Search results for: molecular dynamics simulation.

Authors: Richa Mardianingrum, Srie R. N. Endah

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In this research, we have designed four isoniazid derivatives i.e., isonicotinohydrazide (1-isonicotinoyl semicarbazide, 1-thiosemi isonicotinoyl carbazide, N '-(1,3-dimethyl-1 h-pyrazole-5-carbonyl) isonicotino hydrazide, and N '-(1,2,3- 4-thiadiazole-carbonyl) isonicotinohydrazide. The docking and molecular dynamic have performed to them in order to study its interaction with Mycobacterium tuberculosis Enoyl-Acyl Carrier Protein Reductase (InhA). Based on this research, all of the compounds were predicted to have a stable interaction with Mycobacterium tuberculosis Enoyl-Acyl Carrier Protein Reductase (INHA) receptor, so they could be used as an anti-tuberculosis drug candidate.

Keywords: anti-tuberculosis, docking, Inhibin alpha subunit, InhA, inhibition, synthesis, isonicotinohydrazide

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Authors: Khabat Barkhordari

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Hepatitis delta virus (HDV) is a RNA virus that needs the function of hepatitis B virus (HBV) for its propagation and assembly. Infection by HDV can occur spontaneously with HBV infection and cause acute hepatitis or develop as secondary infection in HBV suffering patients. Based on genome sequence analysis, HDV has several genotypes which show broad geographic and diverse clinical features. The aim of current study is determine the molecular epidemiology of hepatitis delta virus genotype in patients with positive HBsAg among different ethnic groups of Iran. This systematic review study reviews the results of different studies which examined 2000 Iranian patients with HBV infection from 2010 to 2015. Among 2000 patients in this study, 16.75 % were containing anti-HDV antibody and HDV RNA was found in just 1.75% cases. All of positive cases also have genotype I.

Keywords: HDV, genotype, epidemiology, distribution

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Authors: Tahani H. Alluhaybi, Leila Mejrissi

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In the present theoretical study, we investigated adiabatically the electronic structure of the (BaNa)+ by the use of the ab initio calculation. We optimized a large atomic GTO basis set for Na and Ba atoms. The (BaNa)+ molecular ion is considered a two-electron thank to a non-empirical pseudo-potentials approach applied to Ba and Na cores with the Core Polarization Potentials operator (CPP). Then, we performed the Full Configuration Interaction (FCI) method. Accordingly, we calculated the adiabatic Potential Energy Curves (PECs) and their spectroscopic constants (well depth De, transition energies Te, the equilibrium distances Re, vibrational constant ⍵e, and anharmonic constant ⍵exe) for 10 electronic states in Σ+ symmetry. Then we determined the vibrational level energies and their spacing, and the electric Permanent Dipole Moments (PDM).

Keywords: Ab initio, dipole moment, non-empirical pseudo-potential, potential energy curves, spectroscopic constants, vibrational energy

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Authors: Kais Siala, Mohamed Kharrat, Mohamed Abid

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Exposure therapies encourage patients to gradually begin facing their painful memories of the trauma in order to reduce fear and anxiety. In this context, virtual reality techniques are widely used for treatment of different kinds of phobia. The particular case of fear of death phobia (thanataphobia) is addressed in this paper. For this purpose, we propose to make a simulation of Near Death Experience (NDE) using augmented reality techniques. We propose in particular to simulate the Out-of-Body experience (OBE) which is the first step of a Near-Death-Experience (NDE). In this paper, we present technical aspects of this simulation as well as short-term impact in terms of physiological measures. The non-linear Poincéré plot is used to describe the difference in Heart Rate Variability between In-Body and Out-Of-Body conditions.

Keywords: Out-of-Body simulation, physiological measure, augmented reality, phobia psychotherapy, HRV, Poincaré plot

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Authors: Anamika Paul, Sudipto Sarkar

