particular, at low and intermediate confinement regimes, complex structural and dynamical scenarios arise, where the softness of the external potential induces melting and freezing, resulting in faster and slower particle diffusion, respectively. Besides, at strong confinements, colloids move basically along one direction, and the whole system behaves structurally and dynamically similar to a one-dimensional colloidal system.

The oncogenic potential of high-risk HPVs is focused on producing the E6 and E7 oncoproteins responsible for disrupting the control of the cell cycle. Epidemiological studies propose the presence of the N29S and H51N variants of the HPV16 E7 protein as a significant association with cervical cancer. It has been suggested that changes in the amino acid sequence of E7 variants may affect the oncoprotein 3D structure; however, this remains unknown. Analysis of the structural differences of the HPV16 E7 protein and its variants (N29S and H51N) was performed through homology modeling and structural refinement by molecular dynamics simulation. We propose for the first time a 3D structure of the E7 reference protein and two of its variants (N29S and H51N) and conclude that the mutations induced by the variants in N29S and H51N have a significant influence on the 3D structure of the E7 protein of HPV16, which could be related to the oncogenic capacity of this protein.

Background: Since March 2020, Spain is severely hit by the ongoing pandemic of coronavirus disease 19 (COVID-19) caused by severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). Understanding and disrupting the early transmission dynamics of the infection is crucial for impeding sustained transmission. Methods: We recorded all COVID-19 cases and traced their contacts in an isolated rural community. We also sampled 10 households, 6 public service sites and the wastewater from the village sewage for environmental SARS-CoV-2 RNA. Results: The first village patient diagnosed with COVID-19-compatible symptoms occurred on March 3, 2020, twelve days before lockdown. A peak of 39 cases occurred on March 30. By May 15, the accumulated number of symptomatic cases was 53 (6% of the population), of which only 22 (41%) had been tested and confirmed by RT-PCR as SARS-CoV-2 infected, including 16 hospitalized patients. Contacts (n=144) were six times more likely to develop symptoms. Environmental sampling detected SARS-CoV-2 RNA in two households with known active cases and in two public service sites: the petrol station and the pharmacy. Samples from other sites and the wastewater tested negative. Conclusions: The low proportion of patients tested by RT-PCR calls for urgent changes in disease management. We propose that early testing of all cases and their close contacts would reduce infection spread, reducing the disease burden and fatalities. In a context of restricted testing, environmental RNA surveillance might prove useful for early warning and to identify high-risk settings enabling a targeted resource deployment.

There has recently been interest in the development of small-molecule inhibitors of the oligomerization of Bacillus anthracis protective antigen for therapeutic use. Some of the proposed lead compounds have, however, unfavorable solubility in aqueous medium, which prevents their clinical use. In this computational work, we have designed several hundreds of derivatives with progressively higher hydrosolubility and tested their ability to dock the relevant binding cavity. The highest-ranking docking hits were then subjected to 125 ns-long simulations to ascertain the stability of the binding modes. Several of the potential candidates performed quite disappointingly , but two molecules showed very stable binding modes throughout the complete simulations. Besides the identification of these two promising leads, these molecular dynamics simulations allowed the discovery of several insights that shall prove useful in the further improvement of these candidate towards higher potency and stability.

This contribution addresses dry sliding friction of a “Non-Asbestos Organic” friction material (pad) rubbed against a pearlitic grey cast iron disc. This configuration is commonly used in brakes in US, Europe and Asia. The initial stage of friction is of particular interest when addressing “creep-groan” phenomena occurring in passenger and sport utility vehicles with automatic transmissions. The custom built Universal Friction Tester allowing the variation of sliding speed, test temperature, normal load, stiffness and humidity of the system was used in this experiment in combination with surface analysis by polarized light microscopy, scanning electron microscopy and stylus profilometry. The obtained results indicate that the “stick” phase in the so-called “stick-slip” phenomenon does not really exist. The surfaces of pad and disc are in continuous relative movement. The complexity of surfaces does not allow for a definitive description of exact mechanisms responsible for the detected changes of friction forces. The observed friction process can be rather described as a stretching with possible localized relaxations causing the jerky behavior in the stretching phase, followed by slip between two materials in contact. Understanding of factors contributing to the stretching at different scale levels of friction system is necessary for development of proper models. An accurate friction model should also incorporate the vibrational element introduced by phenomena occurring at the friction surfaces. The absence of heterogeneous regions on the friction surface and “evenly distributed friction level” can help when mitigating creep-groan in the investigated brake system. Understanding of factors on different scales of friction is also required when developing the improved brakes.

