This paper proposes a novel deterministic methodology for estimating the optimal sampling frequency (SF) of water quality monitoring systems. The proposed methodology is based on employing two-dimensional contaminant transport simulation models to determine the minimum SF considering all the potential changes in the boundary conditions of a water body. A two-dimensional contaminant transport simulation model (RMA4) was implemented to estimate the distribution patterns of the total dissolved solids (TDS) within the Al-Hammar Marsh in the southern part of Iraq for 30 cases of potential boundary conditions. Using geographical information system (GIS) tools, a spatiotemporal analysis approach was applied to the results of the RMA4 model to determine the minimum SF of the monitoring stations with an accuracy level of detectable change in TDS concentration (ALC) of 5%, 10% and 15%. The proposed methodology specified a minimum and maximum SF for each monitoring station (MS) that ranged between 12 and 33 times per year, respectively. Additionally, increasing the ALC to 10% and 15% increase the minimum SF for some MSs by approximately 18% and 21%, respectively. However, the proposed methodology includes all the potential values and cases of boundary conditions, which increases the certainty of monitoring the system and the efficiency of the SF schedule. Moreover, the proposed methodology can be effectively applied to all types of surface water resources.

With data for SARS-CoV-2 and with many countries entering the second wave of contagion required the improvement of the forecasting model, structuring its model to forecast the peak of the first and second contagion wave in Brazil. The Model Estimation for SARS-CoV-2 Peak Contagion (MESPC) was structured, capable of estimating the peak of contagion for SARS-CoV-2 in the first and second waves, as the main objective of this work. Using the MESPC model, it was possible to estimate, with a certain reliability degree, the peak of contagion for the first and second waves in Brazil, with one day difference from the real to the forecast. It is possible to use MESPC to forecast the peak of contagion for several regions, provided that the necessary structure and calibration are respected.

The increasing variability in power plant load, in response to a wildly uncertain electricity market and the need to to mitigate CO₂ emissions, lead power plant operators to explore advanced options for efficiency optimization. Model-based, system-scale dynamic simulation and optimization are useful tools in this effort, and the subject of the work presented here. In prior work, a dynamic model validated against steady-state data from a 605 MW subcritical power plant was presented. This power plant model is used as a test-bed for dynamic simulations, in which the coal load is regulated to satisfy a varying power demand. Plant-level control regulates plant load to match an anticipated trajectory of the power demand. The efficiency of the power plant operating at varying load is optimized through a supervisory control architecture that performs set point optimization on the regulatory controllers. Dynamic optimization problems are formulated to search for optimal time-varying input trajectories that satisfy operability and safety constraints during the transition between plant states. An improvement in time-averaged efficiency of up to 1.8% points is shown feasible with corresponding savings in coal consumption of 184.8 tons/day and carbon footprint decrease of 0.035 kg/kWh.

Infection of hosts by morbilliviruses is facilitated by the interaction between viral hemagglutinin (H-protein) and the signaling lymphocytic activation molecule (SLAM). Recently, the functional importance of the N-terminal region of human SLAM as a measles virus receptor was demonstrated. However, the functional roles of this region in the infection process by other morbilliviruses and host range determination remain unknown partly because this region is highly flexible, which has hampered accurate structure determination of this region by X-ray crystallography. In this study, we analyzed the interaction between the H-protein from canine distemper virus (CDV-H) and SLAMs by a computational chemistry approach. Molecular dynamics simulations and fragment molecular orbital analysis demonstrated that the unique His28 in the N-terminal region of SLAM from Macaca is a key determinant that enables formation of a stable interaction with CDV-H, providing a basis for CDV infection in Macaca. The computational chemistry approach presented should enable determination of molecular interactions involving regions of proteins that are difficult to predict from crystal structures because of their high flexibility.

With an explosion of data in the nearly every domain, from physical and environmental sciences to econometrics and even social science, we have entered a golden era of time-domain data science. In addition to ever increasing data volumes and varieties of time-series, there's a plethora of techniques available to analyses them. Unsurprisingly, machine learning approaches are very popular. In environmental sciences (ranging from climate studies to space weather/solar physics), machine learning (ML )and deep learning (DL) approaches complement the traditional data assimilation approaches. In solar and astrophysics, multiwavelength time-series or lightcurves along with observations of other messengers like gravitational waves provide a treasure trove of time-domain data for ML/DL approaches for modeling and forecasting. In this regard, deep learning algorithms such as recurrent neural networks (RNNs) should prove extremely powerful for forecasting as it has in several other domains. Such methods agnostic of the physics can only predict transient flares that are represented in the original distribution trained on (eg. coloured noise fluctuations) and not special, isolated episodes (eg. a one-off outburst like a major coronal mass ejection) potentially distinguishing them. Therefore it is vital to test robustness of these techniques ; here we attempt to make a small contribution to this by exploring sensitivity of RNNs with some rudimentary experiments. We test the performance of a very successful class of RNNs, the Long Short Term Memory (LSTM) algorithms with simulated lightcurves. As an example, we focus on univariate forecasting of time-series (or lightcurves) characteristic certain variable astrophysical objects (eg. active galactic nuclei or AGN). Specifically, we explore the sensitivity of training and test losses to key parameters of the LSTM network and data characteristics namely gaps and complexity measured in terms of number of Fourier components. We find that typically, the performances of LSTMs are better for pink or flicker noise type sources. The key parameters on which performance is dependent are batch size for LSTM and the gap percentage of the lightcurves. While a batch size of $10-30$ seems optimal, the most optimal test and train losses are under $10 \%$ of missing data for both periodic and random gaps in pink noise. The performance is far worse for red noise. This compromises detectability of transients. Thus, we show that generative models (time-series simulations) are excellent guides for use of RNN-LSTMs in building forecasting systems

Controlling functional properties of matter and combine them for engineering a functional device is nowadays a common direction of scientific community. For instance, heterogeneous magnetic nanostructures can make use of different types of geometrical and compositional modulations to achieve the control of the magnetization reversal along with the nano-entities and thus enabling the fabrication of spintronic, magnetic data storage and sensing devices, among others. In this work, diameter modulated FeNi nanowires are fabricated paying special effort to obtain sharp transition regions between two segments of different diameters (from about 450 nm to 120 nm), enabling precise control over the magnetic behavior of the sample. Micromagnetic simulations performed on single bi-segmented nanowires predict a double step magnetization reversal where the wide segment magnetization switches near 200 Oe through a vortex domain wall, while at 500 Oe the magnetization of the narrow one is reversed through a corkscrew like mechanism. Finally, these results are confirmed with magneto-optic Kerr effect measurements at the transition of isolated bi-segmented nanowires. Furthermore, macroscopic vibrating sample magnetometry is used to demonstrate that the magnetic decoupling of nanowire segments is the main phenomenon occurring over the entire fabricated nanowires.

A micromechanical model is implemented to indicate the progressive fatigue problem of a laminated composite with a central circular hole under fatigue loading based on a finite element model. The mechanical properties of the composite lamina are represented based on the characteristics of the fiber and the matrix through a micromechanics model. An appropriate algorithm is then adopted to simulate fatigue damage development in the composite lamina. According to this algorithm, the stress field of the composite subjected to fatigue load is initially obtained using the finite element method. Finally, the predicted results of the stresses in the constituents i.e. fiber and matrix are determined according to the micromechanical bridging model. Finally applying proper damage driving relations leads to damage degree in each element. The proposed model is proven to be successful in the observation of the fatigue behavior with stiffness degradation in each element of the composite in each cycle. Results are reported and validated using those micromechanical models and experimental data available in the literature.

The transportation system has evolved into a complex cyber-physical system with the introduction of wireless communication and the emergence of connected travelers and connected automated vehicles. Such applications create an urgent need to develop high-fidelity transportation modeling tools that capture the mutual interaction of the communication and transportation systems. This paper addresses this need by developing a high-fidelity, large-scale dynamic and integrated traffic and direct cellullar vehicle-to-vehicle and vehicle-to-infrastructure (collectively known as V2X) modeling tool. The unique contributions of this work are (1) we developed a scalable analytical communication model that captures packet movement at the millisecond level; (2) we coupled the communication and traffic simulation models in real-time to develop a fully integrated dynamic connected vehicle modeling tool; and (3) we developed scalable approaches that adjust the frequency of model coupling depending on the number of concurrent vehicles in the network. The proposed scalable modeling framework is demonstrated by running on the Los Angeles downtown network considering the morning peak hour traffic demand (145,000 vehicles), running faster than real-time on a regular personal computer (1.5 hours to run 1.86 hours of simulation time). Spatiotemporal estimates of packet delivery ratios for downtown Los Angeles are presented. This novel modeling framework provides a breakthrough in the development of urgently needed tools for large-scale testing of Direct C-V2X enabled applications.

In order to reveal the mechanism and influencing factors of high pressure jet cavitation of nozzle in submerged environment, this study focused on the evolutionary process of cavitation bubbles and combined finite volume method and mixed multi-phase flow model to analyze the cavitation, velocity distribution and experimental cavitation intensity of fishing net cleaning equipment. Results show that the cavitation inception, growth and collapse mainly occurred in the peripheral region of the flow field. Ring-shaped cavitation erosion zone appeared on the test sample target. A lot of small dense erosion pits were densely distributed in the ring-shaped erosion zone, erosion marks were observed in the center. The cavitation erosion intensity was greatly affected by the nozzle structure. As the diameter of nozzle increased from 0.6 mm to 1 mm, the maximum gas volume fraction increased by 8.53%. The nozzle outlet enlargement angle greatly increased the cavitation intensity. The nozzle with an outlet angle of 30° exhibited the optimal cavitation erosion performance . The cavitation volume fraction of the nozzle with short necking structure was slightly larger than that of the nozzle with long necking structure at the same level in the necking length rang of 3mm to 7mm. In terms of the influence of nozzle structure on the cavitation erosion effect, the nozzle diameter D ranked the first, followed by the outlet angle α, and the necking length L was at the last.

This study aims to understand the contents of debriefing performance in simulation education and its results by comprehensively examining the learning performance of the education ac-cording to the difference in the debriefing methods employed in domestic and overseas nursing simulation training. This is a literature review conducted to identify the effect of debriefing of simulation nursing practice education. The existing literature was found in electronic databases using Pubmed, Embase, MEDLINE complete, PsycINFO, Web of Science, CINAHL, the Cochrane Library, KoreaMed, National Discovery for Science Leaders, and Research Information Sharing Service and the key words were “nurse,” “nursing student,” “simulation,” “simulator,” “stand-ardized patient,” “debriefing.” Finally, 32 studies were analyzed. All the studies were conducted from 2012 to 2021. A total of 11 RCT, 17 quasi-experimental studies, 3 mixed method studies and 1 pilot study were identified. The debriefing process used media, structured questionnaires, and a method of teaching or peer-led debriefing. The outcome variables that were statistically significant were skill, performance, knowledge, problem-solving competency, critical thinking disposition, clinical judgement, self-confidence, satisfaction, and debriefing quality evaluation. It is necessary to educate the debriefers who are responsible for strategy development and meeting effective debriefing goals.

In large eddy simulation (LES) of turbulent flows, the most critical dynamical processes to be considered by dynamic subgrid models to account for an average cascade of kinetic energy from the largest to the smallest scales of the flow is not fully clear. Furthermore, evidence of vortex stretching being the primary mechanism of the cascade is not out of the question. In this article, we study some essential statistical characteristics of vortex stretching and its role in dynamic approaches of modeling subgrid-scale turbulence. We have compared the interaction of subgrid stresses with the filtered quantities among four models using invariants of the velocity gradient tensor. This technique is a single unified approach to studying a wide range of length scales in the turbulent flow. In addition, it also provides a rational basis for the statistical characteristics a subgrid model must serve in physical space to ensure an appropriate cascade of kinetic energy. Results indicate that the stretching mechanism extracts energy from the large-scale straining motion and passes it onto small-scale stretched vortices.

Digital twins are the foundation of autonomous off-road vehicles. Dynamic reduction methods are one of several ways to develop digital twins for off-road vehicles. The article commences with a comprehensive overview of the most widely used dynamic reduction methods and then introduces performance metrics for assessing their efficacies in the context of digital twins. The paper additionally includes a detailed mathematical derivation of the state-space representation for reduced-order finite element models. The state-space representation of the reduced finite element models facilitates their export to problem-solving environments for dynamic analysis. The state-space models are eventually solved utilizing the built-in libraries of numerical solvers in textual and graphical programming platforms. In addition, the article identifies the set of solvers that best suit the simulation of virtual models for off-road vehicles. This article also includes an evaluation of the simulation results of digital models with modes ranging from 0 to 30 Hz. In addition, the article demonstrates the lower bound of the frequency range necessary and sufficient to be retained in off-road vehicle virtual models. Finally, the paper presents the simulation outcomes for digital models of commercial off-road vehicles with custom-built control, electrical, and control systems.

