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Records with Keyword: Matlab
MULTITHMT: A MATLAB Application for Multidimensional Transient Heat and Mass Transfer Processes
August 23, 2024 (v1)
Subject: Energy Systems
Keywords: application, drying, Matlab, multidimension, transient heat conduction, transient mass transfer
Transient heat conduction and mass transfer have many applications in industry such as heating, cooling, cooking, quenching of steels, freezing, and convective drying of vegetables or fruits. A novel, interactive, and fast MATLAB application, named MULTITHMT, is improved to solve multidimensional transient heat and mass transfer problems. Exact solutions are obtained for infinite rectangular bars, short cylinders, rectangular prisms, and spherical geometries. Instantaneous temperature and moisture content at any location in the objects are obtained and temperature and moisture content at the final time are displayed in two- and three-dimensional graphics. Quenching of steel for rectangle bars and cooking of cylindrical or rectangular prism-shaped meat are represented for transient heat transfer. Cooling of spherical commercial bronze and iron is also investigated. For transient mass transfer, convective drying of rectangular prunes, bananas of short cylinders, and spherical cornelian c... [more]
MOF-801/Graphene Adsorbent Material for Greenhouse Climate Control System—Numerical Investigation
May 24, 2023 (v1)
Subject: Materials
Greenhouses with efficient controlled environment offer a promising solution for food security against the impacts of increasing global temperatures and growing water scarcity. However, current technologies used to achieve this controlled environment consume a significant amount of energy, which impacts on operational costs and CO2 emissions. Using advanced metal organic framework materials (MOFs) with superior water adsorption characteristics, this work investigates the development of a new technology for a greenhouse-controlled environment. The system consists of MOF coated heat exchanger, air to air heat exchanger, and evaporative cooler. A three-dimensional computational fluid dynamics (CFD) model was developed using COMSOL software and experimentally validated for the MOF-801/Graphene coated heat exchanger (DCHE) to determine the best cycle time and power input. It was found that using desorption time of 16 min and power input of 1.26 W, the maximum water removal rate was obtained... [more]
Speed Control of Wheeled Mobile Robot by Nature-Inspired Social Spider Algorithm-Based PID Controller
April 28, 2023 (v1)
Subject: Process Control
Keywords: Cuckoo Search Optimization (CSO), DC motor, kinematic modeling, Matlab, PID controller, Social Spider Optimization (SSO)
Mobile robot is an automatic vehicle with wheels that can be moved automatically from one place to another. A motor is built in its wheels for mobility purposes, which is controlled using a controller. DC motor speed is controlled by the proportional integral derivative (PID) controller. Kinematic modeling is used in our work to understand the mechanical behavior of robots for designing the appropriate mobile robots. Right and left wheel velocity and direction are calculated by using the kinematic modeling, and the kinematic modeling is given to the PID controller to gain the output. Motor speed is controlled by the PID low-level controller for the robot mobility; the speed controlling is done using the constant values Kd, Kp, and Ki which depend on the past, future, and present errors. For better control performance, the integral gain, differential gain, and proportional gain are adjusted by the PID controller. Robot speed may vary by changing the direction of the vehicle, so to avoid... [more]
Research on Solidity of Horizontal-Axis Tidal Current Turbine
April 28, 2023 (v1)
Subject: Energy Systems
Keywords: Matlab, solidity of blade, tidal current capture device
In this paper, the blade solidity of the tidal current turbine was investigated. Based on the blade element momentum theory, different design flow velocities were selected to design two blade types with different solidities. The geometric parameters of the blade were calculated using MATLAB programming, and the performance of two blades was compared in terms of the start-up flow rate, power generation and thrust by test experiment, which showed that the blade with higher solidity has better start-up performance and higher energy capture efficiency at low flow rates. The performance is better than that of the blade with low solidity, but due to the high solidity, the thrust is also high, which should be taken into account when installing the turbine.