Transport of hydrophobic drugs in the human body exhibits complications due to the low solubility of these compounds. With the purpose of enhancing the bioavailability and biodistribution of such drugs, recent studies have reported the use of amphiphilic molecules, such as phospholipids, for synthesis of nanoparticles or nanocapsules. Given that phospholipids can self–assemble in liposomes or micellar structures, they are ideal candidates to function as vehicles of hydrophobic molecules. In this work, we report mesoscopic simulations of nanoliposomes, constituted by lecithin and coated with a shell of chitosan. The stability of such structure and the efficiency of encapsulation of capsaicin, as well as the internal and superficial distribution of capsaicin and chitosan inside the nanoliposome were analyzed. The characterization of the system was carried out through density maps and the potentials of mean force for the lecithin–capsaicin, lecithin–chitosan and capsaicin–chitosan interactions. The results of these simulations show that chitosan is deposited on the surface of the nanoliposome, as has been reported in some experimental works. It was also observed that a nanoliposome of approximately 18 nm in diameter is stable during the simulation. The deposition behavior was found to be influenced by pattern of N-acetylation of chitosan.

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.

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.

In this study, we present case studies to explore the dynamics of implementation and maintenance of health interventions. We analyze how specific interventions are built and eroded, how the building and erosion mechanisms are interconnected, and why we can see significantly different erosion rates across otherwise similar organizations. We use multiple comparative obesity prevention case studies to provide empirical information on the mechanisms of interest, and use qualitative systems modeling to integrate our evolving understanding into an internally consistent and transparent theory of the phenomenon. Our preliminary results identify reinforcing feedback mechanisms, including design of organizational processes, motivation of stakeholders, and communication among stakeholders, which influence implementation and maintenance of intervention components. Over time, these feedback mechanisms may drive a wedge between otherwise similar organizations, leading to distinct configurations of implementation and maintenance processes.

In this paper, an attempt has been made to analyze the effect of spool port/ groove geometry on the pressure drop and chamber pressures which effect the performance parameters of the flow distributor valve. The work mainly involves formulation of detailed mathematical model of the valve and compare them on the same platform. For mathematical modelling, Matlab has been used. The size of the orifices is considered same throughout the model for better comparison. Initially the construction and functioning of flow distributor valve along with working principles of hydrostatic motor (Rotary Piston) is shown. Next shown the analytical analysis of area change and pressure drops due to different geometry of the spool valve ports. After that the computational fluid dynamics (CFD) analysis has been shown. A complete mathematical model to describe such flow distributor valve is developed after having a comprehensive knowledge of orifice characteristics, flow interactions based on valve geometry. Equations of flow through different orifices (fixed and variable area) of the valve have been developed based on the relationships obtained earlier.

A tailored model for the assessment of environmental benefits achievable by “light-weighting” in the automotive field is presented. The model is based on the Fuel Reduction Value (FRV) coefficient, which expresses the Fuel Consumption (FC) saving involved by a 100 kg mass reduction. The work is composed of two main sections: simulation and environmental modelling. Simulation modelling performs an in-depth calculation of weight-induced FC whose outcome is the FRV evaluated for a wide range of Diesel Turbocharged (DT) vehicle case studies. Environmental modelling converts fuel saving to impact reduction basing on the FRVs obtained by simulations. Results show that for the considered case studies, FRV is within the range 0.115–0.143 and 0.142–0.388 L/100 km × 100 kg, respectively, for mass reduction only and powertrain adaptation (secondary effects). The implementation of FRVs within the environmental modelling represents the added value of the research and makes the model a valuable tool for application to real case studies of automotive lightweight LCA.

Recently we started the development of Holographic Dendrogramic Theory (DH-theory). It is based on the novel mathematical representation of the relational event universe (in the spirit of (Smolin, Barbour, Rovelli). Elementary events are represented by branches of dendrograms, finite trees, which are generated from data with clustering algorithms. In this note we study the dynamics of the event-universe generated by the appearance of a new event. Generally, each new event can generate the complete reconstruction of the whole dendrogramic universe. However, we found (via numerical simulation) unexpected stability of this universe. Its events are coupled via the hierarchic relational structure which is relatively stable with respect even random generation of new events. We also observe the regularity patterns in location of new events on dendrograms. In the curse of evolution, the dendrogram’s complexity increases and determine the arrow of time the event universe. We use the complexity measure from particle shape dynamics which was shown to be increase in both direction away from a Janus point and thus determine the arrow of time in symmetrical manner away from a Janus point. The particle shape dynamics theory is a relational theory with close ideological resemblance to DH-theory as both relays on Mach’s principle and Leibniz’s relationalism and his principles. By using the complexity measure on dendrograms and its p-adic string representation, we demonstrate the emergence of time arrow from the p-adic zero-dimensional field, where space and time are absent.

