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Records with Subject: Modelling and Simulations
4433. LAPSE:2023.5177
A Computational Fluid Dynamic Study of Developed Parallel Stations for Primary Fans
February 23, 2023 (v1)
Subject: Modelling and Simulations
Keywords: Computational Fluid Dynamics, parallel fan station, primary underground mine ventilation design
A Computational fluid dynamic (CFD) model was developed considering three geometries for primary parallel fan stations that have already been developed, implemented, and are currently in operation within Chilean mines. To standardize the comparison, the same primary fan was used in all the simulations with a unique set of settings (speed, blade angle, and density). The CFD representation was used to determine the operating point per configuration and compare the performances in terms of airflow and pressure delivered. This approach allowed ranking primary fan station geometry based on resistance curve and energy consumption of the fan. This paper presents the results obtained through the CFD simulations and the corresponding primary fans operating points of each configuration: symmetrical branches (SB), overlap branches (OB), and run around (RA) bypass. The RA configuration was identified as the best-performing station geometry on the lowest frictional and shock pressure losses, highes... [more]
4434. LAPSE:2023.5172
Numerical Simulation of the Novel Coronavirus Spread in Commercial Aircraft Cabin
February 23, 2023 (v1)
Subject: Modelling and Simulations
Keywords: aircraft cabin, Computational Fluid Dynamics, cough, SARS-CoV-2, SEI
Passengers carrying the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) in a commercial aircraft cabin may infect other passengers and the cabin crew. In this study, a cabin model of the seven-row Airbus A320 aircraft is constructed and meshed for simulating the SARS-CoV-2 spread in the cabin with a virus carrier using the Computational Fluid Dynamics (CFD) modeling tool. The passengers’ infection risk is also quantified with the susceptible exposure index (SEI) method. The results show that the virus spreads to the ceiling of the cabin within 50 s of the virus carrier’s normal breathing. Coughing makes the virus spread to the front three rows with a higher mass fraction. While the high mass fraction areas always stay on the same side of the aisle as the virus carrier, the adjacent passengers and the passengers in the back two rows are affected more than the others when the virus carrier breathes normally. Spread patterns under the carrier’s two breath conditions, normal b... [more]
4435. LAPSE:2023.5157
Simulation of Water Vapor and Near Infrared Radiation to Predict Vapor Pressure Deficit in a Greenhouse Using CFD
February 23, 2023 (v1)
Subject: Modelling and Simulations
Keywords: environmental comfort, greenhouse irrigation, naturally ventilated greenhouse
Vapor pressure deficit (VPD) can be used as an indicator to schedule greenhouse irrigation. VPD can be estimated as a function of relative humidity (RH) and temperature (T). The objective of this work was to analyze spatial variation in VPD as an indicator of water stress influenced by concentration of water vapor and intensity of near infrared (NIR). The study was carried out in an empty three-span sawtooth greenhouse with natural ventilation under the local climate in Montecillo, Mexico; these findings established a base value to analyze greenhouse field conditions prior to the influence from a crop. The experimental phase consisted of recording data (3 February 2019−24 February 2019) on temperature, humidity, solar radiation, and wind speed, which were used for developing a model in computational fluid dynamics (CFD). Then, this model was used to estimate VPD, considering changes in mass fraction of water vapor and the intensity of NIR. Scenarios with 50, 70, and 90% external RH wer... [more]
4436. LAPSE:2023.5152
Conjugated Mass Transfer of CO2 Absorption through Concentric Circular Gas−Liquid Membrane Contactors
February 23, 2023 (v1)
Subject: Modelling and Simulations
Keywords: absorption rate, CO2 absorption, concentric circular module, conjugated graetz problem, MEA absorbent, membrane contactor