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The flow behaviour of non-Newtonian fluid is quite complicated, although both the pseudoplastic (n < 1, n being the power index) and dilatant (n > 1) fluids under this category are used immensely in chemical and process industries. A limited research work is carried out for flow over a bluff body in non-Newtonian flow environment. In the present numerical simulation we control the vortices of a square cylinder by placing an upstream vertical splitter plate for pseudoplastic (n=0.8), Newtonian (n=1) and dilatant (n=1.2) fluids. The position of the upstream plate is also varied to calculate the critical distance between the plate and cylinder, below which the cylinder vortex shedding suppresses. Here the Reynolds number is considered as Re = 150 (Re = U∞a/ν, where U∞ is the free-stream velocity of the flow, a is the side of the cylinder and ν is the maximum value of kinematic viscosity of the fluid), which comes under laminar periodic vortex shedding regime. The vertical plate is having a dimension of 0.5a × 0.05a and it is placed at the cylinder centre-line. Gambit 2.2.30 is used to construct the flow domain and to impose the boundary conditions. In detail, we imposed velocity inlet (u = U∞), pressure outlet (Neumann condition), symmetry (free-slip boundary condition) at upper and lower domain. Wall boundary condition (u = v = 0) is considered both on the cylinder and the splitter plate surfaces. The unsteady 2-D Navier Stokes equations in fully conservative form are then discretized in second-order spatial and first-order temporal form. These discretized equations are then solved by Ansys Fluent 14.5 implementing SIMPLE algorithm written in finite volume method. Here, fine meshing is used surrounding the plate and cylinder. Away from the cylinder, the grids are slowly stretched out in all directions. To get an account of mesh quality, a total of 297 × 208 grid points are used for G/a = 3 (G being the gap between the plate and cylinder) in the streamwise and flow-normal directions respectively after a grid independent study. The computed mean flow quantities obtained from Newtonian flow are agreed well with the available literatures. The results are depicted with the help of instantaneous and time-averaged flow fields. Qualitative and quantitative noteworthy differences are obtained in the flow field with the changes in rheology of fluid. Also, aerodynamic forces and vortex shedding frequencies differ with the gap-ratio and power index of the fluid. We can conclude from the present simulation that fluent is capable to capture the vortex dynamics of unsteady laminar flow regime even in the non-Newtonian flow environment.

Keywords: CFD, critical gap-ratio, splitter plate, wake-wake interactions, dilatant, pseudoplastic

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Authors: S. Yunus, A. Suratman, N. Mohamad Nor, M. Othman

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This paper presents the measurement and simulation results by Finite Element Method (FEM) for earth resistance (R_DC) for interconnected vertical ground rod configurations. The soil resistivity was measured using the Wenner four-pin Method, and R_DC was measured using the Fall of Potential (FOP) method, as outlined in the standard. Genetic Algorithm (GA) is employed to interpret the soil resistivity to that of a 2-layer soil model. The same soil resistivity data that were obtained by Wenner four-pin method were used in FEM for simulation. This paper compares the results of R_DC obtained by FEM simulation with the real measurement at field site. A good agreement was seen for R_DC obtained by measurements and FEM. This shows that FEM is a reliable software to be used for design of earthing systems. It is also found that the parallel rod system has a better performance compared to a similar setup using a grid layout.

Keywords: earthing system, earth electrodes, finite element method, genetic algorithm, earth resistances

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Authors: Awad Khireldin, Colin Law

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Runways are the major infrastructure of airports around the world. Efficient operations of runways are key to ensure that airports are running smoothly with minimal delays. There are many factors that affect the efficiency of runway operations, such as the aircraft wake separation, runways system configuration, the fleet mix, and the runways separation distance. This paper aims to address how to maximize runway operations using a Discrete Event Simulation model. A case study of Cairo International Airport (CIA) is developed to maximize the utilizing of three parallel runways using a simulation model. Different scenarios have been designed where every runway could be assigned for arrival, departure, or mixed operations. A benchmarking study was also included to compare the actual to the proposed results to spot the potential improvements. The simulation model shows that there is a significant difference in utilization and delays between the actual and the proposed ones, there are several recommendations that can be provided to airport management, in the short and long term, to increase the efficiency and to reduce the delays. By including the recommendation with different operations scenarios, such as upgrading the airport slot Coordination from Level 1 to Level 2 in the short term. In the long run, discuss the possibilities to increase the International Air Transport association (IATA) slot coordination to Level 3 as more flights are expected to be handled by the airport. Technological advancements such as radar in the approach full airside simulation model could improve the airport performance where the airport is recommended to review the standard operations procedures with the appropriate authorities. Also, the airport can adopt a future operational plan to accommodate the forecasted additional traffic density in case of adding a fourth terminal building to increase the airport capacity.