(i) Investigations of stellar systems known as wide binaries suggest that Newton’s law of gravitation breaks down at low accelerations. This can be explained by proposing a fifth force with $U(1)$ gauge symmetry, whose corresponding gauge boson is the sought for dark matter candidate. (ii) Relativistic causality (i.e. no faster than light signalling) permits nonlocal correlations stronger than those permitted by quantum mechanics. This can be explained if our universe possesses a second 4D spacetime with a signature opposite to ours. (iii) Such a fifth force, and a second spacetime, arise naturally in a recently proposed theory of unification based on an $E_8\times E_8$ symmetry. Our spacetime arises from breaking of an $SU(2)_R\times U(1)_{YDEM}$ symmetry, and the second spacetime arises from broken electroweak symmetry.

Chlorotoxin (CTX) is a 36–amino acid peptide with 8 Cys residues that forms four Cys-Cys bonds. It has high affinity for the glioma-specific chloride channel and matrix metalloprotease-2. Structural and binding properties of CTX analogs with various Cys residue substitutions with L-a-aminobutyric acid (Abu) have been previously reported. Using 4.2 ìs molecular dynamics, we compared the conformational and essential space sampling of CTX and analogs [Abu/Ser^2,19]CTX, [Abu/Ser^5,28]CTX, [Abu/Ser^16,33]CTX, [Abu/Ser^20,35]CTX, and [Abu/Ser^{2,5,16,19,20,28,33,35}]CTX. The native and substituted peptides maintained a high degree of a-helix propensity from residues 8 through 21, with the exception of [Ser^5,28]CTX and [Abu^16,33]CTX. In agreement with previous circular dichroism spectropolarimetry results, the C-terminal b-sheet content varied less from residues 25 through 29 and 32 through 36 and was well conserved in all analogs, except: [Abu^16,33]CTX, [Ser^20,35]CTX, [Abu^{2,5,16,19,20,28,33,35}]CTX, and [Ser^{2,5,16,19,20,28,33,35}]CTX. The Cys¹⁶-Cys³³ and Cys²⁰-Cys³⁵ Cys-Cys bonds appear to be required to maintain the ab-motif of CTX. Their selective substitution with Ser^16,33 however, may mitigate the destabilizing effect of Cys¹⁶-Cys³³ substitution by the formation of an inter residue H-bond from OgH of Ser¹⁶ to OgH of Ser³³ bridged by a water molecule. All peptides shared considerable sampled conformational space, which explains the retained receptor binding of the nonnative analogs.

Creating new business models is crucial for the implementation of clean technologies for industrial decarbonization. With incomplete knowledge of market processes and uncertain conditions, assessing the prospects of a technology-based business model is challenging. This study combines business model innovation, system dynamics and exploratory model analysis to identify new business opportunities in a context of socio-technical transition and assess their prospects through simulation experiments. Furthermore, insights are visualized in a roadmap to coordinate action among the actors involved. This combination of methods is applied to the case of a business model aiming at ensuring stability of the electrical grid by centralizing the management of flexible loads in industrial companies. A system dynamics model was set up to simulate the diffusion of flexible electrification technologies. Through scenario definition and sensitivity analysis, the influence of internal and external factors on diffusion was assessed. Results highlight the central role of energy costs and customer perception. The chosen combination of methods allowed the formulation of concrete recommendation for coordinated action, explicitly accounting for the various sources of uncertainty. We suggest testing this approach in further business model innovation contexts.

Creating new business models is crucial for the implementation of clean technologies for industrial decarbonization. With incomplete knowledge of market processes and uncertain conditions, assessing the prospects of a technology-based business model is challenging. This study combines business model innovation, system dynamics and exploratory model analysis to identify new business opportunities in a context of socio-technical transition and assess their prospects through simulation experiments. Furthermore, insights are visualized in a roadmap to coordinate action among the actors involved. This combination of methods is applied to the case of a business model aiming at ensuring stability of the electrical grid by centralizing the management of flexible loads in industrial companies. A system dynamics model was set up to simulate the diffusion of flexible electrification technologies. Through scenario definition and sensitivity analysis, the influence of internal and external factors on diffusion was assessed. Results highlight the central role of energy costs and customer perception. The chosen combination of methods allowed the formulation of concrete recommendation for coordinated action, explicitly accounting for the various sources of uncertainty. We suggest testing this approach in further business model innovation contexts.