This paper presents a new methodology to derive and analyze strategies for a fully decarbonized urban transport system which combines conceptual vehicle design, a large-scale agent-based transport simulation, operational cost analysis, and life cycle assessment for a complete urban region. The holistic approach evaluates technical feasibility, system cost, energy demand, transportation time and sustainability-related impacts of various decarbonization strategies. In contrast to previous work, the consequences of a transformation to fully decarbonized transport system scenarios are quantified across all traffic segments, considering procurement, operation and disposal. The methodology can be applied to arbitrary regions and transport systems. Here, the metropolitan region of Berlin is chosen as a demonstration case. First results are shown for a complete conversion of all traffic segments from conventional propulsion technology to battery electric vehicles. The transition of private individual traffic is analyzed regarding technical feasibility, energy demand and environmental impact. Commercial goods, municipal traffic and public transport are analyzed with respect to system cost and environmental impacts. We can show a feasible transition path for all cases with substantially lower greenhouse gas emissions. Based on current technologies and today’s cost structures our simulation shows a moderate increase in total systems cost of 13-18%.

Fluctuations of protein three-dimensional structures and large-scale conformational transitions are crucial for the biological function of proteins and their complexes. Experimental studies of such phenomena remain very challenging and therefore molecular modeling can be a good alternative or a valuable supporting tool for the investigation of large molecular systems and long-time events. In this mini-review, we present two alternative approaches to the coarse-grained (CG) modeling of dynamic properties of protein systems. We discuss two CG representations of polypeptide chains used for Monte Carlo dynamics simulations of protein local dynamics and conformational transitions and, on other hand, highly simplified structure-based Elastic Network Models of protein flexibility. In contrast to classical Molecular Dynamics the modeling strategies discussed here allow quite accurate modeling of much larger systems and longer time dynamic phenomena. We briefly describe the main features of these models and outline some of their applications, including modeling of near-native structure fluctuations, sampling of large regions of the protein conformational space, or possible support for the structure prediction of large proteins and their complexes.

The molecular dynamics simulation has been used to investigate the structural and transport properties of (Ba_0.5-xSr_x)La_0.5InO_3-δ (x=0, 0.1, 0.2) oxygen-ion conductor. The previous studies reported that the ionic conductivity of Ba-doped LaInO3 decreases because Ba dopant forms narrow oxygen path in the lattice, which could hinder the diffusion of oxygen ion. In this study, we reveal the mechanism to improve the ionic conductivity by Ba and Sr co-doping on La site in LaInO3 perovskite oxide. The results show that the ionic conductivity of (Ba_0.5-xSr_x)La_0.5InO_3-δ increases with increasing numbers of Sr ions, which oxygen diffusion paths including Sr ion have larger critical radius than Ba ions. The RDF calculations showed the heights of peak in composition including Sr ions is lower and broaden, so oxygen ions moved easily into other oxygen sites.

We propose a non-invasive approach to control the quality of spheroids and their fusion into a complex bioconstruct. The proposed method is based on the union of the nutrient concentration change calculated using Fick's law and the "reaction-diffusion" equations, taking into account absorption coefficient with specifying the exact fusion geometry using implicit Function Repre-sentation (FRep) functions. The proposed approach allows us to analyze the viability of cells within the spheroid, predict the fusion of spheroids, and accurately model complex heteroge-neous biostructures as a future task for our research. These results will significantly accelerate the development of such a promising field of additive biotechnologies as 3D bioprinting.

Zika virus (ZIKV) has been characterized as one of the potential pathogens and placed under future epidemic outbreaks by the WHO. However, lack of potential therapeutics can result in uncontrolled pandemic like other human pandemic viruses; therefore, prioritized effective therapeutics development has been recommended against ZIKV. In this context, the present study adopted the strategy to explore the lead compounds from Azadirachta indica against ZIKV via concurrent inhibition of the ZIKVpro and ZIKVRdRp proteins using molecular simulations. Initially, structure-based virtual screening of 44 bioflavonoids reported in Azadirachta indica against the crystal structures of targeted ZIKV proteins resulted in the identification of top four common bioflavonoids, viz. rutin, nicotiflorin, isoquercitrin, and hyperoside. These compounds showed substantial docking energy (-7.9 to -11.01 kcal/mol) and intermolecular interactions with essential residues of ZIKVpro (His51, Asp74, and Ser135) and ZIKVRdRp (Asp540, Ile799, and Asp665) by comparison to the reference compounds, O7N inhibitor (ZIKVpro) and Sofosbuvir inhibitor (ZIKVRdRp). Long interval molecular dynamics simulation (500 ns) on the selected docked poses reveals the stability of respective docked complexes contributed by intermolecular hydrogen bonds and hydrophobic interactions. The predicted complex stability was further supported by calculated end-point binding free energy using molecular mechanics generalized born surface area (MM/GBSA) method. Consequently, the identified common bioflavonoids are recommended as promising therapeutic inhibitors of ZIKVpro and ZIKVRdRp for further experimental assessment.

In the present paper four passive micromixers designs (G1, G2, G3 and G4) inspired on distillation columns trays were proposed. The devices performance was assessed by numerical simulations. The mixing performance was investigated for a Reynolds number range from 0.01 to 100 and channel height of 200 µm, 500 µm and 1000 µm for oil/ethanol flow. G1 and G4 designs provided high mixing index (> 0.975). The G1 device achieved superior mixing performance with a moderate pressure drop (about 0.5 MPa) due to the induced flow recirculation pattern for a relative high flow rate of 0.21 L/min, highlighting the potential use of such microdevice for scale-up and numbering-up of microdevices in modular chemical plant processing.

In the steeply inclined and extremely thick coal seams (SIETCS) mined using the horizontal sublevel top-coal caving (HSTCC) method, the uncertainty of gas emission is a safety threat to the mining operations. In order to reduce the occurrence of accidents, the determination of gas emission is crucial. In this paper, we first proposed a prediction model for workers at the floor coalbed to calculate gas emission on site. We then put forward a finite element numerical simulation for researchers to predict gas emission from the floor coalbed. At last, we measured gas emitted from the floor coalbed of SIETCS in Wudong Coal Mine in a specific mining period and used the data to verify the applicability and accuracy of these two gas-emission prediction methods. The results showed that the gas emission from Wudong Coal Mine was 1.08 m³/min calculated based on the prediction model and 1.07 m³/min obtained using the user-defined integration method. Both methods have their own advantages, disadvantages and applicable objects, and are important in predicting gas emission from SIETCS mined using HSTCC method.

Rapid developments in the field of underwater photogrammetry have given scientists1the ability to produce accurate 3-dimensional (3D) models which are now increasingly used in the representation and study of local areas of interest. This paper addresses the lack of systematic analysis of 3D reconstruction and navigation fusion strategies, as well as associated error evaluation of models produced at larger scales in GPS-denied environments using a monocular camera (often in deep-sea scenarios). Based on our prior work on automatic scale estimation of Structure from Motion (SfM)-based 3D models using laser scalers, an automatic scale accuracy framework is presented. The confidence level for each of the scale error estimates is independently assessed through the propagation of the uncertainties associated with image features and laser spot detections using a Monte Carlo simulation. The number of iterations used in the simulation was validated through the analysis of the final estimate behaviour. To facilitate the detection and uncertainty estimation of even greatly attenuated laser beams, an automatic laser spot detection method, mitigating the effects of scene texture, was developed, with the main novelty of estimating the uncertainties based on the recovered characteristic shapes of laser spots with radially decreasing1 intensities. The effects of four different reconstruction strategies resulting from the combinations of Incremental/GlobalSfM, and thea priori/a posterioriuse of navigation data were analyzed using two distinct survey scenarios captured during the SUBSAINTES 2017 cruise (doi: 10.17600/17001000). The study demonstrates that surveys with multiple overlaps of non-sequential images result in a nearly identical solution regardless of the strategy (SfM or navigation fusion), while surveys with weakly connected sequentially acquired images are prone to produce broad-scale deformation (doming effect) when navigation is not included in the optimization. Thus the scenarios with complex survey patterns substantially benefit from using multi-objective BA navigation fusion. In all cases, the errors in the models are inferior to 5%, with errors often being around 1%. The effects of combining data from multiple surveys were also evaluated. The introduction of additional vectors in the optimization of multi-survey problems successfully accounted for offset changes present in the underwater USBL-based navigation data and thus minimize the effect of contradicting navigation priors. Our results also illustrate the importance of collecting a multitude of evaluation data at different locations and moments during the survey.

Quantum computers are invaluable tools to explore the properties of complex quantum systems. We show that dynamical localization of the quantum sawtooth map, a highly sensitive quantum coherent phenomenon, can be simulated on actual, small-scale quantum processors. Our results demonstrate that quantum computing of dynamical localization may become a convenient tool for evaluating advances in quantum hardware performances.

The objective of this paper is to assess the potential for potable water savings due to rainwater use in a precast concrete factory in southern Brazil. The economic feasibility and the rainwater quality were also assessed. The current water consumption, future water demand and rainwater demand in the factory were estimated. The future demand considered was two times higher than the current water consumption since there are plans to increase the production. Three scenarios were then simulated using the computer programme Netuno. The ideal rainwater tank capacity, the potential for potable water savings and the economic feasibility analysis for each scenario were estimated. Samples of rainwater were collected in the factory and tested for quality for manufacturing precast concrete. For a rainwater tank capacity equal to 25,000 litres, the potential for potable water savings for the first scenario was 55.4%, but the first scenario was considered economically unfeasible. For the same tank capacity, the second and third scenarios presented viable results regarding potable water savings and payback. As for the rainwater quality, it was proven to be adequate for manufacturing precast concrete. The main conclusion is that rainwater can be used to manufacture precast concrete in the factory studied herein.

A quasi-two-dimensional (quasi-2D) modelling approach is introduced to mimic transverse mixing of an inflow into a river from one of its banks, either an industrial outfall or a tributary. The concentrations of determinands in the inflow vary greatly from those in the river, leading to very long mixing lengths in the river downstream of the inflow location. Ideally, a two-dimensional (2D) model would be used on a small scale to capture the mixing of the two flow streams. However, for large-scale applications of several hundreds of kilometres of river length, such an approach demands too many computational resources and too much computational time, especially if the application will at some point require ensemble input from climate-change scenario data. However, a one-dimensional (1D) model with variables varying in the longitudinal flow direction but averaged across the cross-sections is too simple of an approach to capture the lateral mixing between different flow streams within the river. Hence, a quasi-2D method is proposed in which a simplified 1D solver is still applied but the discretisation of the model setup can be carried out in such a way as to enable a 2D representation of the model domain. The quasi-2D model setup also allows secondary channels and side lakes in floodplains to be incorporated into the discretisation. To show proof-of-concept, the approach has been tested on a stretch of the lower Athabasca River in Canada flowing through the oil sands region between Fort McMurray and Fort MacKay. A dye tracer and suspended sediments are the constituents modelled in this test case.

This study investigated the ability of a HYDRUS 1D model for predicting the vertical distribution of potassium iodine (200 ppm) in soil columns after amendment with five different common remediation materials (gypsum, lime, fly ash, charcoal and sawdust) at a rate of 2.5% (w/w), relative to an unamended control soil. Results shows that relative to the unamended soil, iodine leaching was decreased by all amendments but that the magnitude of the decreases varied with the soil amendment applied. Iodine content was highest in the upper layer of the soil columns and decreased progressively with soil depth. The model was evaluated via comparison of the model simulated values with measured values from the soil column studies. The results showed that the HYDRUS 1D model efficiency was near to 1, indicating that the stimulated results were near to the measured values. Therefore, this study showed that iodine leaching through a soil could be ascertained well using a HYDRUS 1D model. The model over predicted iodine leaching, resulting to a weak correspondence between the simulated and the measured results for iodine leaching. This suggests that the HYDRUS-1D model does not explain accurately different organic and inorganic amended soil and the preferential flow that occurs in these columns. This may be due to the fact that Freundlich isotherm, which is part of the transport equations, does not sufficiently describe the mechanism of iodine adsorption onto the soil particles. This study would help to select amendments for an effective management strategy to reduce exogenous iodine losses from agro-ecosystems. This would also improve understanding of iodine transport in soil profile.