Keywords: airport performance, runway, discrete event simulation, capacity, airside

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Authors: Do Chi Thanh, Dang Ngoc Huy

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Nowadays, there are more and more variable speed drive systems in small-scale and large-scale applications such as the electric vehicle industry, household appliances, medical equipment, and other industrial fields led to the development of BLDC (Brushless DC) motors. BLDC drive has many advantages, such as higher efficiency, better speed torque characteristics, high power density, and low maintenance cost compared to other conventional motors. Most BLDC motors use a proportional-integral (PI) controller and a pulse width modulation (PWM) scheme for speed control. This article describes the simulation model of BLDC motor drive control with the help of MATLAB - SIMULINK simulation software. The built simulation model includes a BLDC motor dynamic block, Hall sensor signal generation block, inverter converter block, and PI controller.

Keywords: brushless DC motor, BLDC, six-step inverter, PI speed

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Authors: M. Nazim, S. Ameen, H. K. Seo, H. S. Shin

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Energy is the basis of life and strong attention has been growing for the cost-effective energy production. Recently, solution-processed small molecule organic solar cells (SMOSCs) have grown much attention due to the wages such as well-defined molecular structures, definite molecular weight, easy synthesis and easy purification techniques. In particular, the size of donor (D) and acceptor (A) unit is a crucial factor for the exciton-diffusion towards D-A interface and then charge-separation for the effective charge-transport to the electrodes. Furan-bridged materials are more electron-rich, high fluorescence, with better molecular-packing, and greater rigidity and greater solubility than their thiophene-counterparts In this work, a furan-bridged thiazolo[5,4-d]thiazole based organic small molecule (RFTzR) was formulated and applied for BHJ organic solar cells (OSCs). The introduction of furan spacer with two terminal alkyl units improved its absorption and solubility in the common organic solvents, significantly. RFTzR exhibited a HOMO and LUMO energy levels of -5.36 eV and -3.14 eV, respectively. The fabricated solar cell devices of RFTzR (donor) with PC60BM (acceptor) as photoactive materials showed high performance of 2.72% (RFTzR:PC60BM, 2:1, w/w) ratio with open-circuit voltage of 0.756 V and high photocurrent density of 10.13 mA/cm².

Keywords: chromophore, organic solar cells, photoactive materials, small molecule

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Authors: Josef Novák, Alena Kohoutková, Vladimír Křístek, Jan Vodička

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Numerical analysis software belong to the main tools for simulating the real behavior of various concrete structures and elements. In comparison with experimental tests, they offer an affordable way to study the mechanical behavior of structures under various conditions. The contribution deals with a precast element of an innovative airfield pavement system which is being developed within an ongoing scientific project. The proposed system consists a two-layer surface course of precast concrete panels positioned on a two-layer base of fiber-reinforced concrete with recycled aggregate. As the panels are supposed to be installed directly on the hardened base course, imperfections at the interface between the base course and surface course are expected. Considering such circumstances, three various behavior patterns could be established and considered when designing the precast element. Enormous costs of full-scale experiments force to simulate the behavior of the element in a numerical analysis software using finite element method. The simulation was conducted on a nonlinear model in order to obtain such results which could fully compensate results from the experiments. First, several loading schemes were considered with the aim to observe the critical one which was used for the simulation later on. The main objective of the simulation was to optimize reinforcement of the element subject to quasi-static loading from airplanes. When running the simulation several parameters were considered. Namely, it concerns geometrical imperfections, manufacturing imperfections, stress state in reinforcement, stress state in concrete and crack width. The numerical simulation revealed that the precast element should be heavily reinforced to fulfill all the demands assumed. The main cause of using high amount of reinforcement is the size of the imperfections which could occur at real structure. Improving manufacturing quality, the installation of the precast panels on a fresh base course or using a bedding layer underneath the surface course belong to the main steps how to reduce the size of imperfections and consequently lower the consumption of reinforcement.