A new design of gas absorption that winds the permeable membrane onto an inner concentric tube to conduct a concentric circular gas−liquid membrane module has been studied theoretically in the fully developed region. An analytical formulation, referred to as conjugated Graetz problems, is developed to predict the concentration distribution and Sherwood numbers for the absorbent fluid flowing in the shell side and CO2/N2 gas mixture flowing in the tube side under various designs and operating parameters. The analytical solutions to the CO2 absorption efficiency were developed by using a two-dimensional mathematical modeling, and the resultant conjugated partial differential equations were solved analytically using the method of separation variables and eigen-function expansion in terms of power series. The predictions of CO2 absorption rate by using Monoethanolamide (MEA) solution in concentric circular membrane contactors under both concurrent- and countercurrent-flow operations are de... [more]
4437. LAPSE:2023.5150
Demand Forecasting for Multichannel Fashion Retailers by Integrating Clustering and Machine Learning Algorithms
February 23, 2023 (v1)
Subject: Modelling and Simulations
Keywords: clustering, demand forecasting, fashion retailing, Machine Learning, multichannel retailing, multichannel retailing
In today’s rapidly changing and highly competitive industrial environment, a new and emerging business model—fast fashion—has started a revolution in the apparel industry. Due to the lack of historical data, constantly changing fashion trends, and product demand uncertainty, accurate demand forecasting is an important and challenging task in the fashion industry. This study integrates k-means clustering (KM), extreme learning machines (ELMs), and support vector regression (SVR) to construct cluster-based KM-ELM and KM-SVR models for demand forecasting in the fashion industry using empirical demand data of physical and virtual channels of a case company to examine the applicability of proposed forecasting models. The research results showed that both the KM-ELM and KM-SVR models are superior to the simple ELM and SVR models. They have higher prediction accuracy, indicating that the integration of clustering analysis can help improve predictions. In addition, the KM-ELM model produces sa... [more]
4438. LAPSE:2023.5148
DPM Simulations of A-Type FCC Particles’ Fast Fluidization by Use of Structure-Dependent Nonlinear Drag Force
February 23, 2023 (v1)
Subject: Modelling and Simulations
Keywords: back-mixing, discrete particle method, drag model, fluidization, heterogeneous structure, Simulation
Nonlinear drag force has been a research frontier in complex gas-solid systems. The literature has reported that the commonly-used drag correlations often overestimate drag force and, thus, cause unrealistic homogeneous flow structures in gas-solid fluidized beds of fine particles. For solving this problem, the structure-dependent drag model, derived from energy-minimization multi-scale approach, is used in discrete simulations of fluid catalytic cracking particles in a small riser. The gas phase is dealt with by computational fluid dynamics. Particles are considered as a discrete phase and described by Newton’s second law of motion. Gas-particle phases are coupled according to Newton’s third law of motion. Simulations show that use of structure-dependent drag model results in drag reduction, the effect of which is not so apparent as that in simulations of the two fluid model. The particle clustering tendency, however, is more distinct and leads to more heterogeneous flow structures in... [more]
4439. LAPSE:2023.5138
Computational Fluid Dynamics Modelling of Liquid−Solid Slurry Flows in Pipelines: State-of-the-Art and Future Perspectives
February 23, 2023 (v1)
Subject: Modelling and Simulations
Keywords: Computational Fluid Dynamics, Eulerian–Eulerian model, Eulerian–Lagrangian model, mixture model, slurry erosion, slurry pipe flows, state-of-the-art, two-fluid model
Slurry pipe transport has directed the efforts of researchers for decades, not only for the practical impact of this problem, but also for the challenges in understanding and modelling the complex phenomena involved. The increase in computer power and the diffusion of multipurpose codes based on Computational Fluid Dynamics (CFD) have opened up the opportunity to gather information on slurry pipe flows at the local level, in contrast with the traditional approaches of simplified theoretical modelling which are mainly based on a macroscopic description of the flow. This review paper discusses the potential of CFD for simulating slurry pipe flows. A comprehensive description of the modelling methods will be presented, followed by an overview of significant publications on the topic. However, the main focus will be the assessment of the potential and the challenges of the CFD approach, underlying the essential interplay between CFD simulations and experiments, discussing the main sources... [more]