There is a case about a system comprising two queues of M/M(a)/1/K with a due date with FCFS service policy in each queue. Using the methods of simulation and mathematical analysis, the solution diagrams were illustrated for the fixed due date Ɵ=1 second at the phase of due date up to the commencement of the service, limited capacity K₁=5 and K₂=4, for both scenarios of different service management rate resulted. For the analytical solution, first, a SAN model from the system was created in the Mobius tool. For simulation, a java discrete systems simulation code was used. Adjustment of the initial values, selection of the scenarios for service rate, the number of the consumers in the simulation, etc. were all carried out in the simulation code.

The adoption of Pump as Turbines (PATs) both in small scale hydroelectric plants and water supply systems has brought different advantages, the most recognized being cost-effectiveness as compared to other hydroturbines. However, due to their lack of flow control ability, their intolerance to off-design operations constitutes one tough shortfall. Moreover, this technology’s newness leads to PAT flow dynamics still being ununderstood even to date. Therefore, this study intends to numerically investigate the mixed flow PAT’s pump mode flow dynamics for five operating conditions expanding from optimum (1QBEP) to deep part-load (0.41 QBEP) conditions. Moreover the effect of runner blade angle on the same has been investigated where three angles namely -2°, 0°, and 2° have been considered. PAT flow stability was found to deteriorate as the flow decreased, where associated pressure pulsation level worsened at different flow zones. In addition, the blade angle increase led correspondingly increasing flow unsteadiness and pressure pulsation levels, where the pulsation frequencies from rotor-stator interactions were dominant for most of flow zones. This study’s findings are of a crucial importance to both scientific and engineering communities as they contribute to thorough understanding of PAT flow dynamics.

Susceptible, infective, recovered, and hospitalized/isolated individuals are placed on the cells of a nxn square lattice, where each cell is occupied by a single individual or is vacant. At discrete time units (typically one day each) all susceptibles and infectives execute a random movement and when a coincidence of the two types occurs the susceptible is converted to infective status according to some probability. Infectives are labelled by the number of days since originally infected. At each time increment the age label of the infectives is increased by one unit. When the label reaches a number like 15 or 20 days the susceptibles recover with some probability or become isolated/hospitalized. Upon reaching some age the latter types either recover or die. Probabilities for the movements and conversions from one status to another are implemented by random numbergeneration. Simulations were carried out to investigate the effect of several probability and age parameters, the size of population (proportional to nxn) and density (related to fraction of occupied cells), and the size of the movements. Mid-term gradual conversion of susceptibles to isolated was explored as intervention policy.

The paper introduces a valuable new description of fatigue strength in relation to material properties and thus a new perspective on the overall understanding of the fatigue process. Namely, a relation between the endurance limits and the accompanying values of the critical resolved shear stress (CRSS) for various metallic materials has been discovered by means of a multiscale approach for fatigue simulation. Based on the uniqueness of the relation, there is a strong indication that it is feasible to relate the endurance limit to the CRSS, and not to the ultimate strength as often done in the past.

In this work we present the results obtained with an artificial neural network (ANN) which we trained to predict the expected output of high-order harmonic generation (HHG) process, while exploring a multi-dimensional parameter space. We argue on the utility and efficiency of the ANN model and demonstrate its ability to predict the outcome of HHG simulations. In this case study we present the results for a loose focusing HHG beamline, where the changing parameters are: the laser pulse energy, gas pressure, gas cell position relative to focus and gas cell length. The physical quantity which we predict here using ANN is directly related to the total harmonic yield in a specified spectral domain (20-40 eV). We discuss the versatility and adaptability of the presented method.

Two-dimensional arrays of hollow nanotubes made of TiO2 are a promising platform for sensing, spectroscopy and light harvesting applications. Their straightforward fabrication via electrochemical anodization, growing nanotube pillars of finite length from a Ti foil, allows precise tailoring of geometry and, thus, material properties. We investigate these photonic crystal structures with respect to reduction of front surface reflection, achievable field enhancement, and photonic bands. With the Rigorous Coupled Wave Analysis (RCWA), we study the optical response of photonic crystals made of thin-walled nanotubes relative to the bare Ti foil substrate, including under additional charge carrier doping.

We outline and test a new methodology for genuine simulation of stochastic processes with any dependence and any marginal distribution. We reproduce time dependence with a generalized, time symmetric or asymmetric, moving-average scheme. This implements linear filtering of non-Gaussian white noise, with the weights of the filter determined by analytical equations in terms of the autocovariance of the process. We approximate the marginal distribution of the process, irrespective of its type, using a number of its cumulants, which in turn determine the cumulants of white noise in a manner that can readily support the generation of random numbers from that approximation, so that it be applicable for stochastic simulation. The simulation method is genuine as it uses the process of interest directly without any transformation (e.g. normalization). We illustrate the method in a number of synthetic and real-world applications with either persistence or antipersistence, and with non-Gaussian marginal distributions that are bounded, thus making the problem more demanding. These include distributions bounded from both sides, such as uniform, and bounded form below, such as exponential and Pareto, possibly having a discontinuity at the origin (intermittence). All examples studied show the satisfactory performance of the method.

The article is devoted to the preliminary concept of the Future Planetary Defense System (FPDS), emphasizing Astroballistics. This paper is intended to support international efforts to improve the planetary security of the Earth. The work covers three areas of knowledge: Astronautics, Astrodynamics, and Astroballistics. The most important part of the presented article is dynamic, contact combat modeling against small, deformable celestial bodies. For these purposes, the original, proprietary hydrocode of the Free Particle Method (HEFPM-G) with gravity was used. The main aim of combat is to redirect the Potentially Hazardous Objects (PHOs) to orbits safe for the Earth or destroy them. This concept's first task is to find, prepare and use dynamic three-dimensional models of celestial bodies' motion and spacecraft or human-crewed spaceships in the Solar System's relativistic frame. The second task is to prepare the FPDS' architecture and computer simulation space missions' initial concepts in the internal part of the solar system. The third and main task covers simulating, using hydrocodes, selected methods of fighting 100 m and 140 m diameter asteroids. The order of the article is as follows. The first part of the article presents an architecture and FPDS' modus operandi. Preliminary design and development of FPDS' space missions, including navigation, mission dynamics simulation, is prepared using an open-source space mission analysis and design tool. E.g., Asterank and Trajectory Browser or GMAT are presented in the second part. The third part of the article is devoted to computer hydrocodes (HEFPM-G) and the modeling and simulation of asteroid–asteroid collision, laser radiation effects on an asteroid, and FPDS spacecraft's warhead contact interaction on the small celestial body. The authors formulated the Main Planetary Defense Problem (MPDP) in this paper. The proposition of this problem solving has been realized by preparing its concepts, architecture, and modus operandi of the FPDS mission. Finally, a series of realistic simulations were made using hydrocode to deflect or destroy dangerous asteroids. The summary and conclusions can be found in the fourth part of the article.

Several therapeutic monoclonal antibodies are approved by FDA against the PD-1/PD-L1 (programmed death-1/programmed death ligand-1) immune checkpoint, which has been a great success in cancer treatment. However, existing therapeutics, including small molecules inhibitors against PD-L1 checkpoint have certain drawbacks such as high cost and drug resistance that challenge the current available anti-PD-L1 therapy. Thereof, this study presents the screening of 32552 compounds from Natural Product Atlas database against PD-L1, including three steps of structure-based virtual screening and binding free energy refinement for the selection of potent PD-L1 inhibitors. Subsequently, five natural compounds, i.e., Neoenactin B1, Actinofuranone I, Cosmosporin, Ganocapenoid A, and 3-[3-hydroxy-4-(3-methylbut-2-enyl)phenyl]-5-(4-hydroxybenzyl)-4-methyldihydrofuran-2(3H)-one, were collected based on the ADMET (absorption, distribution, metabolism, excretion, and toxicity) profiling and binding free energy (>-70 kcal/mol) for further computational investigation by comparison to co-crystallised ligand, i.e. JQT inhibitor. Based on interaction mapping, explicit 100 ns molecular dynamics simulation, and post binding free energy calculations, all the compounds exhibited intermolecular interactions (hydrogen and hydrophobic) with essential residues and substantial complex stability by comparison to the JQT inhibitor. Collectively, the calculated results advocate the selected natural compounds as the putative potent inhibitors of PD-L1 and, therefore, can be considered for further development of PD-L1 immune checkpoint inhibitor in cancer immunotherapy.

Emergence of multi drug resistant (MDR) and extensively drug resistant (XDR) Mycobacterium tuberculosis poses a serious threat to TB control as the available treatment options are less effective in these cases. Therefore, new strategies are required for identification of new drugs and drug targets. The M. tuberculosis dihydrodipicolinate synthase is a putative drug target with no potent inhibitor. Here in this study, we have used a comprehensive computational approach to identify small molecule inhibitors and validated them in vitro. As similar structures tend to have similar functions, therefore 3 approaches, namely, (a) known inhibitor-based approach, (b) substrate analogues, (c) product analogues were used for compound screening from various chemical libraries. The fourth approach we have taken is fragment library screening.In vitro studies revealed that β-hydroxypyruvic acid tartronic acid are inhibitors of Mtb-rDapA with maximum inhibition 48% and 51% at 500µM concentrations respectively. We have also observed that β-hydroxypyruvic acid is a time dependent inhibitor of Mtb-rDapA. Further, thermal shift assays showed that β-hydroxypyruvic acid interacts with Mtb-rDapA and the thermal stability of Mtb-rDapA shifted by 3˚C. Among the product analogues of Mtb-DapA, dipicolinic acid showed to bind to Mtb-rDapB shifting thermal stability of Mtb-rDapB by 0.5˚C in binding. Additionally, we have designed a new approach by combining substrate and product analogues to achieve better inhibitions. In vitro assays validated that this combination approach increased maximum inhibition up to 100%. We envision that these compounds would serve as potent leads for tuberculosis drug discovery.

This work focused on proposing a plan for improvement and control of the customer service process in a customer service center, based on a waiting line analysis where it describes all the elements that interact in the system and a statistical analysis of processes to define the state in which it operates. Subsequently, the simulation of processes is applied to represent the system studied, and with it, to be able to evaluate different strategies for improvement and increase in productivity. The following strategies were evaluated: correction of the instability of customer service processes, establishment of new specification limits according to the promise of value to be fulfilled to customers, human resource management, administrative technical support. Finally, with the results obtained from the simulation of the system, the improvement and productivity increase plan is planned according to the DMAMC (Define, Measure, Analyze, Improve, Control, or DMAIC) continuous improvement cycle established in six sigma

New technologies such as "connected" and "autonomous" vehicles are going to change the future of traffic signal control and management and possibly will introduce new traffic signal systems that will be based on floating car data (FCD). The use of floating car data to regulate, in real-time, traffic signal systems has the potential for an increased sustainability of transportation in terms of energy efficiency, traffic safety and environmental issues. However, research has never explored how not "connected" vehicles would benefit by the implementation of such systems. This paper explores the use of floating car data to regulate in real-time traffic signal systems in terms of cooperative-competitive paradigm between "connected" vehicles and conventional vehicles. In a dedicated laboratory, developed for testing regulation algorithms, results show that "invisible vehicles" for the system (which are not "connected") in most simulated cases also benefit when real time traffic signal settings based on floating car data are introduced. Moreover, the study estimates the energy and air quality impacts of signal regulation by evaluating fuel consumption and pollutant emissions. Specifically, the study demonstrates that significant improvements in air quality are possible with the introduction of FCD regulated traffic signals.

In fisheries monitoring, catch is assumed to be a product of fishing intensity, catchability, and availability, where availability is defined as the number or biomass of fish present and catchability refers to the relationship between catch rate and the true population. Ecological monitoring programs use catch per unit of effort (CPUE) to standardize catch and monitor changes in fish populations; however, CPUE is proportional to the portion of the population that is vulnerable to the type of gear that is used in sampling, which is not necessarily the entire population. Programs often deal with this problem by assuming that catchability is constant, but if catchability is not constant, it is not possible to separate the effects of catchability and population size using monitoring data alone. This study uses individual-based simulation to separate the effects of changing environmental conditions on catchability and availability in environmental monitoring data. The simulation combines a module for sampling conditions with a module for individual fish behavior to estimate the proportion of available fish that would escape from the sample. The method is applied to the case study of the well-monitored fish species Delta Smelt (Hypomesus transpacificus) in the San Francisco Estuary, where it has been hypothesized that changing water clarity may affect catchability for long-term monitoring studies. Results of this study indicate that given constraints on Delta Smelt swimming ability, it is unlikely that the apparent declines in Delta Smelt abundance are due to an effect of changing water clarity on catchability.