Keywords: nonlinear analysis, numerical simulation, precast concrete, pavement

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Authors: Rewati Raman, Uttam K. Roy

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One of the main adversaries of city planning in present times is the ever-expanding problem of urbanization and the antagonistic issues accompanying it. The prevalent challenges in urbanization such as population growth, urban sprawl, poverty, inequality, pollution, congestion, etc. call for reforms in the urban fabric as well as in planning theory and practice. One of the various paradigms of city planning, land use planning, has been the major instruments for spatial planning of cities and regions in India. Zoning regulation based land use planning in the form of land use and development control plans (LUDCP) and development control regulations (DCR) have been considered mainstream guiding principles in land use planning for decades. In spite of many advantages of such zoning based regulations, over a period of time, it has been critiqued by scholars for its own limitations of isolation and lack of vitality, inconvenience in business in terms of proximity to residence and low operating cost, unsuitable environment for small investments, higher travel distance for facilities, amenities and thereby higher expenditure, safety issues etc. Mixed land use has been advocated as a tool to avoid such limitations in city planning by researchers. In addition, mixed land use can offer many advantages like housing variety and density, the creation of an economic blend of compatible land use, compact development, stronger neighborhood character, walkability, and generation of jobs, etc. Alternatively, the mixed land use beyond a suitable balance of use can also bring disadvantages like traffic congestion, encroachments, very high-density housing leading to a slum like condition, parking spill out, non-residential uses operating on residential premises paying less tax, chaos hampering residential privacy, pressure on existing infrastructure facilities, etc. This research aims at studying and outlining the various challenges and potentials of mixed land use zoning, through modeling tools, as a competent instrument for city planning in lieu of the present urban scenario. The methodology of research adopted in this paper involves the study of a mixed land use neighborhood in India, identification of indicators and parameters related to its extent and spatial pattern and the subsequent use of system dynamics as a modeling tool for simulation. The findings from this analysis helped in identifying the various advantages and challenges associated with the dynamic nature of a mixed use urban settlement. The results also confirmed the hypothesis that mixed use neighborhoods are catalysts for employment generation, socioeconomic gains while improving vibrancy, health, safety, and security. It is also seen that certain challenges related to chaos, lack of privacy and pollution prevail in mixed use neighborhoods, which can be mitigated by varying the percentage of mixing as per need, ensuring compatibility of adjoining use, institutional interventions in the form of policies, neighborhood micro-climatic interventions, etc. Therefore this paper gives a consolidated and holistic framework and quantified outcome pertaining to the extent and spatial pattern of mixed land use that should be adopted to ensure sustainable urban planning.

Keywords: mixed land use, sustainable development, system dynamics analysis, urban dynamics modelling

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Authors: Anil Kumar Pandey

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Power plane noise is the most significant source of signal integrity (SI) issues in a high-speed digital design. In this paper, power integrity (PI) analysis of multiple power planes in a power delivery system of a 12-layer high-speed FPGA board is presented. All 10 power planes of HSD board are analyzed separately by using 3D Electromagnetic based PI solver, then the transient simulation is performed on combined PI data of all planes along with voltage regulator modules (VRMs) and 70 current drawing chips to get the board level power noise coupling on different high-speed signals. De-coupling capacitors are placed between power planes and ground to reduce power noise coupling with signals.

Keywords: power integrity, power-aware signal integrity analysis, electromagnetic simulation, channel simulation

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Authors: Leila Khosravi

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A major part of the drinking water in North West of Iran is supplied from Mahabad reservoir 80 km northwest of Mahabad. This reservoir collects water from 750 km-catchment which is undergoing accelerated changes due to deforestation and urbanization. The main objective of this study is to develop a catchment modeling platform which translates ongoing land-use changes, soil data, precipitation and evaporation into surface runoff of the river discharging into the reservoir: Soil and Water Assessment Tool, SWAT, model along with hydro -meteorological records of 1997–2011. A variety of statistical indices were used to evaluate the simulation results for both calibration and validation periods; among them, the robust Nash–Sutcliffe coefficients were found to be 0.52 and 0.62 in the calibration and validation periods, respectively. This project has developed a reliable modeling platform with the benchmark land physical conditions of the Mahabad dam basin.

Keywords: simulation, surface runoff, Mahabad dam, SWAT model

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Authors: Joseph Bostick

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A method of decreasing the heating load of HVAC systems in a single-dwelling model of a multifamily building, by controlling movable insulation through the optimization of flux, time, surface incident solar radiation, and temperature thresholds. Simulations are completed using a co-simulation between EnergyPlus and MATLAB as an optimization tool to find optimal control thresholds. Optimization of the control thresholds leads to a significant decrease in total heating energy expenditure.