4440. LAPSE:2023.5136
Improving Sports Outcome Prediction Process Using Integrating Adaptive Weighted Features and Machine Learning Techniques
February 23, 2023 (v1)
Subject: Modelling and Simulations
Keywords: adaptive weighted features, game-lag, Machine Learning, sport management, sports outcome prediction
Developing an effective sports performance analysis process is an attractive issue in sports team management. This study proposed an improved sports outcome prediction process by integrating adaptive weighted features and machine learning algorithms for basketball game score prediction. The feature engineering method is used to construct designed features based on game-lag information and adaptive weighting of variables in the proposed prediction process. These designed features are then applied to the five machine learning methods, including classification and regression trees (CART), random forest (RF), stochastic gradient boosting (SGB), eXtreme gradient boosting (XGBoost), and extreme learning machine (ELM) for constructing effective prediction models. The empirical results from National Basketball Association (NBA) data revealed that the proposed sports outcome prediction process could generate a promising prediction result compared to the competing models without adaptive weighti... [more]
4441. LAPSE:2023.5132
Modeling of Continuous PHA Production by a Hybrid Approach Based on First Principles and Machine Learning
February 23, 2023 (v1)
Subject: Modelling and Simulations
Keywords: Artificial Intelligence, bioprocess modelling, hybrid models, Machine Learning, PHA production
Polyhydroxyalkanoates (PHA) are renewable alternatives to traditional oil-derived polymers. PHA can be produced by different microorganisms in continuous culture under specific media composition, which makes the production process both promising and challenging. In order to achieve large productivities while maintaining high yield and efficiency, the continuous culture needs to be operated in the so-called dual nutrient limitation condition, where both the nitrogen and carbon sources are kept at very low concentrations. Mathematical models can greatly assist both design and operation of the bioprocess, but are challenged by the complexity of the system, in particular by the dual nutrient-limited growth phenomenon, where the cells undergo a metabolic shift that abruptly changes their behavior. Traditional, non-structured mechanistic models based on Monod uptake kinetics can be used to describe the bioreactor operation under specific process conditions. However, in the absence of a model... [more]
4442. LAPSE:2023.5127
Optimization Study of Guide Vanes for the Intake Fan-Duct Connection Using CFD
February 23, 2023 (v1)
Subject: Modelling and Simulations
Keywords: elbow design, elbow shock losses, intake elbow with guide vanes, primary intake
The connection between an intake fan and a ventilation shaft must be designed in such a way that it minimizes the energy waste due to singularity losses. As a result, the questions of which radius of curvature to use and if guide vanes have to be included need to be answered. In that case, the variables such as the number, upstream and downstream penetration length, radius of curvature, and width of the vanes, need to be defined. Although this work is oriented to mine ventilation, these questions are usually valid in other engineering applications as well. The objective of this study is to define the previously mentioned variables to determine the optimal design combination for the radius/diameter relationship (r/D). Computational fluid dynamics was used to determine the shock loss factor of seven elbow curvature ratios for a 3 m diameter duct and fan, with and without guide vanes to estimate the best performing configuration and, therefore, to maximize the fan airflow volume. The meth... [more]
4443. LAPSE:2023.5126
A Simple Nozzle-Diffuser Duct Used as a Kuroshio Energy Harvester
February 23, 2023 (v1)
Subject: Modelling and Simulations
Keywords: ANSYS Fluent, current energy harvester, Kuroshio currents, nozzle-diffuser duct (NDD), OrcaFlex