Modeling of Average Current in Ideal and Non-Ideal Boost and Synchronous Boost Converters
April 24, 2023 (v1)
Subject: Process Control
Keywords: average current control, DC-DC converters, low frequency gain, Matlab, non-ideal converters, Simulink, stability
This paper provides a modeling approach for average current control (ACC) operating in open-loop configuration. The converters chosen are non-ideal boost and synchronous boost converters operating in continuous conduction mode (CCM). Initially, these converters are mathematically modeled considering all the non-idealities using volt-sec and amp-sec balance equations and simulated using MATLAB and Simulink. The open-loop transfer function of the switch current or inductor current (Gid) to the duty ratio is derived using the state space averaging (SSA) technique and analyzed using MATLAB/Simulink. It is observed that the Gid of the converters is highly stable in open loop. A larger magnitude resonance is observed in ideal boost and synchronous boost converters than the non-ideal converters. However, the low frequency gain and the crossover frequency remained the same. With the increase in the load resistance, higher resonance and lower low frequency gain is observed in non-ideal boost an... [more]
Nonlinear Digital Simulation Models of Switched Reluctance Motor Drive
April 12, 2023 (v1)
Subject: Process Control
Keywords: Matlab, motor control, Simulation, switched reluctance motor
The paper deals with nonlinear simulation models of a drive consisting of the four-phase 8/6 doubly salient switched reluctance motor (SRM), the four-phase dissymmetric bridge power converter and the closed-cycle rotor speed control strategy carried out by the pulse width modulation (PWM) with variable angle and combined control scheme with the PI algorithm. All presented considerations are based on a MATLAB-SIMULINK platform. The nonlinear mathematical model of the analyzed SRM drive was obtained as a combination of the two dimensional (2D) finite element model (FEM) of the motor and the nonlinear model of the electrical network of the power supply circuit. The main model and its seven sub-modules, such as the controller module, one phase simulation module, rotor position angle transformation module, power system module, phase current operation module, “subsystem” module, and electromagnetic torque of one phase operation module, are described. MATLAB functions store the magnetization... [more]
Optimal Electric Vehicle Charging Considering the Effects of a Financial Incentive on Battery Ageing
April 3, 2023 (v1)
Subject: Energy Systems
Keywords: battery, charging, degradation, electric, lithium-ion, Matlab, optimal, Simulink, V2G, vehicle
As the market share of electric vehicles increases, the intermittent load on the electricity grid due to charging will increase. This can be counteracted by Vehicle-to-Grid (V2G) which utilises dormant electric vehicles to feed power into the grid, generating income for the vehicle owner while relieving load across the grid. However, increased battery use through V2G can negatively affect battery health. In this work, a computational model of an electric vehicle with battery degradation is used to investigate the relationship of these effects. The analysis was conducted at the top level of detail, only considering the battery pack of the vehicle. The findings of this investigation show that the cost relating to battery degradation is smaller than the potential profit available from Vehicle-to-Grid over a three-year period. However, the benefit does not seem to be enough to justify the upfront investment requirement, and further financial incentives, such as net billing, may be required... [more]
Statistical Evaluation of Pilot’s Behavior Models Parameters Connected to Military Flight Training
March 31, 2023 (v1)
Subject: Numerical Methods and Statistics
Keywords: flight simulator, Matlab, McRuer models, pilot’s behavior, reaction delay
The paper discusses the possibilities of objective assessment of military flight training quality based on statistical evaluation of pilot’s behavior models parameters. For these purposes, the pilots’ responses to non-standard flight situations were measured by using a fixed-base and a moving-base engineering flight simulator. Tens of military pilots at different training stages were tested. By exploiting real-life tests, we established that the given pilot models provide sufficiently accurate approximation of realistic human responses. Importantly, the models are relatively easy to use, and the individual parameters can be unambiguously interpreted, i.e., the time constants of the pilot behavior model are obtainable, representing the pilot’s current psychological and physiological state of mind. The parameters lay in the defined ranges, and they characterize the ability of the human/pilot to adapt to a controlled dynamic system. Consequently, a fundamental statistical analysis based o... [more]
Optimized Layouts of Borehole Thermal Energy Storage Systems in 4th Generation Grids
March 31, 2023 (v1)
Subject: Energy Systems
Keywords: borehole thermal energy storage, coupling, district heating and cooling, dynamic exergoeconomic method, Matlab, multi-objective optimization, TRNSYS
Borehole thermal energy storage (BTES) systems are a viable option to meet the increasing cooling demand and to increase the sustainability of low-temperature district heating and cooling (DHC) grids. They are able to store the rejected heat of cooling cycles on a seasonal basis and deliver this heat during the heating season. However, their efficient practical implementation requires a thorough analysis from technical, economic and environmental points of view. In this comparative study, a dynamic exergoeconomic assessment is adopted to evaluate various options for integrating such a storage system into 4th generation DHC grids in heating dominated regions. For this purpose, different layouts are modeled and parameterized. Multi-objective optimization is conducted, varying the most important design variables in order to maximize exergetic efficiency and to minimize levelized cost of energy (LCOE). A comparison of the optimal designs of the different layouts reveals that passive coolin... [more]