Particle layers employing conductive transition metal nitrides have been proposed as possible alternative plasmonic materials for photovoltaic applications due to their reduced losses compared to metal nanostructures. We critically compare the photocurrent gain due to an additional layer made of nanopillars of nitrides with other material classes obtained in an already highly optimized doped c-Si baseline solar cell with accurate doping profile from measurements. A relative photocurrent gain with respect to the baseline cell of on average 5% to 10% is observed, with a few cases achieving around 30% gain. While the local field enhancement is moderate resonances for nitrides spread over the whole UV-VIS range. For some nitrides, the shading effect remains a problem similar as for metals, but others behave more like dielectric scatterers with high photocurrent gain.

In this article, a technology for producing wire and rod solder from 52In-48Sn alloy has been developed and investigated in the conditions of small-scale production. The use of direct extrusion of wire and rods instead of the traditional technology for producing solder, which includes pressing, rolling and drawing, can significantly reduce the fleet of required equipment. Using only a melting furnace and a hydraulic press, solder wires and rods can be produced in various sizes. Shortening the production cycle allows you to quickly fulfill small orders and be competitive in sales. The article developed a mathematical model of direct extrusion, which allows you to calculate: extrusion ratio, extrusion speed and pressing force. The results of modeling the process of extrusion of wire ∅2.00 mm and rods ∅8.0 mm made of 52In-48Sn alloy are presented. The temperature of the solder and the tool is simulation in software QForm based on the finite element method. Experimental results of manufacturing ∅2.0 mm solder wire and ∅8.0 mm rods are presented. The microstructure of the direct extruded solder is a eutectic of phases γ and β. Energy-dispersive X-ray spectroscopy (EDS) mapping of the 52In-48Sn alloy showed that the solder obtained by direct extrusion has a uniform distribution of structural phases. The developed technology can be used in the manufacture of wires and rods from other low-melting alloys.

It is a common practice to detect outliers in a financial time series in order to avoid the adverse effect of additive outliers. This paper investigated the performance of GARCH family models (sGARCH; gjrGARCH; iGARCH; TGARCH and NGARCH) in the presence of different sizes of outliers (small, medium and large) for different time series lengths (250, 500, 750, 1000, 1250 and 1500) using root mean square error (RMSE) and mean absolute error (MAE) to adjudge the models. In a simulation iteration of 1000 times in R environment using rugarch package, results revealed that for small size of outliers, irrespective of the length of time series, iGARCH dominated, for medium size of outliers, it was sGARCH and gjrGARCH that dominated irrespective of time series length, while for large size of outliers, irrespective of time series length, gjrGARCH dominated. The study further leveled that in the presence of additive outliers on time series analysis, both RMSE and MAE increased as the time series length increased.

Current industrial trends bring new challenges in energy absorbing systems. Polymer materials as the traditional packaging material seem to be promising due to their low weight, structure and production price. Based on the review, the linear low-density polyethylene material was identified as the most promising material for absorbing impact energy. The current paper addresses the identification of the material parameters and the development of a Constitutive material model to be used in future design by virtual prototyping. The paper deals with the experimental measurement of the stress-strain relations of the linear low-density polyethylene under static and dynamic loading. The quasi-static measurement is realized in two perpendicular principal directions and is supplemented by a test measurement in the 45 degrees direction, i.e. exactly between the principal directions. The quasi-static stress-strain curves are analyzed as an initial step for dynamic strain rate dependent material behavior. The dynamic response is tested in the drop tower using a spherical impactor hitting the flat material multi-layered specimen at two different energy levels. The strain rate dependent material model is identified by optimizing the static material response obtained in the dynamic experiments. The material model is validated by the virtual reconstruction of the experiments and by comparing the numerical results to the experimental ones.

Dynamic simulation of district heating and cooling networks has an increased importance in the transition towards renewable energy sources and lower temperature district heating grids, as both temporal and spatial behavior need to be considered. Even though a lot and research and development has been performed in the field, there are several pitfalls and challenges towards dynamic district heating and cooling simulation for everyday use. This article presents the experiences from working with district heating and cooling projects, along with relevant research, corresponding research gaps and proposed research directions.

Advanced manufacturing techniques, aimed at implants with high dependability, flexibility, and low manufacturing costs, are crucial in meeting the growing demand for high-quality products like biomedical implants. Incremental sheet forming is a promising flexible manufacturing approach for rapidly prototyping sheet metal components using low-cost tools. Titanium and its alloys are used to shape most biomedical implants because of its superior mechanical qualities, biocompatibility, low weight, and great structural strength. The poor formability of titanium sheets at room temperature, however, limits their widespread use. The goal of this research is to show that gradual sheet formation of a titanium biomedical implant is possible. The possibility of creative and cost-effective concepts for the manufacturing of such complicated shapes with significant wall angles is explored in this study. A numerical simulation based on finite element modeling as well as a design process tailored to metal forming is used to complete the development. The mean of uniaxial tensile tests with a constant strain rate was used to study the flow behavior of the studied material. To forecast the crack, the obtained flow behavior was modeled using the behavior model and failure model.

Molten salt reactors have gained substantial interest in the last years due to their flexibility and their potential for simplified closed fuel cycle operation for massive net-zero energy production. However, a zero-power reactor experiment will be an essential first step into the process delivering this technology. The choice of the optimal reflector material is one of the key issues for such experiments since on the one hand it offers huge cost saving potential due to reduced fuel demand, on the other hand an improper choice of the reflector material can have negative effects on the quality of the experiments. The choice of the reflector material is for the first time introduced through a literature review and a discussion of potential roles of the reflector. The 2D study of different potential reflector materials has delivered a first down selection with SS 304 as representative for stainless steel, lead, copper, graphite, and beryllium oxide. A deeper look identified in addition iron-based material with high Si content. The following evaluation of the power distribution has shown the strong influence of the moderating reflectors creating a massively disturbed power distribution with a peak at the core boundary. This effect has been confirmed through a deeper analysis of the 2D multi-group flux distribution which lead to the exclusion of the BeO and the graphite reflector. The most promising materials identified have been SS 304, lead, and copper. The final 3D Monte-Carlo study demonstrated that all three materials have the potential to reduce the required amount of fuel by up to 60% compared NaCl which has been used in previous studies and is now taken as reference A first cost analysis has identified the SS 304 reflector as the most attractive solution. The results of the 2D multi group deterministic study and the 3D multi group Monte-Carlo study have been confirmed through a continuous energy Monte-Carlo reference calculation showing only minor differences.

There is a potential for synergy effects in utilizing CO2 for both enhanced gas recovery (EGR) and geothermal energy extraction (CO2-plume geothermal, CPG) from natural gas reservoirs. This “combined CO2-EGR–CPG system” has been introduced as a feasible approach that constitutes a CO2 Capture double-Utilization and Storage (CCUUS) system. In this study, we carry out reservoir simulations, using TOUGH2, to evaluate the sensitivity of the natural gas recovery, pressure buildup, and geothermal power generation performance of the combined system to various key reservoir and operational parameters. The reservoir parameters include horizontal permeability, permeability anisotropy, reservoir temperature, and pore-size-distribution index; while the operational parameters include wellbore diameter and ambient surface temperature. Using an example of a natural gas reservoir model, we also investigate the effects of different strategies of transitioning from the CO2-EGR stage to the CPG stage on the energy-recovery performance metrics and on the two-phase fluid-flow regime in the production well. The simulation results show that overlapping the CO2-EGR and CPG stages and having a relatively brief period of CO2 injection but no production (which we call the CO2-plume establishment stage) achieves the best overall energy (natural gas and geothermal) recovery performance. Permeability anisotropy and reservoir temperature are the parameters the natural gas recovery performance of the combined system is most sensitive to. The geothermal power generation performance is most sensitive to the reservoir temperature and the production wellbore diameter. The results of this study pave the way for future CPG-based geothermal power-generation optimization studies. For a CO2-EGR–CPG project, the results can be a guide regarding the required accuracy of the reservoir parameters during exploration and data acquisition.

The conformational state of the activation loop (A-loop) is pivotal for the activation of most protein kinases. Hence, the characterization of the conformational dynamics of the A-loop is important to increase our understanding of the molecular processes related to diseases and to support the discovery of small molecule kinase inhibitors. Here, we carry out a combination of Molecular Dynamics (MD) and Essential Dynamics (ED) analyses to fully map the effects of phosphorylation, ADP, and conformation disrupting (CD) inhibitors (i.e., CD532 and MLN8054) on the dynamics of the A-loop of Aurora-A. MD revealed that the stability of the A-loop in an open conformation is enhanced by single phospho-Thr-288, while paradoxically, the presence of second phosphorylation at Thr-287 decreases such stability and renders the A-loop more fluctuant in time and space. Moreover, we found that such post-translational modification has a significant effect on the direction of A-loop motions. ED analysis suggests that the presence of the phosphate moiety induces the dynamics of Aurora-A to sample two distinct energy minima, instead of a single large minimum, as in unphosphorylated Aurora-A states. This suggests that the conformational distributions of Aurora-A with both single and double phospho-threonine modifications are remarkably different from the unphosphorylated state. In the closed states, binding of CD532 and MLN8054 inhibitors has the effect of increasing the distance of the N- and C-lobes of the kinase domain of Aurora-A, and the angle analysis between those two lobes during MD simulations showed that the N- and C-lobes are kept more open in presence of CD532, compared to MLN8054. As the A-loop is a common feature of Aurora protein kinases, our studies provide a general description of the conformational dynamics of this structure upon phosphorylation and different ligands binding.

The testing of high-dimensional normality has been an important issue and has been intensively studied in literatures, it depends on the Variance-Covariance matrix of the sample, numerous methods have been proposed to reduce the complex of the Variance-Covariance matrix. The principle component analysis(PCA) was widely used since it can project the high-dimensional data into lower dimensional orthogonal space, and the normality of the reduced data can be evaluated by Jarque-Bera(JB) statistic on each principle direction. We propose two combined statistics, the summation and the maximum of one-way JB statistics, upon the independency of each principle direction, to test the multivariate normality of data in high dimensions. The performance of the proposed methods is illustrated by the empirical power of the simulated data of normal data and non-normal data. Two real examples show the validity of our proposed methods.

Keywords: underground engineering; numerical simulation; excavation length effect, major principal stress; displacement; damage initiation; CPU time

Drought is one of the most serious abiotic stressors in the environment, restricting agricultural production by reducing plant growth, development, and productivity. To investigate such a complex and multifaceted stressor and its effects on the plants, a systems biology-based approach is necessitated, entailing the generation of co-expression networks, identification of highly-priority transcription factors (TFs) dynamic mathematical modeling, and computational simulations. Here, we studied a high-resolution drought transcriptome of Arabidopsis. We revealed distinct temporal transcriptional signatures and demonstrated the involvement of specific biological pathways. Generation of a large-scale co-expression network followed by network centrality analyses identified 117 TFs that possess critical properties of hubs, bottlenecks, and high clustering coefficients nodes. Dynamic transcriptional regulatory modeling on integrated TF-target and transcriptome datasets uncovered major transcriptional events during the course of drought stress. Mathematical transcriptional simulations allowed us to ascertain the activation status of major TFs as well as the transcriptional intensity and amplitude of their target genes. Finally, we validated our predictions by providing experimental evidence of gene expression under drought stress for a set of four TFs and their major target genes using qRT-PCR. Taken together, we provided a systems-level perspective on the dynamic transcriptional regulation during drought stress in Arabidopsis and uncovered numerous novel TFs that can potentially be used in future genetic crop engineering programs.

The designs of two large arenas of different epochs are discussed, which are the most famous antique amphitheater the Roman Colosseum (Italy) and the modern Gazprom Arena stadium (St. Petersburg, Russia). 3D-computer models of the arenas have been built and evacuation of people has been simulated in the Sigma FS software (Russia). The arena designs are analyzed in terms of organizing pedestrian evacuation, a comparative analysis is made, and the specific characteristics affecting the evacuation time are established.

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 work proposes a model of funds formation in current and fixed-term (ruble and currency) accounts and transfers of funds between them. The sources of money are loans issued by commercial banks, placement of government domestic debt, the positive balance of foreign trade. The financial parameters and characteristics of the system are estimated using the Kalman filter. The adequacy of the model is confirmed by simulation modeling. It was found that the rate of creation of rubles in current accounts increased from ≈ 8% per annum in 2015-16 ≈ to 12% in 2017-18 and to 29% in 2019-20. The leakage of foreign currency from accounts (in addition to the official outflow of capital) was ≈ 12, 50, 35 billion dollars per annum during the same periods.