In response to the increasing energy demand in Taiwan and the global trend of renewable energy development, Kuroshio energy is a potential energy source. How to extract this invaluable natural resource has then become an intriguing and important question in engineering practices. This study reported the results of a feasibility study for a nozzle-diffuser duct (NDD) as the Kuroshio currents energy harvester. The computational fluid dynamics (CFD) software ANSYS Fluent was employed to calculate the drag and added mass coefficients of the duct anchored to the seabed. Those coefficients were further imported into Orcaflex to simulate the motion of the duct under normal and storm wave conditions. Results showed that the duct was stable 25 m below the sea surface under normal wave conditions. When the wave condition changed to storm waves, the duct needed to dive into at least 90 m below the sea surface to regain its stability and obtain high power take-off (PTO). An optimal design nozzle-d... [more]
4444. LAPSE:2023.5119
Study on Hazardous Areas of Hydrogen Fluoride Diffusion Based on CFD Simulation
February 23, 2023 (v1)
Subject: Modelling and Simulations
Keywords: CFD simulation, hazardous areas, hydrogen fluoride, leakage and diffusion
Hydrogen fluoride (HF) is a typical dangerous gas in the fluorine chemical industry. Its leakage is one of the most common types of accidents in this industry, and it poses a serious threat to personnel safety and health, environmental sanitation, and social stability. In this paper, the process and consequences of an HF leakage accident in a fluorine chemical plant were simulated by using computational fluid dynamics (CFD) simulation software, and hazardous areas (lethal area, severe injury area, light injury area, and maximum allowable concentration area) of HF diffusion were determined according to the HF concentration corresponding to the degree of personal injury. Moreover, the effects of wind speed and height on hazardous areas were analyzed. The research results of this paper provide model support for similar enterprises to predict the consequences of harmful gas leakage accidents, and give suggestions on emergency evacuation and rescue work, which have practical application sig... [more]
4445. LAPSE:2023.5103
Numerical Simulation of the Effect of Different Numbers of Inlet Nozzles on Vortex Tubes
February 23, 2023 (v1)
Subject: Modelling and Simulations
Keywords: Computational Fluid Dynamics, inlet pressure, number of nozzles, temperature separation, vortex tube
In order to broaden the application of vortex tubes (VOTU) in industry and to improve the efficiency of cooling and heating, numerical simulations of vortex tubes were carried out. In this study, the temperature, velocity, and pressure fields of three VOTUs with inlet nozzles of 2, 3, and 6 were investigated at different inlet pressures based on previous experimental data and by three-dimensional numerical simulation. It was found that the increase of inlet pressure leads to the increase of energy separation between the hot and cold ends of the three VOTUs. As the number of inlets increases, the pressure difference between the tube wall and the core region gradually strengthens. In contrast, the pressure in the tube center is not affected by the inlet pressure. The number of nozzles affects the inlet and outlet temperatures of the VOTU. When the number of nozzles is 3, and the inlet pressure is 0.6 MPa, the VOTU shows the maximum hot and cold outlet temperature difference of 66 K. The... [more]
4446. LAPSE:2023.5102
Experimental Simulation of Hydrate Formation Process in a Circulating Device
February 23, 2023 (v1)
Subject: Modelling and Simulations
Keywords: Energy Storage, experimental device, hydrate, methane, modelling and simulation
This paper focuses on the model of gas hydrate formation in an experimental device, which allows the circulation of the resulting mixture (water and gas) and significantly accelerates the process of hydrate formation in the laboratory. A 3D model was developed to better imagine the placement of individual parts of the device. The kinetics of hydrate formation were predicted from equilibrium values of chemical potentials. The aim of solving the equations of state gases in the mathematical model was to optimize the parameters involved in the formation of hydrates. The prediction of the mathematical model was verified by numerical simulation. The mathematical model and numerical simulation predict the chemical reaction evolving over time and determine the amount of crystallized water in the reactor. A remarkable finding is that the deviation of the model and simulation at the initiation the calculation of crystallized water starts at 76% and decreases over time to 2%. Subsequently, the nu... [more]
4447. LAPSE:2023.5099
CFD Simulation and Performance Investigation on a Novel Bionic Spider-Web-Type Flow Field for PEM Fuel Cells
February 23, 2023 (v1)
Subject: Modelling and Simulations
Keywords: bionic flow field, CFD simulation, fuel cell output performance, oxygen distribution, PEM fuel cells (PEMFC), water removal performance