Histones are keys to many epigenetic events and their complexes have therapeutic and diagnostic importance. The determination of the structures of histone complexes is fundamental in the design of new drugs. Computational molecular docking is widely used for the prediction of target-ligand complexes. Large, linear peptides like the tail regions of histones are challenging ligands for docking due to their large conformational flexibility, extensive hydration, and weak interactions with the shallow binding pockets of their reader proteins. Thus, fast docking methods often fail to produce complex structures of such peptide ligands at a level appropriate for drug design. To answer this challenge, and improve the structural quality of the docked complexes, post-docking refinement has been applied using various molecular dynamics (MD) approaches. However, a final consensus has not been reached on the desired MD refinement protocol. In the present study, MD refinement strategies were systematically explored on a set of problematic complexes of histone peptide ligands with relatively large errors in their docked geometries. Six protocols were compared that differ in their MD simulation parameters. In all cases, pre-MD hydration of the complex interface regions was applied to avoid the unwanted presence of empty cavities. The best-performing protocol achieved a median of 32 % improvement over the docked structures in terms of the change of root mean squared deviations from the experimental references. The influence of structural factors and explicit hydration on the performance of post-docking MD refinements was also discussed to help their implementation in future methods and applications.

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.

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.

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.

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.

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.

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.

This book review addresses the contribution of Tim Marshall’s “The Power of Geography”. The purpose of this essay is to highlight the significant role of geography in shaping political landscapes, alliances, and global affairs through the book review. What is new about this essay is its accessible presentation of complex geopolitical concepts, making it a valuable resource for students of geography and readers interested in global politics. Through the analysis of case studies and historical background, the book illuminates the interplay between physical landscapes, territoriality, and power dynamics. The findings highlight the continuing influence of geography on nations, regional identities, and the evolving global order.

Viral Encephalitis is a significant public health concern globally, especially west Africa. There are more than 500 known arboviruses with over 100 of them identified to cause encephalitic diseases in humans and animals, giving rise to a tremendous burden of the diseases, and socioeconomic strains in tropical and subtropical regions worldwide. Despite their importance, few effective preventive and control measures in form of vaccines and therapeutics are available and where they are, usage is limited. These limitations are largely hinged on the paucity of information about the molecular epidemiology and transmission patterns of VE in west Africa. Here, we reviewed the transmission dynamics, ecological drivers, and molecular epidemiology of VE in the region. Collectively, timely and accurate interventions are essential for encephalitic viral disease control. Moreover, the integrated health system approach, combining surveillance, vaccination, vector control, and community engagement could be effective in preventing viral encephalitis globally.

Exercise produces oxidants from a variety of intracellular sources, including NADPH oxidases (NOX) and mitochondria. Exercise-derived ROS are beneficial, and the amount and location of these ROS are important to avoid muscle damage associated with oxidative stress. We discuss here some of the evidence that involves ROS production associated with skeletal muscle contraction and the potential oxidative stress associated with muscle contraction. We also discuss the potential role of H2O2 produced after NOX activation in the regulation of glucose transport in skeletal muscle. Finally, we propose a model based on evidence for the role of different populations of mitochondria in skeletal muscle in the regulation of ATP production upon exercise. The sub-sarcolemmal population of mitochondria has the enzymatic and metabolic components to establish a high mitochondrial membrane potential when fissioned at rest but lacks the capacity to produce ATP; calcium entry to the mitochondria will further increase the metabolic input. Upon exercise, sub-sarcolemmal mitochondria will fuse to intermyofibrillar mitochondria and will transfer the membrane potential to them. These mitochondria are rich in ATP synthase and will subsequentially produce the ATP needed for muscle contraction in long-term exercise. These events will optimize energy use and minimize mitochondria ROS production.

To improve the wear resistance of polyimide (PI), surface modification was developed. In this study, the tribological properties of graphene (GN), graphene oxide (GO), and KH550-grafted graphene oxide (K5-GO) modified PI were evaluated by molecular dynamics (MD) at the atomic level. The findings indicated that the addition of nanomaterials can significantly enhance the friction performance of PI. The friction coefficient of PI composites decreased from 0.253 to 0.232, 0.136, and 0.079 after coating GN, GO and K5-GO, respectively. Among them, the K5-GO/PI exhibited the best surface wear resistance. Importantly, the mechanism behind the modification of PI was thoroughly revealed by observing the wear state, analyzing the changes of interfacial interactions, interfacial temperature, and relative concentration.

Catamaran hulls have always been associated with smaller vessels in naval engineering and construction. However, recent research results have shown that by considering specific criteria based on materiality, structure and functionality, they can be designed for a more complex industry, such as hydrofoil design. Among the challenges in this type of vessel, one of the most difficult variables is estimating the resistance to the advance in the function of the degree of uncertainty generated. This research focuses on optimising the drag of a sport sailing catamaran by implementing hydrofoils, through the application of computational fluid dynamics (CFD), at different speeds to demonstrate that it is possible to modify and improve the current appendages of this vessel.