The goal of this paper is to present a low-cost, low-power prototype of a pulsed Ultra Wide Band UWB) oscillator and an UWB elliptical dipole antenna integrated on the same Radio Frequency (RF) Printed Circuit Board (PCB) and its digital control board for Real Time Locating System (RTLS) applications. The design is compatible with IEEE 802.15.4 high rate pulse repetition UWB standard being able to work between 6 GHz and 8.5 GHz with 500 MHz bandwidth and with a pulse duration of 2 ns. The UWB system has been designed using the CST Microwave Studio transient Electro-Magnetic (EM) circuit co-simulation method. This method integrates the functional circuit simulation together with the full wave (EM) simulation of the PCB’s 3D model allowing fast parameter tuning. The PCB has been manufactured and the entire system has been assembled and measured. Simulated and measured results are in excellent agreement with respect to the radiation performances as well as the power consumptions.

An important aspect of PET imaging in clinical application is the localization and detection of tumors and lesions by administering a predetermined amount of radiotracer. This allows for example, a detailed view of what is going inside the patient body in cellular level. The quality of PET image is strongly dependent on the amount of administrated radiotracer and the patient’s body parameters. As the amount of injection radiotracer increases, the quality of resulting image increases and the lesion detection efficiency increases. The PET examiner society recognizes that any dose of radiotracer is associated with some possible radiation risks. It can harmful to the patient if essential PET imaging session is not made due to fear of radiation risk. In order to ensure the highest quality diagnosis and the smallest radiation risk, the patient should receive the smallest amount of radiotracer that provide image with sufficient quality. Our study is focused on proposing an efficient PET simulation tool that predict the smallest possible amount of administrated radiotracer to provides the appropriate diagnostic information based on significant patient’s body parameters (weight, age) at fixed scanning to improve the clinical diagnostic process in term of tumor detecting and localization. We have built a model of particular PET scanner and model of patient based on real MRI image and digital anthropomorphic phantom of our region of interest (brain). We have performed Monte Carlo simulation for whole PET procedure with special parameter In evaluating stage, a dataset of 60 patient is used and 11 independent dose prediction simulation for each patient are performed. We conclude that our simulator perform a desirable and efficient prediction of injection radiotracer amount that optimizes the current clinical amount up to 28%. In addition, we found that the total injected radiotracer dosage for adult patients are mostly affected when considering patient weight rather than patient age.

Due to production space and operating environment requirements, mine production equipment often breaks down, which seriously affects the mine’s production schedule. To ensure the smooth completion of the haulage operation plan under abnormal conditions, a model of the haulage equipment rescheduling plan based on the random simulation of equipment breakdowns is established in this paper. The model aims to accomplish both the maximum completion rate of the original mining plan and the minimum fluctuation of the ore grade during the rescheduling period. This model is optimized by improving the wolf colony algorithm and changing the location update formula of the individuals in the wolf colony. Then, the optimal model solution can be used to optimize the rescheduling of the haulage plan by considering equipment breakdowns. The application of the proposed method in an underground mine revealed that the completion rate of the mine’s daily mining plan reached 83.40% without increasing the number of the equipment, while and the ore quality was stable. Moreover, the improved optimization algorithm converged fast and was characterized by high robustness.

Metal 3D printing technology is a promising manufacturing method, especially in the case of complex shapes. The quality of the printed product is still a challenging issue for mechanical applications. The anisotropy of the microstructure, imperfections, and residual stress are some of the issues that diminish the mechanical properties of the printed sample. The simulation could be used to investigate some technical details, and this research has tried to computationally study the metal 3D printing of austenitic stainless steel to address austenite microstructure and local yield strength. Two computational codes were developed in Visual basics 2015 to simulate the local heating/cooling curve and subsequent austenite microstructure. A stochastic computational code was developed to simulate austenite grain morphology based on calculated thermal history. Then Hall-Pitch equation was used to estimate the yield strength of the printed sample. These codes were used to simulate the effect of temperature of the printer’s chamber on microstructure and subsequent yield strength. The austenite grain topology is more columnar at a lower temperature. The percentage of the equiaxed zone will be increased at a higher chamber’s temperature. Almost a fully equiaxed austenite microstructure will be achieved at 800 C chamber’s temperature, but the last printed layer, which is columnar and can be removed by cutting then. The estimated local austenite grain size and the local yield strength in the equiaxed regions are in the range of 15 to 30 μm and 270 to 330 MPa at 800 C temperature of printer’s chamber, respectively.

This paper deals with the service performance analysis and improvement using discrete event simulation has been used. The simulation of the heath care has been done by arena master development 14-version software. The performance measurement for this study are patients output, service rate, service efficiency and it is directly related to waiting time of patients in each service station, work in progress, resource utilization.Simulation model was building for Bahir Dar clinic and then, prepared the proposed model for the system. Based on the simulation model run result, the output of the existing healthcare service system is low due to presence of bottlenecks on the service system. Moreover, the station with the largest queue and high resource utilization are identified as a bottleneck. The bottlenecks, which have identified are reduced by using reassigning the existing resources and add new resources and merging the similar services, which has under low resource utilization (nurses). Finally, the researchers have proposed a developed model from different scenarios. Moreover, the best scenario is developed by combining scenario 2 and 3. And then, service efficiency of the healthcare has increased by 9.86 percent, the work in progress (WIP) are reduced by 3 patients from the system and the service capacity of the system is increased 34 to 40 patients per day due to the reduction of bottleneck stations.

At container terminals, many cargo handling processes are interconnected and take place in parallel. Within short time windows, many operational decisions need to be taken considering both time and equipment efficiency. During operation, many sources for disturbance exist. These are the reason why perfectly coordinated processes are possibly unraveled. An approach that considers disturbance factors while optimizing a given objective is simulation-based optimization. This study analyses simulation-based optimization as a procedure to simultaneously scale the number of utilized equipment and to adjust the choice and tuning of operational policies. The four meta-heuristics Tree-structured Parzen Estimator, Bayesian Optimization, Simulated Annealing, and Random Search guide the simulation-based optimization process. The results show that simulation-based optimization is suitable to identify the amount of required equipment and well-performing policies. Thereby, there is no clear ranking which of the meta-heuristics finds the best approximation of the optimum. The approximated optima suggest that pooling terminal trucks as well as a yard block assignment close to the quay crane is preferable. With an increasing number of quay cranes, the number of optimal terminal trucks for each quay crane decreases as well as the range of truck utilization within one experiment.

Due to the accuracy of numerical calculation of fluid flow inside a hydrocyclone can be obtained using Computational Fluid Dynamics (CFD), highly modified super computers are used to simulate the fluid flow and track particle motion inside a hydrocyclone. This paper deals with the numerical study using three multiphase models viz. Volume of fluid, Mixture and Eulerian model. The dimensions of the hydrocyclone taken into consideration for numerical analysis is same as considered by Rajamani. Validation of axial and tangential velocities at different strategically decided axial stations, RMS axial and tangential velocity profiles of the hydrocyclone is done using Reynolds Stress Model (RSM). The hydrocyclone model has been designed in Creo 3.0 using the same dimensions which later was imported to CFD for meshing. Fine hexagonal mesh numbering up to 5 lacs were constructed to obtain optimum results. Fluid flow was allowed to be developed in ANSYS FLUENT 16.2. Entire simulation took 96 hours to generate results and track particle movements inside the hydrocyclone. The particle tracking has been done using three multiphase model. The first being the volume of fluid was used for validation purposes and the comparison of the Mixture and Eulerian model are the basic focus of this research work. Conclusive results indicate that usage of different multiphase model does not result in variation in particle motion. The slight variation in grade efficiency values are hardly noticeable. The Mixture model and Eulerian model predict lower separation efficiency as compared with Volume of fluid multiphase model.

Bus operators around the world are facing the transformation of their fleets from fossil-fuelled to electric buses. Two technologies prevail: Depot charging and opportunity charging at terminal stops. Total cost of ownership (TCO) is an important metric for the decision between the two technologies, however, most TCO studies for electric bus systems rely on generalised route data and simplifying assumptions that may not reflect local conditions. In particular, the need to re-schedule vehicle operations to satisfy electric buses’ range and charging time constraints is commonly disregarded. We present a simulation tool based on discrete-event simulation to determine the vehicle, charging infrastructure, energy and staff demand required to electrify real-world bus networks. These results are then passed to a TCO model. A greedy scheduling algorithm is developed to plan vehicle schedules suitable for electric buses. Scheduling and simulation are coupled with a genetic algorithm to determine cost-optimised charging locations for opportunity charging. A case study is carried out in which we analyse the electrification of a metropolitan bus network consisting of 39 lines with 4748 passenger trips per day. The results generally favour opportunity charging over depot charging in terms of TCO, however, under some circumstances, the technologies are on par. This emphasises the need for detailed analysis of the local bus network in order to make an informed procurement decision.

This paper reviews how dynamically adaptive wavelet methods can be designed to simulate atmosphere and ocean dynamics in both flat and spherical geometries. We highlight the special features that these models must have in order to be valid for climate modelling applications. These include exact mass conservation and various mimetic properties that ensure the solutions remain physically realistic, even in the under-resolved conditions typical of climate models. Particular attention is paid to the implementation of complex topography in adaptive models. Using \textsc{wavetrisk} as an example, we explain in detail how to build a semi-realistic global atmosphere or ocean model of interest to the geophysical community. We end with a discussion of the challenges that remain to developing a realistic dynamically adaptive atmosphere or ocean climate models. These include scale-aware subgrid scale parameterizations of physical processes, such as clouds. Although we focus on adaptive wavelet methods, many of the topics we discuss are relevant for adaptive mesh refinement (AMR).

The suspended test masses of gravitational-wave (GW) detectors require precise alignment to be able to operate the detector stably and with high sensitivity. This includes the continuous counter-acting of seismic disturbances, which, below a few Hertz, are not sufficiently reduced by the seismic isolation system. The residual angular motion of suspended test masses is further suppressed by the Angular Sensing and Control (ASC) system. However, in doing so, the angular motion can be enhanced by the ASC at higher frequencies where the seismic isolation system is very effective. This has led to sensitivity limitations between about 10 Hz and 25 Hz of the LIGO detectors in past observation runs. The observed ASC noise was larger than simple models predict, which means that more accurate detector models and new simulation tools are required. We present Lightsaber, a new time-domain simulator of the ASC in LIGO. The simulation is a nonlinear simulation of the optomechanical system consisting of the high-power cavity laser beam and the last two stages of suspension in LIGO including the ASC. The main noise inputs are power fluctuations of the laser beam at the input of the arm cavities, read-out noise of sensors used for the ASC, displacement noise from the suspension platforms, and noise introduced by the suspension damping loops. While the plant simulation uses local degrees of freedom of individual suspension systems, the control is applied on a global angular basis, which requires a conversion between the local and global bases for sensing and actuation. Some of the studies that can be done with this simulation concern mis-centering of the beam-spot (BS) position on the test masses, the role of laser power fluctuations for angular dynamics, and the role of the various nonlinear dynamics.

Finite element (FE) modeling is commonly used as a method to investigate the influence of medical devices, such as implants and screws and their effects on the biomechanical behavior of the spine. Another simulation method is a multi-body simulation (MBS), where the model is composed of several non-deformable bodies. MBS solvers generally require a very short computing time for dynamic tasks compared to an FE analysis. Considering this computational advantage, in this study, we examine whether parameters whose values are not known a priory can be determined with sufficient accuracy using MBS model. Therefore, we propose a Many-at-a-time sensitivity analysis method that allows approximating these a priory unknown parameters without requiring long simulation times. This method enables a high degree of MBS model optimization to be achieved in an iterative process. The sensitivity analysis method is applied to a simplified screw-vertebra model, consisting of an anterior anchor implant screw and vertebral body of C4. An experiment described in the literature is used as a basis for developing and assessing the potential of the method for sensitivity analysis and to validate the models action. The optimal model parameters for the MBS model were determined to be c=823224N/m for stiffness and d=488Ns/m for damping. The presented method of parameter identification can be used in studies including more complex MBS spine models or to set initial parameter values that are not available as initial values for FE models.

The present work aims at the comprehensive application of stochastic and optimization tools with the support of Information and Communication Technologies (ICT) through a case study in a logistics process for electronic goods; simulation and Response Surface Methodology (RSM) are applied for this purpose. The problem to be evaluated is to define an optimal distribution cost for products shipped to wholesale customers located in different cities in Mexico from a manufacturing plant in Tijuana, Mexico. The factors under study are the product allocation for each distribution center, finished good inventory level and on time deliveries, which are supposed to be significant to get the objective. The methodology applied for this problem considers the design of a discrete event simulation model to represent virtually the real life of logistics process, which is considered a complex system due to different activities are interrelated to carry it out. This model is used to execute the different experiments proposed by the RSM. The results obtained from simulation model were analyzed with the RSM to define the mathematical model that allows identifying the parameters of the factors in order to optimize the process. The findings prove how the ICT facilitate the application of stochastic tools with the purpose of process optimization.