The products generated by the electrochemical reaction in the PEM fuel cell (PEMFC) are mainly concentrated in the flow field on the cathode side of the bipolar plate, and the oxygen introduced on the cathode has higher requirements to improve its diffusion performance by using the flow field structure. For this reason, the optimization of the cathode flow field of the PEMFC is essential. Inspired by the structure of a spider web, this paper proposes a novel spider-web-type flow field. In this kind of flow field, the shape of a polygonal structure and the number of layers of spiral flow channels are the two most crucial variables. In order to explore the impact of these two variables on the cathode flow field, complete three-dimensional PEMFC models with different values of the two variables were established, and the models were simulated by the method of CFD. By observing the results of oxygen distribution, the water removal performance and fuel cell output performance of different sc... [more]
4448. LAPSE:2023.5097
A Numerical Study on Axial Pump Performance for Large Cavitation Tunnel Operation
February 23, 2023 (v1)
Subject: Modelling and Simulations
Keywords: axial pump, Computational Fluid Dynamics, impeller, large cavitation tunnel, stator
In this paper, a numerical investigation was carried out on the performances of a designed axial flow pump for a large cavitation tunnel. From this, the flow characteristics, force, and torque performance of the axial flow pump were investigated, and the rotating speeds of the impeller satisfying the test section speed performances required in the large cavitation tunnel were estimated. The axial flow pump was modeled such that the impeller, stator, and nacelle were located in a cylindrical tunnel. The calculations were carried out for incompressible steady-state turbulent flow considering the impeller rotating. The performance of the pump was confirmed, finding that the head gain was caused by the pressure jump downstream of the pump. The performance of the stator was confirmed to be good enough to refine the tangential flow due to the impeller rotating. To investigate the operating performance of the large cavitation tunnel, the head loss of the entire tunnel without the pump was obt... [more]
4449. LAPSE:2023.5090
CFD Study of the Numbering up of Membrane Microreactors for CO2 Capture
February 23, 2023 (v1)
Subject: Modelling and Simulations
Keywords: Carbon Dioxide Capture, Computational Fluid Dynamics, membrane, microreactor, numbering up
Carbon dioxide (CO2) is one of the major atmospheric greenhouse gases (GHG). The continuous increase of CO2 concentration and its long atmospheric lifetime may cause long-term negative effects on the climate. It is important to develop technologies to capture and minimize those emissions into the atmosphere. The objective of this work is to design and study theoretically and experimentally a numbering-up/scale-out membrane microreactor in order to be used as a capture system. The main aim of the work is to obtain an even flow distribution at each plate of the reactor. Nearly uniform flow distribution was achieved at each layer of the numbering-up microreactor according to the carried-out CFD models. The maximum difference between the average velocities was less than 6% for both gas and liquid flows. To obtain better flow distribution into the microreactor, the radius of the inlet/outlet tube was optimized. Results from CFD and experimental simulations do not match, and slightly maldist... [more]
4450. LAPSE:2023.5076
Influence of Modification of the Geometry of the Wave-Plate Mist Eliminators on the Droplet Removal Efficiency—CFD Modelling
February 23, 2023 (v1)
Subject: Modelling and Simulations
Keywords: Computational Fluid Dynamics, droplet removal efficiency, wave-plate mist eliminator
This study is concerned with droplet separation using wave-plate mist separators. The influence of continuous phase velocity, droplet size, and geometry on droplet removal efficiency has been investigated. The following modifications were analysed: drainage channel presence, length, angle, and modification to the streamlined shape. Furthermore, the influence of the physical parameters of the separated substances on separator efficiency was investigated. Calculations were conducted using computational fluid dynamics (CFD). The results were compared with the experimental data from the literature. Based on the results obtained, a new shape of drainage channels was proposed, which is characterised by high droplet removal efficiency with relatively low pressure drop.