A wave is an energy that can propagate with a medium, the propagation of a wave moves with respect to time by carrying energy that moves with velocity per unit of time. Sea waves are one of the propagating wave problems that are broken down to produce wave propagation with a relatively inhomogeneous minimum amplitude and speed of sea waves which have their own difficulties in solving them numerically. This study aims to analyze the stability of wave propagation of submerged breakwaters using the Boundary Element Method. This research will approximate the boundary discretization of the breakwater domain and then combine it with the Finite Element Method in determining the moving elements of the velocity of fluid flow through a porous submerged breakwater. This study varies the magnitude of the incoming propagation velocity and the influence of the breakwater distance. The results of this study indicate that the resulting minimal wave assuming v = 1 m/s and the breakwater distance of s = 20 m gives a wave reflection with a minimum wave speed and amplitude of 0.12515 m

Quantum squeezing, an intriguing phenomenon that amplifies the uncertainty of one variable while diminishing that of its conjugate, may be studied as a time-dependent process, with exact solutions frequently derived from frameworks grounded in adiabatic invariants. Remarkably, we reveal that exact solutions can be ascertained in the presence of time-variant elastic forces, eschewing dependence on invariants or frozen eigenstates formalism. Delving into these solutions as an inverse problem unveils their direct connection to the design of elastic fields, responsible for inducing squeezing transformations onto canonical variables. Of particular note, the dynamic transformations under investigation belong to a class of gentle quantum operations, distinguished by their delicate manipulation of particles, thereby circumventing the abrupt energy surges commonplace in conventional control protocols.

Passive dynamics is an aspect of locomotion which is entirely dependent on the mechanical configuration and linkages of adjacent body segments. Tension distribution along mechanical linkages enables execution of movement patterns with reduced need for complex neurological pathways and may play a role in reestablishing postural stability following external disturbances. Here we demonstrate a uni-directional mechanical relationship between the equine forelimb, head and neck, which may have implications for balance and forelimb loading in the horse. These observations suggest that forelimb, head and neck movement coordination (observed in the horse during unrestrained locomotion) is largely controlled by the mechanical linkages between body segments, rather than being entirely dependent on neurological input as previously thought. This highlights the potential significance of research directed at investigating passively induced movements in understanding common locomotory patterns. Additionally, it suggests a mode of postural control which may provide instantaneous adjustments to postural disturbances, thus promoting rapid and efficient locomotion.

The interaction between hard-core soft-shell colloids are characterized by having two characteristic distances: one associated with the penetrable, soft corona and another one corresponding to the impenetrable core. Isotropic core-softened potentials with two characteristic length scales have long been applied to understand the properties of such colloids. Those potentials usually show waterlike anomalies, and recent findings have indicated the existence of multiple anomalous regions in the 2D limit under compression, while in 3D only one anomalous region is observed. In this direction, we perform Molecular Dynamics simulations to unveil the details about the structural behavior in the quasi-2D limit of a core-softened colloid. The fluid was confined between highly repulsive solvophobic walls, and the behavior at distinct wall separation and colloid density was analyzed. Our results indicated a straight relation between the 2D or 3D-like behavior and the layers separation. We can relate that if the system behaves as independent 2D-layers, it will have a 2D-like behavior. However, for some separations the layers are connected, with colloids hopping from one layer to another – having then a 3D-like structural behavior. Those findings fill the gap in the depiction of the anomalous behavior from 2D to 3D.

Social insects, such as honey bees exhibit complex behavioral patterns and their inconspicuous coordination enables decision-making on the colony level. It is thus proposed, that a high-level description of their collective behavior might share commonalities with neural processes in the brains. At the same time, recent research concerning overarching features of neural activity implies that brains are poised at the edge of the critical phase transition and that such a state is enabling maximal computational power and adaptability. In our research, we applied some tools developed in the computational neuroscience field to the dataset of bee trajectories recorded within the hive, during the course of many days. Our results imply that certain characteristics of the system are remarkably similar to the Ising model when it operates at critical temperature and also shares some of the features with the human brain at the resting state

When liquids are confined into nanometer-scale slit, the induced layering-like film structure allows the liquid to sustain non-isotropic stresses and thus being load-bearing. Such anisotropic characteristics of liquid under confinement arise naturally from the liquids’ wave number dependent compressibility that does not need solidification to take place as a prerequisite. In other words, liquids under confinement can still remain fluidity with molecules being (sub-)diffusive. However, the extensively prolonged structural relaxation time can cause hysteresis of stress relaxation of confined molecules in response to the motions of confining walls and thereby yield the quasi-static stress tensor history-dependent. In this work, by means of molecule dynamics, the discrepancy of stress tensor of a highly confined key base-oil component, i.e. 1-decene trimer, is captured after its relaxation from being compressed and decompressed. The results indicate that among the effects (e.g. confinement, molecular structure, and film density) that can potentially affect confined stress tensor, the ordering status of the confined molecules plays a predominant role.