The differential gear train and speed regulating motor constitute the variable ratio transmission for grid-connected wind turbine with differential speed regulation. The synchronous generator in the system can accessing the power grid without frequency converter. The transmission can realize the mode of variable speed constant frequency that the wind rotor speed is varying and the generator rotor speed is constant. The power control method is studied under the different wind speed which is lower or higher than rated wind speed with using the relational expression of utilization rate of wind energy Cp, pitch angle β and the tip speed ratio λ. The SIMULINK software is used to build the 1500 kW wind turbine model with differential speed regulation. Some different wind speed is made as input. The feasibility of power control method for grid-connected wind turbine with differential speed regulation is verified by the comparison between the simulation results and the theoretical value of the key parameters.

The study of the influence of the nanoparticle volume fraction and aspect ratio of microchannels on the fluid flow and heat transfer characteristics of nanofluids in microchannels is important in the optimal design of heat dissipation systems with high heat flux. In this work, the computational fluid dynamics method was adopted to simulate the flow and heat transfer characteristics of two types of water–Al2O3 nanofluids with two different volume fractions and five types of microchannel heat sinks with different aspect ratios. Results showed that increasing the nanoparticle volume fraction reduced the average temperature of the liquid–solid heat transfer surface and thereby improved the heat transfer capacity of the nanofluids. Meanwhile, the increase of the nanoparticle volume fraction led to a considerable increase in the pumping power of the system. Changing the aspect ratio of the microchannel effectively improved the heat transfer capacity of the heat sink. Moreover, increasing the aspect ratio effectively reduced the average temperature of the heating surface of the heat sink without significantly increasing the flow resistance loss. When the aspect ratio exceeded 30, the heat transfer coefficient did not increase with the increase of the aspect ratio. The results of this work may offer guiding significance for the optimal design of high heat flux microchannel heat sinks.

Molten salt reactors have gained substantial interest in the last years due to their flexibility and their potential for simplified closed fuel cycle operation for massive net-zero energy production. However, a zero-power reactor experiment will be an essential first step into the process of delivering this technology. The topic of the control and shut down for a zero power reactor is for the first time introduced through a literature review and the reduction of the control approaches to a limited number of basic functions with different variations. In the following, the requirements for the control and shutdown system for a reactor experiment are formulated, and based on these assessments, an approach for the shutdown – splitting the lower part of the core with reflector, and an approach for the control – a vertically movable radial reflector are proposed. Both systems will be usable for a zero-power system with a liquid as well as with as a solid core and even more importantly, both systems somehow work on the integral system level without disturbing the central part of the core which will be the essential area for the experimental measurements. Both approaches have been investigated as a singular system as well as their interactions with one another and the sensitivity of the control system. The study has demonstrated that both proposed systems are able to deliver the required characteristics with sufficient shutdown margin and a sufficiently wide control span. The interaction of the system has been shown to be manageable and the sensitivity is on a very good level. The multi-group Monte-Carlo approach has been cross evaluated by a continuous energy test leading to good results, but they also demonstrate that there is room for improvement.

There is increasing interest in automating train operations of mainline services, e.g. to increase network capacity. Automatic train operation (ATO) is already achieved by several pilot projects, but not implemented on a large scale. Before the general introduction of new or adapted technologies can have a transformative effect on the operation of such a complex system as train operation on mainlines, they have to pass functional, interoperability and performance tests. A virtual preliminary analysis is one way to ensure a smooth as well as safe introduction and implementation. This paper aims to present an approach that applies to the performance testing of ATO systems. Therefore, methods and test standards for technologies enabling automatic operation in other transport sectors are reviewed. The main findings have been adapted, transformed and combined to be used as a general strategy for virtual performance testing in the railway sector. Specifically, universal performance indicators, namely punctuality, accuracy, energy consumption, safety and comfort, are presented. A layer model for scenario description is adapted from the automotive sector, as well as the definition of different scenario types. Lastly, factors that can influence the performance of an ATO algorithm are identified. To demonstrate the developed approach, a straightforward investigation of a case study is conducted using a microscopic train simulator in combination with an ATO algorithm.

In this note, I analyze the data generated by M. Fodje's (2013) simulation programs "epr-simple" and "epr-clocked". They were written in Python and published on Github. Inspection of the program descriptions shows that they make use of the detection-loophole and the coincidence-loophole respectively. I evaluate them with appropriate modified Bell-CHSH type inequalities: the Larsson detection-loophole adjusted CHSH, and the Larsson-Gill coincidence-loophole adjusted CHSH (NB: its correctness is conjecture, we do not have proof). The experimental efficiencies turn out to be approximately eta = 81% (close to optimal) and gamma = 55% (far from optimal). The observed values of CHSH are, as they should be, within the appropriately adjusted bounds. Fodjes' detection-loophole model turns out to be very, very close to Pearle's famous 1970 model, so the efficiency is close to optimal. The model has the same defect as Pearle's: the joint detection rates exhibit signaling. Fodje's coincidence-loophole model is actually a clever modification of his detection-loophole model. Because of this, however, it cannot lead to optimal efficiency.

Hydrothermal /super critical processes are important process to synthesize materials which are otherwise difficult to form under normal conditions. A mathematical model is developed using standard transport equations to calculate the time for heating of hydrothermal reactor and computer simulation of the model was carried out in SOLIDWORKS® to validate it. The materials used to form reactor vessel were stainless steel (outer body) and TEFLON (PFA) (inner vessel). It was shown that composite wall, its geometry, construction & properties greatly affect the time and pattern of heat transfer. The time calculated and pattern generated were found to be in good agreement with experimental values.

We quantitatively investigated the statistical behaviors of semiflexible polymer chains, which are simultaneously subjected to force stretching and rectangular tube confinement. Based on the wormlike chain model and Odijk deflection theory, we derived a new deflection length, by which new compact formulas are obtained for the confinement free energy and force-confinement-extension relation. These newly derived formulas have been justified by numerical solutions of an eigenvalue problem associated with the Fokker-Planck governing equation and extensive Brownian dynamics simulations based on the so-called Generalized Bead-Rod (GBR) model. We found that, comparing to the classical deflection theory, these new formulas are valid for a much extended range of the confinement-size /persistence-length ratio, and have no adjustable fitting parameters for sufficient long semiflexible chains in the whole deflection regime.

Eight compounds were isolated from the roots of Glycyrrhiza uralensis and tested for cholinesterase (ChE) and monoamine oxidase (MAO) inhibitory activities. Glycyrol (GC) effectively inhibited butyrylcholinesterase (BChE) and acetylcholinesterase (AChE) with IC50 values of 7.22 and 14.77 µM, respectively, and also moderately inhibited MAO-B (29.48 µM). Six of the other seven compounds only weakly inhibited AChE and BChE, whereas liquiritin apioside moderately inhibited AChE (IC50 = 36.68 µM). Liquiritigenin (LG) potently inhibited MAO-B (IC50 = 0.098 µM) and MAO-A (IC50 = 0.27 µM), and liquiritin, a glycoside of LG, weakly inhibited MAO-B (> 40 µM). GC was a reversible, noncompetitive inhibitor of BChE with a Ki value of 4.47 µM, and LG was a reversible competitive inhibitor of MAO-B with a Ki value of 0.024 µM. Docking simulations showed that the binding affinity of GC for BChE (-7.8 kcal/mol) was greater than its affinity for AChE (-7.1 kcal/mol), and suggested that GC interacted with BChE at Thr284 and Val288 by hydrogen bonds (distances: 2.42 and 1.92 Å, respectively) beyond the ligand binding site of BChE, but that GC did not form hydrogen bond with AChE. The binding affinity of LG for MAO-B (-8.8 kcal/mol) was greater than its affinity for MAO-A (-7.9 kcal/mol). These findings suggest GC and LG should be considered promising compounds for the treatment of Alzheimer’s disease with multi-targeting activities.

In this paper an integrated methodology for the coupling between 1D- and 3D-CFD simulation codes is presented, which has been developed to support the design and calibration of new diesel engines. The aim of the proposed methodology is to couple 1D engine models, which may be available in the early-stage engine development phases, with 3D predictive combustion simulations, in order to obtain reliable estimates of engine performance and emissions for newly designed automotive diesel engines. The coupling procedure features simulations performed in 1D-CFD by means of GT-SUITE and in 3D-CFD by means of Converge, executed within a specifically designed calculation methodology. An assessment of the coupling procedure has been performed by comparing its results with experimental data acquired on an automotive Diesel engine, considering different working points including both part load and full load conditions. Different multiple injection schedules have been evaluated for part-load operation, including pre and post injections. The proposed methodology, featuring detailed 3D chemistry modeling, was proven to be capable to properly assess pollutant formation, specifically to estimate NOx concentrations. Soot formation trend was also well-matched for most of the explored working points. The proposed procedure can therefore be considered as a suitable methodology to support the design and calibration of new Diesel engines, thanks to its ability to provide reliable engine performance and emissions estimations from the early-stage of a new engine development.

The increasingly used approach of combining different simulation software in testing of automated driving systems (ADS) increases the need for potential and convenient software designs. Recently developed co-simulation platforms (CSP) provide the possibility to cover the high demand on testing kilometers for ADS by combining vehicle simulation software (VSS) with traffic flow simulation software (TFSS) environments. The emphasis on the demand of testing kilometers is not enough to choose a suitable CSP. The complexity level of the used vehicle, object, sensors and environment models is essential for valid and representative simulation results. Choosing a suitable CSP raises the question of how the test procedures should be defined and constructed and what the relevant test scenarios are. Parameters of the ADS, the environments, objects, sensors in VSS as well as traffic parameters in TFSS can be used to define and generate test scenarios. In order to generate a large number of scenarios in a systematic and automated way, suitable and appropriate software designs are required. In this paper we present a software design for CSP based on the Model-View-Controller (MVC) design pattern and implementation of a complex CSP for virtual testing of ADS. Based on this design, an implementation of a CSP is presented using the VSS from IPG Automotive called CarMaker and the TFSS from PTV Group called Vissim. The results have shown that the presented CSP design and the implementation of the co-simulation can be used to generate relevant scenarios for testing of ADS.

Molecular dynamics simulations were carried out to investigate the atomic structure of a model Cu64Zr36 bulk metallic glass (BMG). It is found that the amount of icosahedral content of the system is significantly increased in a well relaxed structure. While we considered four connection types of vertex-, edge-, face-, and volume-sharing, the huge cluster in the relaxed samples mainly involve volume-type connection and exhibits a remarkable athermal plasticity that great stiffness and great yield strength compared to the as-quenched samples. In addition, the bond-angle distribution of annealed sample shows sharp peaks at specific bond angles which is an evidence of crystallized Laves-phase formed by icosahedral atoms, however the peaks are to be broaden after loading, which indicates decreasing amount of icosahedral content and their shape distortion. These results suggest that icosahedral content in a bulk metallic glasses plays a key role to determine the mechanical properties such as rigidity and maximum stress carrying capacity.

Outcomes of repeated decision--making processes may be affected by adversarial actors, without being noticed. Adversaries may try to gain knowledge about a particular decision--making process, identify its decision--makers, and guess which underlying decision support model is used. Then they can simulate the process, and craft different scenarios to affect its decision outcomes. Therefore, designers of decision support systems need to incorporate this in the decision modeling phase. The purpose of this study is to demonstrate this for the repeated decision--making in a patent application process. In this process, two sequential decision outcomes can be affected by adversarial actors: a company's decision to which type of patent office to send a patent request to, and the decision of a specialized patent officer to grant an application, or not. It is motivated that the company's decision--maker is \emph{bounded} rational. A theory for information--theoretic bounded rational decision--making under uncertainty proposed by Ortega et al.\ is adopted to model this type of decision--maker. A framework is provided to simulate a number of scenarios that adversaries may deploy to affect decision outcomes of a repeated patent application decision--making process. The framework is also utilized for statistically testing the presence of the scenarios, and to demonstrate how to discourage adversaries from deploying them.