4451. LAPSE:2023.5074
Regulation of Eukaryote Metabolism: An Abstract Model Explaining the Warburg/Crabtree Effect
February 23, 2023 (v1)
Subject: Modelling and Simulations
Keywords: biological regulation networks, central carbon metabolism, Crabtree effect, discrete modeling, Fermentation, formal methods, regulation of cell metabolism, respiration, system dynamics, systems biology, Warburg effect
Adaptation of metabolism is a response of many eukaryotic cells to nutrient heterogeneity in the cell microenvironment. One of these adaptations is the shift from respiratory to fermentative metabolism, also called the Warburg/Crabtree effect. It is a response to a very high nutrient increase in the cell microenvironment, even in the presence of oxygen. Understanding whether this metabolic transition can result from basic regulation signals between components of the central carbon metabolism are the the core question of this work. We use an extension of the René Thomas modeling framework for representing the regulations between the main catabolic and anabolic pathways of eukaryotic cells, and formal methods for confronting models with known biological properties in different microenvironments. The formal model of the regulation of eukaryote metabolism defined and validated here reveals the conditions under which this metabolic phenotype switch occurs. It clearly proves that currently k... [more]
4452. LAPSE:2023.5073
Optimization Study on Increasing Yield and Capacity of Fluid Catalytic Cracking (FCC) Units
February 23, 2023 (v1)
Subject: Modelling and Simulations
Keywords: fluidized catalytic cracking, mechanism modeling, operation optimization
The fluidized catalytic cracking (FCC) unit is the primary production unit for gasoline and olefins in refineries. Improving product yield and processing capacity is closely related to the economic benefits of refineries. In this paper, we use the Aspen HYSYS software to model the mechanism of an 800 kt/a FCC unit in China. The simulation of the FCC unit based on the 21-lump models and the simulation results are in good agreement with the actual factory production data. Then we find out the optimization method to improve the product yield and processing capacity through the model research. The results of the study indicate the following optimization plans: when keeping the riser outlet temperature (ROT) in the range of 535~545 °C, it can increase the yield of gasoline and liquefied petroleum gas (LPG) by up to 5%; when keeping the riser outlet temperature (ROT) in the range of 510~520 °C, it can increase the yield of gasoline and diesel by up to 0.5%; the optimal ROT of control tempera... [more]
4453. LAPSE:2023.5061
Numerical Simulation Prediction of Erosion Characteristics in a Double-Suction Centrifugal Pump
February 23, 2023 (v1)
Subject: Modelling and Simulations
Keywords: centrifugal pump, erosion, flow rate, impeller, particle concentration, particle track
The double-suction centrifugal pumps installed along the Yellow River in China face serious sediment erosion due to the high sediment content which causes the poor operation efficiency of the pump units. The particle motion characteristics and erosion characteristics in a pump under different flow rates and different particle concentrations were numerically simulated based on the particle track model of solid-liquid two-phase flow. The results show that the flow rate has a significant effect on the particle tracks and the erosion caused by the particles in the impeller. The total erosion rate is positively correlated with the flow rate, and increases with the increase in flow rate. The vortex and secondary flow in the impeller have obvious influence on the particle trajectory, which increases the particle concentration at the trailing edge of the pressure surface and intensifies the impact erosion in this area. The particles carried by the vortex intensifies the local erosion. The part... [more]
4454. LAPSE:2023.5047
DEM−FEM Coupling Simulation of the Transfer Chute Wear with the Dynamic Calibration DEM Parameters
February 23, 2023 (v1)
Subject: Modelling and Simulations
Keywords: deformation, DEM–FEM coupling, dynamic calibration, Simulation, transfer chute wear