A new form of coronavirus called severe acute respiratory disease coronavirus type 2 (SARS-CoV-2) is currently causing a pandemic. A six-month evolutionary history of SARS-CoV-2 is witnessed by characterising the total genome of 821 samples using comparative phylogenomic approaches. Our analyses produced striking inclusive results that may guide scientists/professionals for the past/future of pandemic. Phylogenetic and time estimation analyses suggest the proximate origin of pandemic strain as Guangdong and the origin time as first half of September 2019, not Wuhan and December 2019, respectively. The viral genome experienced a substitution rate similar to other RNA viruses, but it is particularly high in some of the peptides encoding sequences such as leader protein, E gene, orf8, orf10, nsp10, N gene, S gene and M gene and nsp4, while low in nsp11, orf7a, 3C-like proteinase, nsp9, nsp8 and endoRNase. Most strikingly, the divergence rate of amino acid sequences is high proportional to nucleotide divergence. Additionally, specific non-synonymous mutations in nsp3 and nsp6 evolved under positive selection. The exponential growth rate (r), doubling time (Td) and R₀ were estimated to be 47.43 per year, 5.39 days and 2.72, respectively. Comparison of synapomorphies distinguishing the SARS-CoV-2 and the candidate ancestor bat coronavirus indicates that mutation pattern in nsp3 and S gene enabled the new strain to invade human and become a pandemic strain. We arrive at the following main conclusions: (i) six months evolution of viral genome is nearly neutral, (ii) origin of pandemic is not Wuhan and predates formal reports, (iii) although viral population is ongoing an exponential growth, the doubling time is evolving towards shortening, and (iv) divergence rate of total genome is similar to other RNA viruses, but it is prominently high in some genes while low in some others and evolution in these genes should be closely monitored as their protein products intervening to pathogenicity, virulence and immune response.

In the promptness of the COVID-19 outbreak, it would be very important to observe and estimate the pattern of diseases to reduce the contagious infection. To study this effect, we developed a COVID-19 analytical epidemic framework that combines with isolation and lockdown effect by incorporating five various groups of individuals. Then we analyze the model by evaluating the equilibrium points and analyzing their stability as well as determining the basic reproduction number. The extensive numerical simulations show the dynamics of a different group of the population over time. Thus, our findings based on the sensitivity analysis and the reproduction number highlight the role of outbreak of the virus that can be useful to avoid a massive collapse in Bangladesh and rest of the world. The outcome of this study concludes that outbreak will be in control which ensures the social and economic stability.

The Aβ cascade and alternations of biomarkers in neuro-inflammation, synaptic dysfunction and neuronal injury followed by Aβ have progressed. But the question is how to use the biomarkers. Here, we examine the evidence and pathogenic implications of protein interactions and the time order of alternation. After the deposition of Aβ, the change of tau, NfL and NG is the main alternation and connection to others. The neuro-inflammation, synaptic dysfunction and neuronal injury function is exhibited prior the structural and metabolic changes in the brain following Aβ deposition. The time order of such biomarkers compared to the tau protein is not clear. Despite the close relationship between biomarkers and plaque Aβ deposition, several factors favor one or the other. There is an interaction between the proteins that CSF SNAP-25, VILIP-1 and YKL-40 can predict the brain amyloid burden. The Aβ cascade hypothesis could be the pathway, but not all subjects are converted to AD, even with very high elevated Aβ. The interaction of biomarkers and the time order of change require further research to identify the right subjects and right molecular target for precision medicine therapies.

Proper regulation of microtubules (MTs) is critical for the execution of diverse cellular processes, including mitotic spindle assembly and chromosome segregation. There are a multitude of cellular factors that regulate the dynamicity of MTs and play critical roles in mitosis. Members of the Kinesin-8 family of motor proteins act as MT-destabilizing factors to control MT length in a spatially and temporally regulated manner. In this review, we focus on recent advances in our understanding of the structure and function of the Kinesin-8 motor domain, and the emerging contributions of the C-terminal tail of Kinesin-8 proteins to regulate motor activity and localization.

Mitochondria are highly dynamic organelles that continuously change their shape. Their main function is ATP production; however, they are additionally involved in a variety of cellular phenomena, such as apoptosis, cell cycle, proliferation, differentiation, reprogramming, and aging. The change in mitochondrial morphology is closely related to the functionality of mitochondria. Normal mitochondrial dynamics are critical for cellular function, embryonic development, and tissue formation. Thus, defect in proteins involved in mitochondrial dynamics that control mitochondrial fusion and fission can affect cellular differentiation, proliferation, cellular reprogramming, and aging. Here we review the processes and proteins involved in mitochondrial dynamics and its various associated cellular phenomena.