Keywords: energy plus, MATLAB, simulation, energy efficiency

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Authors: Omid Adibi, Nategheh Najafpour, Bijan Farhanieh, Hossein Afshin

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Gas release from the pipelines is one of the main factors in the gas industry accidents. Released gas ejects from the pipeline as a free jet and in the growth process, the fuel gets mixed with the ambient air. Accordingly, an accidental spark will release the chemical energy of the mixture with an explosion. Gas explosion damages the equipment and endangers the life of staffs. So due to importance of safety in gas industries, prevision of accident can reduce the number of the casualties. In this paper, natural gas leakages from the low pressure pipelines are studied in two steps: 1) the simulation of mixing process and identification of flammable zones and 2) the simulation of wind effects on the mixing process. The numerical simulations were performed by using the finite volume method and the pressure-based algorithm. Also, for the grid generation the structured method was used. The results show that, in just 6.4 s after accident, released natural gas could penetrate to 40 m in vertical and 20 m in horizontal direction. Moreover, the results show that the wind speed is a key factor in dispersion process. In fact, the wind transports the flammable zones into the downstream. Hence, to improve the safety of the people and human property, it is preferable to construct gas facilities and buildings in the opposite side of prevailing wind direction.

Keywords: flammable zones, gas pipelines, numerical simulation, wind effects

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Authors: Hadi Ardiny, Amir Mohammad Beigzadeh

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Through the utilization of a combination of various sensors and data fusion methods, the detection of potential nuclear threats can be significantly enhanced by extracting more information from different data. In this research, an experimental and modeling approach was employed to track a radioactive source by combining a surveillance camera and a radiation detector (NaI). To run this experiment, three mobile robots were utilized, with one of them equipped with a radioactive source. An algorithm was developed in identifying the contaminated robot through correlation between camera images and camera data. The computer vision method extracts the movements of all robots in the XY plane coordinate system, and the detector system records the gamma-ray count. The position of the robots and the corresponding count of the moving source were modeled using the MCNPX simulation code while considering the experimental geometry. The results demonstrated a high level of accuracy in finding and locating the target in both the simulation model and experimental measurement. The modeling techniques prove to be valuable in designing different scenarios and intelligent systems before initiating any experiments.

Keywords: nuclear threats, radiation detector, MCNPX simulation, modeling techniques, intelligent systems

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Authors: S. Kadiyala, M. Berzins, D. Juba, W. Keyrouz

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This paper describes the Material Point Method (MPM) for simulating a single-track laser melting process on an IN718 solid plate. MPM, known for simulating challenging multiphysics problems, is used to model the intricate thermal, mechanical, and fluid interactions during the laser sintering process. This study analyzes the formation of single tracks, exploring the impact of varying laser parameters such as speed, power, and spot diameter on the melt pool and track formation. The focus is on MPM’s ability to accurately simulate and capture the transient thermo-mechanical and phase change phenomena, which are critical in predicting the cooling rates before and after solidification of the laser track and the final melt pool geometry. The simulation results are rigorously compared with experimental data (AMB2022 benchmarks), demonstrating the effectiveness of MPM in replicating the physical processes in laser sintering. This research highlights the potential of MPM in advancing the understanding and simulation of melt pool physics in metal additive manufacturing, paving the way for optimized process parameters and improved material performance.

Keywords: dditive manufacturing simulation, material point method, phase change, melt pool physics

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Authors: Sujoy Anirudha Das, Albert Thomas

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Building sector is a major consumer of energy globally, and it has corresponding effects to the environment with respect to the carbon emissions. Given the fact that India is expected to add 40-billion square meter of new buildings till 2050, we need frameworks that help in reducing the overall energy consumption in the building sector. Even though several simulation-based frameworks that help in analyzing the building energy consumption are developed globally, in the Indian context, to the best of our knowledge, there is a lack of a comprehensive, yet user-friendly framework to simulate and optimize the effects of various energy influencing factors, specifically for Indian buildings. Therefore, this study is aimed at developing a simulation-based optimization framework to model the energy interactions in different types of Indian buildings by considering the dynamic nature of various energy influencing factors. This comprehensive framework can be used by various building stakeholders to test the energy effects of different factors such as, but not limited to, the various building materials, the orientation, the weather fluctuations, occupancy changes and the type of the building (e.g., office, residential). The results from the case study involving several building types would help us in gaining insights to build new energy-efficient buildings as well as retrofit the existing structures in a more convenient way to consume less energy, exclusively for an Indian scenario.