Transfer chutes for bulk material conveying systems have significant importance in ship loading and unloading and are ‘worn’ from large mass flow and fast granular material flow conditions. In this investigation, the impact forces of different granular materials on the transfer chute wear process are considered; the DEM−FEM (Discrete Element Method−Finite Element Method) coupling method was used to calculate the wear and the deformation of the transfer chute. The stress−strain and cumulative contact energy from three different granular materials were analyzed under different working conditions. The results show that the wear, stress−strain, and cumulative contact energy of the transfer chute are closely related to the belt speed, the chute inclination angle, and the types of granular materials; the impact force and the stress−strain on the transfer chute achieves maximum value under a 4 m/s belt speed condition; meanwhile, with the increase of belt speed by 0.5 m/s, the wear of the tra... [more]
4455. LAPSE:2023.5035
Research of Flow Stability of Non-Newtonian Magnetorheological Fluid Flow in the Gap between Two Cylinders
February 23, 2023 (v1)
Subject: Modelling and Simulations
Keywords: Computational Fluid Dynamics, experiment, magnetorheological fluids, non-Newtonian viscosity, numerical simulation, Taylor vortices
This paper deals with a mathematical modeling of flow stability of Newtonian and non-Newtonian fluids in the gap between two concentric cylinders, one of which rotates. A typical feature of the flow is the formation of a vortex flow, so-called Taylor vortices. Vortex structures are affected by the speed of the rotating cylinder and the physical properties of the fluids, i.e., viscosity and density. Analogy in terms of viscosity is assumed for non-Newtonian and magnetorheological fluids. Mathematical models of laminar, transient and turbulent flow with constant viscosity and viscosity as a function of the deformation gradient were formulated and numerically solved to analyze the stability of single-phase flow. To verify them, a physical experiment was performed for Newtonian fluids using visualizations of vortex structures—Taylor vortices. Based on the agreement of selected numerical and physical results, the experience was used for numerical simulations of non-Newtonian magnetorheologi... [more]
4456. LAPSE:2023.5033
SBMLWebApp: Web-Based Simulation, Steady-State Analysis, and Parameter Estimation of Systems Biology Models
February 23, 2023 (v1)
Subject: Modelling and Simulations
Keywords: kinetic models, model calibration, parameter estimation, SBML, software, steady-state simulation, time-course simulation, web application
In systems biology, biological phenomena are often modeled by Ordinary Differential Equations (ODEs) and distributed in the de facto standard file format SBML. The primary analyses performed with such models are dynamic simulation, steady-state analysis, and parameter estimation. These methodologies are mathematically formalized, and libraries for such analyses have been published. Several tools exist to create, simulate, or visualize models encoded in SBML. However, setting up and establishing analysis environments is a crucial hurdle for non-modelers. Therefore, easy access to perform fundamental analyses of ODE models is a significant challenge. We developed SBMLWebApp, a web-based service to execute SBML-based simulation, steady-state analysis, and parameter estimation directly in the browser without the need for any setup or prior knowledge to address this issue. SBMLWebApp visualizes the result and numerical table of each analysis and provides a download of the results. SBMLWebAp... [more]
4457. LAPSE:2023.5019
Identifying the Most Potent Dual-Targeting Compound(s) against 3CLprotease and NSP15exonuclease of SARS-CoV-2 from Nigella sativa: Virtual Screening via Physicochemical Properties, Docking and Dynamic Simulation Analysis
February 23, 2023 (v1)
Subject: Modelling and Simulations
Keywords: dithymoquinone, dynamic simulation, physicochemical properties, SARS-CoV-2, virtual screening
Background: The outbreak of the coronavirus (SARS-CoV-2) has drastically affected the human population and caused enormous economic deprivation. It belongs to the β-coronavirus family and causes various problems such as acute respiratory distress syndrome and has resulted in a global pandemic. Though various medications have been under trial for combating COVID-19, specific medicine for treating COVID-19 is unavailable. Thus, the current situation urgently requires effective treatment modalities. Nigella sativa, a natural herb with reported antiviral activity and various pharmacological properties, has been selected in the present study to identify a therapeutic possibility for treating COVID-19. Methods: The present work aimed to virtually screen the bioactive compounds of N. sativa based on the physicochemical properties and docking approach against two SARS-CoV-2 enzymes responsible for crucial functions: 3CLpro (Main protease) and NSP15 (Nonstructural protein 15 or exonuclease). Ho... [more]
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