This paper deals with the analytical modeling and control of rectilinear snake robots. During recent times snake robots have created much interest among researchers. The rectilinear pattern gait is one of the four biological snake locomotion modes. Rectilinear snakes have been widely used in rescue operations especially in rough terrains especially in narrow spaces where human intervention is not easy. Computational analysis of rectilinear motion is done using MATLAB.

As the interface between human and machine becomes blurred, hydrogel incorporated electronics and devices have emerged to be a new class of flexible/stretchable electronic and ionic devices due to their extraordinary properties, such as soft, mechanically robust and biocompatible. However, heat dissipation in these devices could be a critical issue and remains unexplored. Here, we report the experimental measurements and equilibrium molecular dynamics simulations of thermal conduction in polyacrylamide (PAAm) hydrogels. The thermal conductivity of PAAm hydrogels can be modulated by both the crosslinking density and water content in hydrogels. The crosslinking density dependent thermal conductivity in hydrogels varies from 0.33 to 0.51 Wm^-1K^-1, giving a 54% enhancement. We attribute the crosslinking effect to the competition between the increased conduction pathways and the enhanced phonon scattering effect. Moreover，water content can act as filler in polymers which lead to nearly 40% enhancement in thermal conductivity in PAAm hydrogels with water content vary from 23 to 88 wt%. Furthermore，we find the thermal conductivity of PAAm hydrogel is insensitive to temperature in the range of 25 ^oC – 40 ^oC. Our study offers fundamental understanding of thermal transport in soft materials and provides design guidance for hydrogel-based devices.

This research ventures into the critical public health challenge of childhood obesity by exploring the dynamic interplay between psychological well-being and Body Mass Index (BMI) throughout various developmental stages of childhood. It delves into how emotional regulation, attachment dynamics, and social relationships correlate with obesity from early childhood to adolescence. Highlighting key findings, such as the negative correlation between psychological resilience and higher BMI in young children, the impact of social relationships on obesity risk during pre-adolescence, and the link between adaptive emotional strategies and higher BMI in adolescents, this study brings to the fore the nuanced relationship between psychological factors and obesity. Utilizing the interdisciplinary process of bioinformatics, this research synergizes psychometric and biomedical data to unearth psychological markers critical for crafting targeted, age-appropriate interventions. This study advocates for a holistic healthcare approach, emphasizing the integration of psychological support within obesity prevention and management strategies, thereby underscoring the indispensable role of psychological factors in the fight against childhood obesity. The application of bioinformatics methods to analyze complex datasets demonstrates how collaboration across medical specialties can enrich our understanding and response to childhood obesity, contributing significantly to the development of comprehensive, bioinformatics-enhanced healthcare solutions.

After a local pollution control plant significantly reduced phosphorus loading into a phytoplankton-dominated tributary of the Potomac River in the early 1980’s, water quality and biological communities were monitored bi-weekly from April-September. After a 10-year time-lag, submerged aquatic vegetation (SAV), once abundant in this freshwater tidal embayment, returned to the area in 1993. After additional reductions in nitrogen load starting in 2000, the system completely switched to a SAV-dominated state in 2005. Fish abundance didn’t change during these distinct phase changes, but the fish community structure did. Increases in SAV provided refuge and additional spawning substrate for species with adhesive eggs such as Banded Killifish (Fundulus diaphanus), which is now the most abundant species in the embayment. Other changes seen were a decrease in the relative contribution of open water dwelling species such as White Perch (Morone americana), and an increase of visual predators such as Largemouth Bass (Micropterus salmoides). The 30-year record of data from this Potomac River tributary has revealed many important long-term trends that validate the effectiveness of initiatives to improve water treatment, and will aid in the continued management of the watershed and point source inputs.

This paper presents a quantum formulation for classical abstract dynamical systems (ADS), defined by coupled sets of first order differential equations. They are referred as “abstract” because their dynamical variables can be of different interrelated nature, not necessarily corresponding to physics, such as populations, socioeconomic variables, behavioural variables, etc. A first order classical Hamiltonian in canonical moments can be derived for ADS by using Dirac’s dynamics for singular Hamiltonian systems. And also a corresponding first order Schrödinger equation (which involves the existence of a system Planck constant particular of each system) can be derived from this Hamiltonian. However, Bohm and Hiley’s reinterpretation of quantum mechanics produces no further information about the mathematical formulation of ADS. However, a second order classical Hamiltonian in canonical moments can be also derived for ADS, as well as a corresponding second order Schrödinger equation. In this case, Bohm and Hiley’s reinterpretation of quantum mechanics provides a quantum Hamiltonian that does provide the quantum formulation for ADS, which provides new quantum variables interrelated dynamically with the classical variables. An application case is presented: the one-dimensional autonomous system given by the logistic dynamics, where the differences between the classical and the quantum trajectories are highlighted.