Keywords: building energy consumption, building energy simulations, energy efficient buildings, optimization framework

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Authors: N. Massoum, A. Guen. Bouazza, B. Bouazza, A. El Ouchdi

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The progress of industry integrated circuits in recent years has been pushed by continuous miniaturization of transistors. With the reduction of dimensions of components at 0.1 micron and below, new physical effects come into play as the standard simulators of two dimensions (2D) do not consider. In fact the third dimension comes into play because the transverse and longitudinal dimensions of the components are of the same order of magnitude. To describe the operation of such components with greater fidelity, we must refine simulation tools and adapted to take into account these phenomena. After an analytical study of the static characteristics of the component, according to the different operating modes, a numerical simulation is performed of field-effect transistor with submicron gate MESFET GaInP. The influence of the dimensions of the gate length is studied. The results are used to determine the optimal geometric and physical parameters of the component for their specific applications and uses.

Keywords: Monte Carlo simulation, transient electron transport, MESFET device, GaInP

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Authors: Mohamed Abdel-Monem, Gamal Sowilam, Omar Hegazy

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This paper presents a technical assessment of an electric vehicle with two independent rear-wheel motor and an improved traction control system. The electric differential and the control strategy have been implemented to assure that in a straight trajectory, the two rear-wheels run exactly at the same speed, considering the same/different road conditions under the left and right side of the wheels. In case of turning to right/left, the difference between the two rear-wheels speeds assures a vehicle trajectory without sliding, thanks to a harmony between the electric differential and the control strategy. The present article demonstrates a complete model and analysis of a traction control system, considering four different traction scenarios, for two independent rear-wheels motors for electric vehicles. Furthermore, the vehicle model, including wheel dynamics, load forces, electric differential, and control strategy, is designed and verified by using MATLAB/Simulink environment.

Keywords: electric vehicle, energy saving, multi-motor, electric differential, simulation and control

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Authors: Elham Zamiri

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In this research, we have focused on numeral simulation of a fuel rod in order to examine distribution of heat temperature in components of fuel rod by Fluent software by providing steady state, single phase fluid flow, frequency heat flux in a fuel rod in nuclear reactor to numeral simulation. Results of examining different layers of a fuel rod consist of fuel layer, gap, pod, and fluid cooling flow, also examining thermal properties and fluids such as heat transition rate and pressure drop. The obtained results through analytical method and results of other sources have been compared and have appropriate correspondence. Results show that using heavy water as cooling fluid along with few layers of gas and pod have the ability of reducing the temperature from above 300 ^◦C to 70 ^◦C. This investigation is developable for any geometry and material used in the nuclear reactor.

Keywords: nuclear fuel fission, numberal simulation, fuel rod, reactor, Fluent software

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Authors: Yaxin Tang, Mingao Hou, Qian He, Guangfu Luo

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Bimetallic nanoparticles serve as a promising class of catalysts with tunable properties suitable for diverse catalytic reactions, yet a comprehensive understanding of their actual structures under operating conditions and the optimal design principles remains largely elusive. In this study, we unveil a prevalent surface segregation phenomenon in nearly 100 platinum-group-element-based bimetallic nanoparticles through first principles-based molecular dynamics simulations. Our findings highlight that two components in a nanoparticle with relatively lower surface energy tend to segregate to the surface. Motivated by this discovery, we propose a deliberate exploitation of surface segregation in designing bimetallic nanoparticle catalysts, aiming for heightened stability and reduced consumption of precious metals. To validate this strategy, we further investigate 36 platinum-based bimetallic nanoparticles for propane dehydrogenation catalysis. Through a systematic examination of catalytic sites on nanoparticles, we identify several systems as top candidates with Pt-enriched surfaces, remarkable thermal stability, and superior catalytic activity for propane dehydrogenation. The insights gained garnered from this study are anticipated to provide a valuable framework for the optimal design of other bimetallic nanoparticles.