Molten salt reactors have gained substantial interest in the last years due to their flexibility and their potential for simplified closed fuel cycle operation for massive net-zero energy production. The importance of a zero-power reactor for the process of developing a new, innovative rector concept like molten salt fast reactor is described here. It is based on historical developments as well as the current demand for experimental results and key factors that are relevant to the success of the next step in the development process of all innovative reactor types. In the systematic modelling & simulation of a zero-power molten salt reactor, the radius and the feedback effects are studied for a eutectic based system, while a heavy metal rich chloride-based system are studied depending on the uranium enrichment accompanied with the effects on neutron flux spectrum and spatial distribution. These results are used to support the relevant decision for the narrowing down of the configurations supported by considerations on cost and proliferation for the follow up 3D analysis to provide for the first time a systematic modelling & simulation approach for a new reactor physics experiment. The expected core volumes for these configurations have been studied using multi-group and continuous energy Monte-Carlo simulations identifying the 35% enriched systems as the most attractive and finally leading to the choice of the heavy metal rich compositions 35% enrichment as the reference system for future studies of the next steps in the zero power reactor investigation. The inter-comparison of the different applied codes and approaches available in the SCALE package has delivered a very good agreement between the results creating trust into the developed and used models and methods.

This article aims to serve as a guide for the construction of supply chain simulation models designed with a lean approach, using Promodel software. To achieve this, a supply chain was designed for a fictitious company located in the City of Celaya, Guanajuato and a set of suppliers located in different cities within the same State. It was used as a google tool to define the distances between each of the companies. As a final result, a representative model of a supply chain was obtained, as well as a methodology that allows the construction of lean supply chains regardless of the number of companies that comprise it. The effect of the variability in the delivery times between suppliers was incorporated into the simulation model, as well as an equation that calculates the pollution emissions of the vehicles that integrate the network that moves the products between the companies. With this work it is possible to represent networks of supply chains of real world companies, where the variability and contamination factor is included, to facilitate the decision making regarding the number of vehicles, inventory levels, quantities to be shipped, frequency in the shipments, etc. with the purpose of contaminating as little as possible and at the same time preventing interruptions in the supply chain using the least amount of resources possible.

In this paper, a method of direct spinning is proposed for direct spinning of heterogeneous spun wire-blown holes standard parts and the motherboard mounted on the spin board assemblies. The standardization of the spinneret hole was conducive to improving the machining accuracy and efficiency of the pores, and the spinneret holes could be replaced in time when a hole in the spinneret fails. Moreover; on the other hand, according to the needs of the process of spinning, the spinnerets with various cross-sections were combined and installed on the same motherboard for spinning, and the spinning obtained different bionic new functional products. Based on the results, a finite element model of the standard part of the spinneret hole was developed, and the spinnability of the combinable spinnable spinneret board was verified by simulating the melt flow in the spinneret channel through POLYFLOW software. Further, by the processing of the spinneret, the motherboard was installed into a combined spinneret, and the spinneret assembly was installed on the spinning machine for the experiments. Furthermore, the tow section was observed using a microscope, and the results showed the feasibility of the proposed method.

A rehabilitation technique for asphalt pavements with geosynthetic is the application of impregnated nonwoven geotextiles between deteriorated and new asphalt overlays. The performance investigation of impregnated geotextiles proves that they are enhancing in mechanical and hydraulic properties. Although, the installation process may cause severe impacts on these materials’ performance. During the installation, the geotextile suffers damage due to the traffic of high load vehicles, as compactors and pavers, and the friction with granular materials found under its layer or poured above it. This paper aims to investigate how the damage caused by granular materials on nonwoven geotextiles impregnated with different asphalt emulsions effect on their strength resistance and permittivity. From two types of nonwoven geotextiles: polypropylene and polyethylene terephthalate, the comparison uses geotextiles in three conditions: not impregnated, impregnated with asphalt emulsion of rapid setting, and impregnated with asphalt emulsion changed by an elastomeric polymer. Part of the samples followed the damage according to ISO 10722 procedure, placed between three different scenarios of granular materials, applying gravel, sand, and clay. After the damage process, the samples were submitted to mechanical and hydraulic properties evaluations.

In the development of the safety-critical systems, it is important to perform Failure Modes and Effects Analysis (FMEA) process to identify potential failures. However, traditional FMEA activities tend to be considered difficult and time-consuming tasks. To compensate for the difficulty of the FMEA task, various types of tools are used to increase the quality and the effectiveness of the FMEA reports. This paper explains an Automatic FMEA tool which integrates the Model-based Design (MBD), FMEA, and Simulated Fault Injection techniques in a single environment. The Automatic FMEA tool has the following advantages compared to the existing FMEA analysis tool. First, the Automatic FMEA tool automatically generates FMEA reports compared to the traditional spreadsheet-based FMEA tools. Second, the Automatic FMEA tool analyzes the causality between the failure modes and the failure effects by performing model-based fault injection simulation. In order to demonstrate the applicability of the Automatic FMEA, we used the electronic fuel injection system (EFI) Simulink model. The results of the Automatic FMEA were compared to that of the legacy FMEA.

Fibre reinforced concrete (FRC) has become an alternative for structural applications due its outstanding mechanical properties. The appearance of new types of fibres and the fibre cocktails that can be configured mixing them has created FRC that clearly exceed the minimum mechanical properties required in the standards. Consequently, in order to take full advantage of the contribution of the fibres in construction projects, it is of great interest to have constitutive models that simulate the behaviour of the materials. This study aimed to simulate the fracture behaviour of five types of FRC, three with steel hooked fibres, one with a combination of two types of steel fibres and one with a combination of polyolefin fibres and two types of steel fibres, by means of an inverse analysis based on the cohesive crack approach. The results of the numerical simulations defined the softening functions of each FRC formulation and have pointed out the synergies that are created through use of fibre cocktails. The information obtained might suppose a remarkable advance for designers using high-performance FRC in structural elements.

Unique analytical challenges arise when drivers, who face a route choice between a toll lane and a set of free lanes, have different values of time. The most complex situation is one in which multiple sub-populations of drivers exist, each with their own unique mean and coefficient of variation of value of time. This situation, when imbedded within a larger network cannot be tackled using existing planning models, and consequently is usually only approximated. This paper examines these different approximations, the resulting numerical solutions and the implications of these approximations on the estimate of the number of expected toll lane users. The paper also shows how this problem can be solved using a combined traffic assignment/simulation model. The first part of this paper develops an analytical formulation for solving the toll lane scenario using the “value of time” representations range from the simplest to the most complex. It is shown that one of the most critical issues is a determination of who the marginal users are of the toll lane, at each level of usage, as the perceived disutility of the last marginal toll lane user depends dynamically upon that driver’s value of time. Analytical formulations based on these different approximations are then solved numerically in the second part of the paper. These numerical solutions show that significant different lane use estimates result, depending upon the representation of value of time. Consequently, it is clear that solving this problem with the fewest approximations is both of theoretical and practical importance. The third part of the paper illustrates the solution to the toll lane problem, with each level of approximation, using a combined traffic assignment/simulation model. The simulated resulting estimates of the toll lane usage for each case matches both the relative and absolute trends found in analytical solutions. However, the solution using the assignment/simulation model is not only much faster and simpler to obtain, but is also scalable both in size and complexity. The additional complexities, that are associated with a less approximate representation of value of time, should therefore be incorporated in all future assessments of toll lane facilities, be they analyzed analytically or through simulation.

By 2020, over 100 countries expanded electric and plug-in hybrid electric vehicle (EV/PHEV) technologies, with global sales surpassing 7 million units. Governments are adopting cleaner vehicle technologies due to proven environmental and health implications of internal combustion engine vehicles (ICEVs), evidenced by the recent COP26 meeting. This article proposes an agent-based model of vehicle activity as a tool for quantifying energy consumption by simulating a fleet of EV/PHEVs within an urban street network at various spatio-temporal resolutions. Driver behaviour plays a significant role in fuel consumption, thus, simulating various levels of individual behaviour enhancing heterogeneity should provide more accurate results of potential energy demand in cities. The study found that 1) energy consumption is lowest when speed limit adherence increases (low variance in behaviour) and is highest when acceleration/deceleration patterns vary (high variance in behaviour) and 2) on average, for tested vehicles, EV/PHEVs were £116.33 cheaper to run than ICEVs across all experiment conditions. The difference in the average fuel costs (electricity and petrol) shrinks at the vehicle level as driver behaviour is less varied (more homogeneous). This research should allow policymakers to quantify the demand for energy and subsequent fuel costs in cities.

Turbulent flows over and within forest canopies have recently been modeled with success using Large Eddy Simulations (LES). Validation exercises against experimental data suggest that models can be applied with a high degree of confidence for many applications, mechanical and physiological plant/atmosphere interaction analysis, seed or pollen dispersal, wildfire spread and firebrand transport, or investigation of causes of eddy-covariance technique bias. Long distances required for shear-induced turbulence to equilibrate, result in the widespread use of cyclic boundary conditions in LES atmospheric boundary layer studies. Vegetation drag dissipates air momentum in the atmosphere, but equilibrium is often achieved through compensatory momentum source, supplied by macro-scale pressure gradient forcing. Unfortunately, both classical Ekman balance or simple spatially-constant pressure gradient techniques for implementing this forcing have major drawbacks in the context of cyclic boundary conditions for the applications listed above. Among them, it is difficult to specify aspects of the mean velocity profile such as a specific desired wind velocity and direction at a reference height. In the present paper, we propose a new technique for capturing the effects of a large-scale pressure gradient force (LSPGF) that can be used at stand scale and enables simulation of realistic and specifiable wind fields. Several variants of this LSPGF are developed and analyzed here and validated against experimental data. Although this LSPGF technique is developed in the context of HIGRAD/FIRETEC wildfire simulations, LSPGF can be used for any LES wind modeling application aimed at generating detailed stand-scale wind fields with resolved turbulence and shear profiles consistent with vegetation structure in the boundary layer.

Atomtronics is a relatively new subfield of atomic physics that aims to realize the device behavior of electronic components in ultracold atom-optical systems. The fact that these systems are coherent makes them particularly interesting since, in addition to current, one can impart quantum states onto the current carriers themselves or perhaps perform quantum computational operations on them. After reviewing the fundamental ideas of this subfield, we report on the theoretical and experimental progress made towards developing externally-driven and closed loop devices. The functionality and potential applications for these atom analogs to electronic and spintronic systems is also discussed.

Studies on the detection of layers with elevated black carbon aerosol (BC) concentrations and the formation conditions of these layers help understand the vertical distribution of BC concentrations, which will provide a basis for the assessment of climate effects and early BC pollution warnings. By using the Weather Research and Forecasting with Chemistry (WRF-Chem) numerical model, we performed a numerical simulation analysis on the authenticity of strong elevated BC concentration layers that were detected by an aircraft in the mixing layer over Harbin, China, which is a high-emission area, on a clear sunny afternoon in the early heating period of 2016. We then discuss possible problems and solutions when non-vertical paths are used to detect the vertical distribution of BC concentrations. Finally, we discuss the favorable conditions for the formation of elevated BC concentration layers by weak vertical flow. The results show that the horizontal variability of BC concentration in the mixing layer in the observation area in Harbin was sufficiently large during the measurement. This produced a false elevated layer, as detected by the aircraft during one round of spiral flight in the mixing layer. The root mean square of the horizontal distribution of BC concentration did not change with height in the mixing layer during the daytime, but it decreased with the thickness of the mixing layer and was higher in the mixing layer than in the free atmosphere. Therefore, the thinner the mixing layer, in which the vertical distribution of the BC concentration is detected in an inclined path, the stronger interference of the horizontal variability on the detected results. When a spiral flight detection path is used, the aircraft should fly at least two rounds in the mixing layer. In the daytime, due to strong turbulence in the mixing layer, weak vertical uplift is not favorable for the occurrence of elevated BC concentration layers in the mixing layer. In the nighttime, if weak vertical uplift is well matched with the BC concentration or its vertical gradient, elevated BC concentration layers can be formed in the atmosphere. Compared with upper layers far from the ground, nighttime elevated layers are easier to form in lower layers near the ground because high BC concentrations or large vertical gradients are more likely to occur in the lower layers. Both cases facilitate the occurrence of large vertical upward transport rates of BC.

Mixing is considered as a critical process parameter (CPP) during process development due to its significant influence on reaction selectivity and process safety. Nevertheless, mixing issues are difficult to identify and solve owing to their complexity and dependence on knowledge of kinetics and hydrodynamics. In this paper, we proposed an optimization methodology using Computational Fluid Dynamics (CFD) based compartmental modelling to improve mixing and reaction selectivity. More importantly, we have demonstrated that through the implementation of surrogate-based optimization, the proposed methodology can be used as a computationally non-intensive way for rapid process development of reaction unit operations. For illustration purpose, reaction selectivity of a process with Bourne competitive reaction network is discussed. Results demonstrate that we can improve reaction selectivity by dynamically controlling rates and locations of feeding in the reactor. The proposed methodology incorporates mechanistic understanding of the reaction kinetics together with an efficient optimization algorithm to determine the optimal process operation and thus can serve as a tool for quality-by-design (QbD) during product development stage.