10. LAPSE:2023.25663
Calculation of the Shading Factors for Solar Modules with MATLAB
March 29, 2023 (v1)
Subject: Energy Systems
Keywords: Matlab, PVsyst, SAM, shadows, solar
Shadows severely affect the performance of solar photovoltaic (PV) systems. A proper description of this effect is useful for sizing and simulating PV systems when shadows cannot be avoided. Shading factors represent the basis for simulating the effect of shadows on solar modules. These factors can be used to estimate shading losses, calculate their I-V and P-V curves under shading conditions, or develop new maximum power point tracking (MPPT) techniques. Open-source libraries focused on solar energy have gained popularity in recent years. One of the currently most popular ones is the PV_LIB toolbox initially developed by Sandia Laboratories. PV_LIB significantly facilitates solar energy calculations. However, it currently lacks functions for taking into account shaded conditions. In this paper, a detailed Matlab-based method for calculating the shading factors is provided. The method has been used for elaborating a toolbox for shading calculations. The current work could help extend t... [more]
11. LAPSE:2023.25289
The Effect of Bedding Plane Angle on Hydraulic Fracture Propagation in Mineral Heterogeneity Model
March 28, 2023 (v1)
Subject: Energy Systems
Keywords: acoustic emission simulation, bedding plane angle, cohesive zone model, fracture path, hydraulic fracturing, Matlab
The bedding planes of unconventional oil and gas reservoirs are relatively well developed. Bedding planes directly interfere with hydraulic fracture expansion. Determining how bedding planes influence hydraulic fractures is key for understanding the formation and evolution of hydraulic fracturing networks. After conducting X-ray diffraction analysis of shale, we used Python programming to establish a numerical model of mineral heterogeneity with a 0-thickness cohesive element and a bedding plane that was globally embedded. The influence of the bedding-plane angle on hydraulic fracture propagation was studied. Acoustic emission (AE) data were simulated using MATLAB programming to study fracture propagation in detail. The numerical simulation and AE data showed that the propagation paths of hydraulic fractures were determined by the maximum principal stress and bedding plane. Clearer bedding effects were observed with smaller angles between the bedding surface and the maximum principal s... [more]
12. LAPSE:2023.23362
Real Time Design and Implementation of State of Charge Estimators for a Rechargeable Lithium-Ion Cobalt Battery with Applicability in HEVs/EVs—A Comparative Study
March 27, 2023 (v1)
Subject: Energy Systems
Keywords: adaptive EKF SOC estimation, linear observer SOC estimation, lithium-ion cobalt battery, Matlab, Simscape, state of charge, state of energy
Estimating the state of charge (SOC) of Li-ion batteries is an essential task of battery management systems for hybrid and electric vehicles. Encouraged by some preliminary results from the control systems field, the goal of this work is to design and implement in a friendly real-time MATLAB simulation environment two Li-ion battery SOC estimators, using as a case study a rechargeable battery of 5.4 Ah cobalt lithium-ion type. The choice of cobalt Li-ion battery model is motivated by its promising potential for future developments in the HEV/EVs applications. The model validation is performed using the software package ADVISOR 3.2, widely spread in the automotive industry. Rigorous performance analysis of both SOC estimators is done in terms of speed convergence, estimation accuracy and robustness, based on the MATLAB simulation results. The particularity of this research work is given by the results of its comprehensive and exciting comparative study that successfully achieves all the... [more]
13. LAPSE:2023.19919
Smart and Renewable Energy System to Power a Temperature-Controlled Greenhouse
March 9, 2023 (v1)
Subject: Energy Systems
Keywords: battery storage systems, fuzzy logic controller, greenhouse, Matlab, multi-source power systems, PV plant, SEPIC converter, Simulink, wind plant
This paper presents the modeling and simulation of a Multi-Source Power System (MSPS)—composed of two renewable energy sources and supported by a Battery Energy Storage System (BESS)—to supply the ventilation and heating system for a temperature-controlled agricultural greenhouse. The first one is a photovoltaic (PV) generator connected to a DC/AC inverter and the second one is a wind turbine connected to a Permanent Magnet Synchronous Generator (PMSG). The temperature contribution in the model of the PV generator is deeply studied. A Maximum Power Point Tracking (MPPT) control based on fuzzy logic is used to drive a SEPIC converter to feed the maximum power to the greenhouse actuators. The operation of the actuators (ventilation and heating systems), on the basis of the mismatch between the internal temperature and the reference one, is controlled by a PI controller optimized by fuzzy logic, for more robust results. The simulation of the system is carried out in a Matlab/Simulink envi... [more]
14. LAPSE:2023.18314
3DHIP-Calculator—A New Tool to Stochastically Assess Deep Geothermal Potential Using the Heat-In-Place Method from Voxel-Based 3D Geological Models
March 8, 2023 (v1)
Subject: Process Design
Keywords: deep geothermal potential, Heat-In-Place, mapping, Matlab, recoverable heat