Keywords: bimetallic nanoparticles, platinum-group element, catalysis, surface segregation, first-principles calculations

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Authors: Rachid Benmoussa, Fatima Ezzahra Essaber, Roland De Guio, Fatima Zahra Ben Moussa

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Implementing green practices in supply chain management is a complex task mainly because ecological, economical and operational goals are usually in conflict. Green practices might thus face companies’ reluctance because managers can consider its implementation obviously as a performance lean degradation. To implement lean and green practices successfully, companies need relevant decision-making tools to highlight the correlation between them. To contribute to this issue, this work tries to answer the following research question: How to use simulation to assess correlation (antagonism or convergence) between lean and green goals? To answer this question, we propose in this paper a based simulation process that measures correlation generally between two variables. So as to prove its relevance, a logistics academic case study is used to illustrate all its stages. It shows, as for example, that Lean goal 'Stock' and Green goal 'CO₂ emission' are not conceptually correlated (linearly).

Keywords: simulation, lean, green, supply chain

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Authors: Hyun-Woo Cho

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The detection and identification of multivariate manufacturing processes are quite important in order to maintain good product quality. Unusual behaviors or events encountered during its operation can have a serious impact on the process and product quality. Thus they should be detected and identified as soon as possible. This paper focused on the efficient representation of process measurement data in detecting and identifying abnormalities. This qualitative method is effective in representing fault patterns of process data. In addition, it is quite sensitive to measurement noise so that reliable outcomes can be obtained. To evaluate its performance a simulation process was utilized, and the effect of adopting linear and nonlinear methods in the detection and identification was tested with different simulation data. It has shown that the use of a nonlinear technique produced more satisfactory and more robust results for the simulation data sets. This monitoring framework can help operating personnel to detect the occurrence of process abnormalities and identify their assignable causes in an on-line or real-time basis.

Keywords: detection, monitoring, identification, measurement data, multivariate techniques

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Authors: Sidique Gawusu, Xiaobing Zhang

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Turbulence models play a significant role in all computational fluid dynamics based modelling approaches. There is, however, no general turbulence model suitable for all flow scenarios. Therefore, a successful numerical modelling approach is only achievable if a more appropriate closure model is used. This paper evaluates different turbulence models in numerical modelling of oil-water flow within the Eulerian-Eulerian approach. A comparison among the obtained numerical results and published benchmark data showed reasonable agreement. The domain was meshed using structured mesh, and grid test was performed to ascertain grid independence. The evaluation of the models was made through analysis of velocity and pressure profiles across the domain. The models were tested for their suitability to accurately obtain a scalable and precise numerical experience. As a result, it is found that all the models except Standard-ω provide comparable results. The study also revealed new insights on flow in porous media, specifically oil reservoirs.

Keywords: turbulence modelling, simulation, multi-phase flows, water-flooding, heavy oil

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Authors: Eric Chabrol, Sidonia B.G. Eckle, Renate de Boer, James McCluskey, Jamie Rossjohn, Mirjam H.M. Heemskerk, Stephanie Gras

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αβ and γδ T-cells are disparate T-cell lineages that, via their use of either αβ or γδ T-cell antigen receptors (TCRs) respectively, can respond to distinct antigens. Here we characterise a new population of human T-cells, term δβ T-cells, that express TCRs comprising a TCR-δ variable gene fused to a Joining-α/Constant-α domain, paired with an array of TCR-β chains. We characterised the cellular, functional, biophysical and structural characteristic feature of this new T-cells population that reveal some new insight into TCR diversity. We provide molecular bases of how δβ T-cells can recognise viral peptide presented by Human Leukocyte Antigen (HLA) molecule. Our findings highlight how components from αβ and γδTCR gene loci can recombine to confer antigen specificity thus expanding our understanding of T-cell biology and TCR diversity.

Keywords: new delta-beta TCR, HLA, viral peptide, structural immunology

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Authors: Yew Mun Yip, Dawei Zhang