One of essential procedure nowadays to analyze a dynamic process in Science and Engineering is Computational modeling. Most of dynamic processes are distributed parameter systems, i.e., systems with state variables depend on the number of independent variables (such as space and time) which are expressed by a set of Partial Differential Equations (PDEs). Lateral method of lines is a method which used for solving PDEs numerically by solving a set of boundary value problems sequentially. The aim is to report the development of PDE toolbox based on SCILAB. This paper provides users with a method that is very easy to understand in the applications related to dynamic process. The method uses a SCILAB template to develop numerical simulations in the new field. In this paper, a model of tropical fruit heat treatment for decimating insect is presented. The illustration will be given to show how the lateral method of line template works to solve the problem.

This work analyzes the severity and risk associated with Automatic Dependent Surveillance-Broadcast (ADS-B) message drop out in Detect and Avoid (DAA) function of Unmanned Aircraft System (UAS). Performance assessment of the Universal Access Transceiver (UAT) ADS-B message implies that in some cases ADS-B fails to update within a specified update interval, which is referred to as drop out in this work. ADS-B is a fundamental surveillance sensor for both class 1 and class 2 DAA systems. Message loss or drop out has been found as one of the common limitations of the ADS-B system. The key feature of this study is incorporating the update rate of real ADS-B data transmitted from the manned aircraft. The data were received from the Grand Forks International Airport, North Dakota. Monte Carlo method has been adopted to resolve encounter scenarios in the presence of drop out. The change in the alert triggered by the UAS DAA in the presence of ADS-B drop out has been investigated. Furthermore, the risk matrices are created to quantify the associated risk with drop out affected alerts. Simulation results depict that both the duration of drop out and DAA look-ahead time affect the alert-triggering function of UAS. With a small look- ahead window and longer duration of drop out, the number of warning alerts increases. Also, alerts are affected more during an overtaking encounter than that of a head-to-head encounter. A system-level analysis is also carried out to recognize the potential reasons behind the ADS-B drop out.

At present, the drilling rig for deep seabed shallow strata is widely used in the exploration of ocean cobalt-rich crust resources and other fields, which not only can obtain solid core samples at a specific station, but the operation process is relatively safe. This paper mainly presents the structure and mechanism of mobile drilling rig in acquiring the seafloor cores (up to 1.5 m long). Based on the function of the AMESim software, the hydraulic propulsion system model of mobile drilling rig is established, which is the basis and core part of the mobile drilling rig. Moreover, the control methods of closed-loop and PID are respectively used to control the hydraulic propulsion system for simulation analysis. Through the comparison of simulation results, it is found that the PID control method is more convincing in verifying the design rationality of hydraulic propulsion system. In the simulation of the PID-controlled hydraulic propulsion system, the co-simulation technology of AMESim and Matlab/Simulink not only establishes the hydraulic model and control model, but also determines the relevant simulation parameters, which is helpful to improve the system simulation efficiency. In its verification deployment in the South China Sea, the mobile drilling rig has been operated for many times at different depths, and some cores have been successfully obtained. Furthermore, the mobile drilling rig has been used during the 55th Voyage of China Oceanic Scientific Expedition supported by China Ocean Mineral Resources R&D Association. Several sites were explored and a large number of cobalt-rich crust cores were obtained. The powerful theory and sea trails are provided to support for the further research on survey of the abyssal resource.

A long-term forecast study on the electricity demand of Taoussa of Mali is conducted in this paper, with various scenarios of socioeconomic and technological conditions. The analysis tool, which is applied in scenarios simulation, is the Model for Analysis of Energy Demand from the International Atomic Energy Agency. The analysis results are annual electricity demand and peak load forecast for the electrification from the period 2020 to 2035. During the planning period, the analysis results show that the electricity demand will increase to 49.40 MW (332.57 GWh) for the low scenario (LS), 66.46 MW (472.61 GWh) for the reference scenario (RS), and 89.47 MW (635 GWh) for the high scenario (HS). In addition, the total electricity demand increased at an average rate of 8.13% in the LS, 10.31% in the RS and 12.56% in the HS in all sectors. The electricity peak demand is expected to grow at 7.92%, 10.53% and 12.91% corresponding to the three scenarios; in this case, the system peak demand in 2035 will increase to 64.88 MW for the LS, 92.2 MW for the RS and 126.22 MW, the days of peak load are between 17th -23rd in May. The Industry sector will be the biggest electricity consumer of Taoussa area.

This article addresses the generic dynamic decision problem of how to achieve sustained market growth by increasing two interdependent organizational resources needed (1) to increase and (2) to sustain demand. The speed and costs of increasing each resource are different. Failure to account for this difference has been reported to lead to policies that drive a quick increase of demand followed by decline. Three generic policies derived from the literature have been implemented in a system dynamics model. Simulation shows that all three policies can generate sustained exponential growth but differ in performance. These results suggest that even policies which risk generating overshoot and collapse can avoid it. This poses two questions for further research: (1) what is the reasoning of human decision-makers when choosing between these policies and (2) how can the important but easily overlooked features of such decision situations be made sufficiently salient to be accounted for?

The monkeypox virus (MPXV) has become a major threat due to the increasing global caseload and the ongoing multi-country outbreak in non-endemic territories. Due to limited research in this avenue and the lack of intervention strategies, the present study was aimed to virtually screen bioactive phytochemicals against envelope proteins of MPXV via rigorous computational approaches. Molecular docking and molecular dynamic (MD) simulations were used to investigate the binding affinity of 12 phytochemicals against three envelope proteins of MPXV, viz., D13, A26, and H3. Silibinin, oleanolic acid, and ursolic acid were computationally identified as potential phytochemicals that showed strong binding affinity towards all the tested structural proteins of MPXV through molecular docking. The stability of the docked complexes was also confirmed by MD simulations. ADME analysis also computationally confirmed the drug-like properties of the phytochemicals, thereby asserting their suitability for consumption. Hence, this study envisions the candidature of bioactive phytochemicals as promising inhibitors against the MPXV, serving as template molecules that could further be experimentally evaluated for their efficacy against monkeypox.

The beneficial effects of solar radiation on human health are well documented. One necessary mechanism triggers the production of vitamin D whose insufficiency has been linked to a variety of disorders like diabetes, hypertension and more recently amyloidosis and Alzheimer disease. However, there are few architectural designs capable on ensuring adequate provision of solar radiation inside buildings. Conventional fenestration is not sufficient to provide for significant doses of sunlight even to prevent seasonal affective disorder (SAD). In this paper we discuss the effect of new design alternatives for skylights, especially in the refurbishment of obsolete facilities. After such complex retrofit is executed, we have analyzed the performance of a building in warm and sunny climates as is the case of southern Spain. It has been considered as a priority the study of the factors that relate sunlight and energy, as well as, to a certain extent, other aspects like ventilation and insulation. Many architectural designs are presented as correct if the thermal requirements alone are met, even at the risk of later energy waste in lighting devices and visual or physical discomfort. On the other hand, large glazed areas allow more daylight into a space, but they may also allow excessive heat gains or losses which increase the air-conditioning cooling or heating load. To avoid these problems, we have considered the combined effect of daylight and energy from the beginning of the skylight design-process. A daylighting software based on configuration factors that we have apply in former researches to study the problems of direct sun over architectural structures have been used. This question cannot be treated adequately with conventional programs for overcast skies. The skylights have already been constructed and on-site measurements in the offices have been taken to complement the computer simulations data. The results show that it is possible to achieve energy saving and high radiation levels in winter without increasing heat loads during the summer. All this is considered beneficial to improve the condition of users with cognitive diseases as Alzheimer’s disease by virtue of adapted spaces.

This study has developed a Matlab application for simulating statistical models project (SMp) probabilistic distributions that are similar to binomial and Poisson, which were created by mathematical procedures. The simulated distributions are graphically compared with these popular distributions. The application allows to obtain many probabilistic distributions, and shows the trend (τ ) for n trials with success probability p, i.e. the maximum probability as τ=np. While the Poisson distribution PD(x;µ) is a unique probabilistic distribution, where PD=0 in x=+∞, the application simulates many SMp(x;µ,Xmax) distributions, where µ is the Poisson parameter and value of x with generally the maximum probability, and Xmax is the upper limit of x with SMp(x;µ,Xmax) ≥ 0 and limit of the stochastic region of a random discrete variable. It is shown that by simulation via, one can get many and better probabilistic distributions than by mathematical one.

In the presented paper, a comprehensive study will be done on shape factor analysis of MoS2-GO in H2O-C2H6O2 based hybrid nanoliquids associated with effect and influence of transverse magnetic field and thermal radiation. The effect of variation in different parameters and nanoliquids shapes under temperature and velocity distribution is explored and also non-linear thermal radiation will be analyzed. Algorithms are introduced in proportion to mathematical modeling based on their numerical results and comparative curves for further explanation. In addition, it will be done research for influence and effect of new significant parameters emerged to the model to do sensitivity analysis and also their output results are demonstrated, examined and compared together by presenting graphs and tables. Based on detailed discussions, authentication of attained results designates the high accuracy of applied methods deployed to solve presented model in the paper. Our results satisfy that our used approach is accurate, highly reliable and also effective. All mentioned steps will be described throughout the literature.

To improve the effect of multi-point stretch forming of sheet metal, it is proposed in this paper to replace fixed ball head with swinging ball head. According to the multi-point dies with different arrangements, this research establishes the finite element models of the following stretch forming, i.e. fixed ball heads with conventional arrangement, swinging ball heads with conventional arrangement, swinging ball heads with declining staggered arrangement, and swinging ball heads with parallel staggered arrangement and then numerical simulation is performed. The simulation results show that by replacing fixed ball head with swinging ball head, the surface indentation of the formed part was effectively suppressed, the stress and tension strain distribution of the formed part was improved and the forming quality was improved; that the thickness of the elastic pad was reduced, the springback was reduced and the forming accuracy was improved; and that when the ball head was applied to multi-point die with staggered arrangement, better forming result was achieved, where the best forming result was achieved in combining the swinging ball heads with the multi-point die with parallel staggered arrangement. The forming experiments were carried out, and the experimental results were consistent with the trend of numerical simulation results, which verified the correctness of the numerical simulation.

The growth of solid particles during liquid phase sintering was modeled by the Cellular Automata method. The binary phase diagram and Fickian approach for the diffusion process were applied to simulate the chemical composition variation in liquid and solid phases during sintering. The Oswald-Ripening effect was considered during the dissolution of the solid phase in the liquid phase. It is used to define the probability of solid-phase dissolution by the liquid phase and develop the model to simulate the alloy with solid solubility. So, the microstructure could be modeled in the liquid phase sintering process.

Ubiquitin-specific protease 14 (USP14) is a member of the Deubiquitinating enzymes (DUBs) involved in disrupting the regulation of the ubiquitin-proteasome system, responsible for the degradation of impaired and misfolded proteins which is an essential mechanism in eukaryotic cells. The involvement of USP14 in cancer progression and neurodegenerative disorders has been reported. Thereof USP14 is a prime therapeutic target; hence, designing efficacious inhibitors of USP14 is central in curbing these conditions. Herein, we relied on structural bioinformatics methods incorporating molecular docking, Molecular Mechanics Generalized Born Surface Area (MM-GBSA), Molecular dynamics simulation (MD simulation) and ADME to identify potential allosteric USP14 inhibitors. A library of over 733 compounds from the PubChem repository with >90% match to the IU1 chemical structure was screened in a multi-step framework to attain prospective drug-like inhibitors. Two potential lead compounds (CID 43013232 and CID 112370349) were shown to record better binding affinity compared to IU1, but with subtle difference to IU1-47, a 10-fold potent compound when compared to IU1. The stability of the lead molecules complexed with USP14 was studied via MD simulations. The molecules were found to be stable within the binding site throughout the 50ns simulation time. Moreover, the protein-ligand interactions across the simulation run time suggest Phe331, Tyr476, and Gln197 as crucial residues for USP14 inhibition. Furthermore, in silico pharmacological evaluation revealed the lead compounds as pharmacological sound molecules. Overall, the methods deployed in this study revealed two novel candidates that may show selective inhibitory activity against USP14, which could be exploited to produce potent and harmless USP14 inhibitors.