Polyaromatic hydrocarbons (PAHs) are widespread in the interstellar medium (ISM). The abundance and relevance of PAHs call for a clear understanding of their formation mechanisms, which, to date, have not been completely deciphered. Of particular interest is the formation of benzene, the basic building block of PAHs. It has been shown that ionization of neutral clusters can lead to an intra-cluster ionic polymerization process that results in molecular growth. Ab initio molecular dynamics (AIMD) studies in clusters consisting of 3–6 units of acetylene modeling ionization events under ISM conditions have shown maximum aggregation of three acetylene molecules forming bonded C6H6+ species: the larger the number of acetylene molecules, the higher the production of C6H6+. These results lead to the question of whether clusters bigger than those studied thus far promote aggregation beyond three acetylene units, and whether larger clusters can result in higher C6H6+ production. In this study, we report results from AIMD simulations modeling the ionization of 10 and 20 acetylene clusters. The simulations show aggregation of up to four acetylene units producing bonded C8H8+. Interestingly, C8H8+ bicyclic species were identified, setting precedent for their astrochemical identification. Comparable reactivity rates were shown with 10 and 20 acetylene clusters.

Education for Sustainable Development (ESD) is considered vital to the success of the United Nations’ Sustainable Development Goals. Systems Thinking has been identified as a core competency necessary to incorporate into ESD. Systems Thinking orientated ESD learning tools, established methods of assessment of sustainability skills, and studies to demonstrate effectiveness of such learning tools, are all lacking. There is a wealth of experience in the System Dynamics field regarding the application of Systems Thinking and simulation to environmental problems, sustainability and systems education. Many System Dynamicists regard simulation as essential for teaching Systems Thinking. The substantial body of research into the design of effective simulation-based learning environments (SBLEs) can also inform ESD initiatives. This research describes a randomised controlled trial (n=106) to investigate whether an online sustainability learning tool that incorporates Systems Thinking and System Dynamics simulation increases understanding of a specific problem and supports transfer of knowledge to a second problem with a similar systemic structure. The effects of Systems Thinking and simulation were tested separately and in combination. The learning tool was designed for a single online learning session. Simulation was found to increase ESD learning outcomes significantly, and also to support transfer of skills, although less significantly.

Even though inhalation dosimetry is determined by three factors (i.e., breathing, aerosols, and the respiratory tract), the first two categories have been more widely studied than the last. Both breathing and aerosols are quantitative variables that can be easily changed, while respiratory airway morphologies are difficult to reconstruct, modify, and quantify. Despite several methods are available for model reconstruction and modification, developing an anatomically accurate airway model and morphing it to various physiological conditions remains labor-intensive and technically challenging. The objective of this study is to explore the feasibility of using an adjoint-CFD model to understand airway shape effects on vapor deposition and control vapor flux into the lung. A mouth-throat model was used, with the shape of the mouth and tongue being automatically varied via adjoint morphing, and the vapor transport being simulated using ANSYS Fluent coupled with a wall absorption model. Two chemicals with varying adsorption rates, Acetaldehyde and Benzene, were considered, which exhibited large differences in dosimetry sensitivity to airway shapes. For both chemicals, large shape deformations were explored to find the maximal possible morphing; both the maximal and intermediate deformations were simulated for morphology parametric studies. Results show that changing the mouth-tongue shape can alter the oral filtration by 3.2% for Acetaldehyde and 0.27% for Benzene under a given inhalation condition. This study demonstrates that the hybrid adjoint-CFD approach can be a practical and efficient method to investigate morphology-associated variability in inhalation dosimetry of vapors and nanomedicines.

Since crystals are made of periodic structures in space, predicting their three period vectors starting from any values based on the inside interactions is a basic theoretical physics problem. For the general situation where crystals are under constant external stress, we derived dynamical equations of the period vectors in the framework of Newtonian dynamics, for pair potentials recently (doi:/10.1139/cjp-2014-0518). The derived dynamical equations show that the period vectors are driven by the imbalance between the internal and external stresses. This presents a physical process where when the external stress changes, the crystal structure changes accordingly, since the original internal stress can not balance the external stress. The internal stress has both a full kinetic energy term and a full interaction term. It is extended to many-body interactions in this paper. As a result, all conclusions in the pair-potential case also apply for many-body potentials.