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Proteins are the biological machinery that executes specific vital functions in every cell of the human body by folding into their 3D structures. When a protein misfolds from its native structure, the machinery will malfunction and lead to misfolding diseases. Although in vitro experiments are able to conclude that the mutations of the amino acid sequence lead to incorrectly folded protein structures, these experiments are unable to decipher the folding process. Therefore, molecular dynamic (MD) simulations are employed to simulate the folding process so that our improved understanding of the folding process will enable us to contemplate better treatments for misfolding diseases. MD simulations make use of force fields to simulate the folding process of peptides. Secondary structures are formed via the hydrogen bonds formed between the backbone atoms (C, O, N, H). It is important that the hydrogen bond energy computed during the MD simulation is accurate in order to direct the folding process to the native structure. Since the atoms involved in a hydrogen bond possess very dissimilar electronegativities, the more electronegative atom will attract greater electron density from the less electronegative atom towards itself. This is known as the polarization effect. Since the polarization effect changes the electron density of the two atoms in close proximity, the atomic charges of the two atoms should also vary based on the strength of the polarization effect. However, the fixed atomic charge scheme in force fields does not account for the polarization effect. In this study, we introduce the polarized structure-specific backbone charge (PSBC) model. The PSBC model accounts for the polarization effect in MD simulation by updating the atomic charges of the backbone hydrogen bond atoms according to equations derived between the amount of charge transferred to the atom and the length of the hydrogen bond, which are calculated from quantum-mechanical calculations. Compared to other polarizable models, the PSBC model does not require quantum-mechanical calculations of the peptide simulated at every time-step of the simulation and maintains the dynamic update of atomic charges, thereby reducing the computational cost and time while accounting for the polarization effect dynamically at the same time. The PSBC model is applied to two different β-peptides, namely the Beta3s/GS peptide, a de novo designed three-stranded β-sheet whose structure is folded in vitro and studied by NMR, and the trpzip peptides, a double-stranded β-sheet where a correlation is found between the type of amino acids that constitute the β-turn and the β-propensity.

Keywords: hydrogen bond, polarization effect, protein folding, PSBC

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Authors: Roya Khajepour, Alireza B. Novinzadeh

Abstract:

A major issue with spherical robot is it surface shape, which is not always predictable. This means that given only the dynamic model of the robot, it is not possible to control the robot. Due to the fact that in certain conditions it is not possible to measure surface friction, control methods must be prepared for these conditions. Moreover, although spherical robot never becomes unstable or topples thanks to its special shape, since it moves by rolling it has a non-holonomic constraint at point of contact and therefore it is considered a non-holonomic system. Existence of such a point leads to complexity and non-linearity of robot's kinematic equations and makes the control problem difficult. Due to the non-linear dynamics and presence of uncertainty, the sliding-mode control is employed. The proposed method is based on Lyapunov Theory and guarantees system stability. This controller is insusceptible to external disturbances and un-modeled dynamics.

Keywords: sliding mode, spherical robot, non-holomonic constraint, system stability

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Authors: Giorgio Visentin, Inna S. Kalinina, Alexei A. Buchachenko

Abstract:

In the ambit of intermolecular interactions, a combination rule is defined as a relation linking a potential parameter for the interaction of two unlike species with the same parameters for interaction pairs of like species. Some of their most exemplificative applications cover the construction of molecular dynamics force fields and dispersion-corrected density functionals. Here, an extended combination rule is proposed, relating the dipole-dipole dispersion coefficients for the interaction of like target species to the same coefficients for the interaction of the target and a set of partner species. The rule can be devised in two different ways, either by uniform discretization of the Casimir-Polder integral on a Gauss-Legendre quadrature or by relating the dynamic polarizabilities of the target and the partner species. Both methods return the same system of linear equations, which requires the knowledge of the dispersion coefficients for interaction between the partner species to be solved. The test examples show a high accuracy for dispersion coefficients (better than 1% in the pristine test for the interaction of Yb atom with rare gases and alkaline-earth metal atoms). In contrast, the rule does not ensure correct monotonic behavior of the dynamic polarizability of the target species. Acknowledgment: The work is supported by Russian Science Foundation grant # 17-13-01466.

Keywords: combination rule, dipole-dipole dispersion coefficient, Casimir-Polder integral, Gauss-Legendre quadrature

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Authors: Ridha Salhi, Mondher Labidi, Fethi Choubani

Abstract:

Metamaterials have attracted much attention in recent years because of their electromagnetic exquisite proprieties. We will present, in this paper, the modeling of three metamaterial structures by equivalent circuit model. We begin by modeling the SRR (Split Ring Resonator), then we model the HIS (High Impedance Surfaces), and finally, we present the model of the CPW (Coplanar Wave Guide). In order to validate models, we compare the results obtained by an equivalent circuit models with numerical simulation.

Keywords: metamaterials, SRR, HIS, CPW, IDC

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