The assessment of the deep geothermal potential is an essential task during the early phases of any geothermal project. The well-known “Heat-In-Place” volumetric method is the most widely used technique to estimate the available stored heat and the recoverable heat fraction of deep geothermal reservoirs at the regional scale. Different commercial and open-source software packages have been used to date to estimate these parameters. However, these tools are either not freely available, can only consider the entire reservoir volume or a specific part as a single-voxel model, or are restricted to certain geographical areas. The 3DHIP-Calculator tool presented in this contribution is an open-source software designed for the assessment of the deep geothermal potential at the regional scale using the volumetric method based on a stochastic approach. The tool estimates the Heat-In-Place and recoverable thermal energy using 3D geological and 3D thermal voxel models as input data. The 3DHIP-Cal... [more]
15. LAPSE:2023.14754
Selected Mathematical Optimization Methods for Solving Problems of Engineering Practice
March 1, 2023 (v1)
Subject: Optimization
Keywords: aluminum anodic oxidation, constrained optimization, engineering optimization, mathematical optimization methods, Matlab, non-linear programming
Engineering optimization is the subject of interest for many scientific research teams on a global scale; it is a part of today’s mathematical modelling and control of processes and systems. The attention in this article is focused on optimization modelling of technological processes of surface treatment. To date, a multitude of articles are devoted to the applications of mathematical optimization methods to control technological processes, but the situation is different for surface treatment processes, especially for anodizing. We perceive their lack more, so this state has stimulated our interest, and the article contributes to filling the gap in scientific research in this area. The article deals with the application of non-linear programming (NLP) methods to optimise the process of anodic oxidation of aluminium using MATLAB toolboxes. The implementation of optimization methods is illustrated by solving a specific problem from engineering practice. The novelty of this article lies i... [more]
16. LAPSE:2023.14484
One Earth Climate Model—Integrated Energy Assessment Model to Develop Industry-Specific 1.5 °C Pathways with High Technical Resolution for the Finance Sector
March 1, 2023 (v1)
Subject: Energy Management
Keywords: industry specific 1.5 °C pathways, integrated energy assessment model, Matlab, one earth climate model, transport decarbonization
According to the IPCC, a global carbon budget of 400 GtCO2 is required to limit the temperature rise to 1.5 °C with a 67% likelihood by 2050. The finance industry is increasingly committed to ambitious climate targets. In this article, we describe the detailed methodology and energy model architecture of a MATLAB-based integrated energy assessment model for industry-specific 1.5 °C pathways, with a high technical resolution of target parameters as key performance indicators (KPIs). The additionality of OECM 2.0 is the high technical resolution in terms of the level of detail of industry-specific energy demand and supply parameters that can be modeled—a prerequisite to define industry-specific KPIs. We found that a database of industry-sector-specific energy demands and energy intensities, with a consistent methodology, is required to improve the accuracy of calculations in future research. We supplement the technical documentation with the results for a transport scenario.
17. LAPSE:2023.12774
Operation Control and Performance Analysis of an Ocean Thermal Energy Conversion System Based on the Organic Rankine Cycle
February 28, 2023 (v1)
Subject: Modelling and Simulations
Keywords: Aspen Plus, Matlab, ocean thermal energy, organic Rankine cycle
The development and utilization of marine renewable energy is an important measure for achieving energy conservation, emissions reduction and carbon neutrality. Ocean thermal energy is the most stable energy among all the types of marine renewable energy. This paper built a simulation model of an ocean thermal energy conversion system based on actual device specifications by Aspen and MATLAB and put forward a corresponding control strategy. The opening control signal of the control valve at the turbine inlet was the condenser inlet pressure in this paper, and the frequency control of the working fluid pump depended on the evaporating pressure and flow rate of the working fluid. This paper analyzed the key operating parameter changes of the system under different working conditions. According to the analysis results, the turbogenerator in this system was able to generate 50 kW power for about 8 months per year. The highest net output power of the Organic Rankine Cycle was 47.3 kW; the h... [more]
18. LAPSE:2023.10715
An All-Vanadium Redox Flow Battery: A Comprehensive Equivalent Circuit Model
February 27, 2023 (v1)
Subject: Energy Systems
Keywords: battery model, flow battery, Matlab, vanadium battery
In this paper, we propose a sophisticated battery model for vanadium redox flow batteries (VRFBs), which are a promising energy storage technology due to their design flexibility, low manufacturing costs on a large scale, indefinite lifetime, and recyclable electrolytes. Primarily, fluid distribution is analysed using computational fluid dynamics (CFD) considering only half-cells. Based on the analysis results, a novel model is developed in the MATLAB Simulink environment which is capable of identifying both the steady-state and dynamic characteristics of VRFBs. Unlike the majority of published studies, the inherent characteristics of the flow battery, such as shunt current, ion diffusion, and pumping energy consumption, are considered. Furthermore, simplified charge transfer resistance (CTR) is taken into account based on electrochemical impedance spectroscopy (EIS) measurement results. The accuracy of the model was determined by comparing the simulation results generated by the equiv... [more]
19. LAPSE:2023.9643
Identification of Lightning Overvoltage in Unmanned Aerial Vehicles
February 27, 2023 (v1)
Subject: System Identification
Keywords: aircrafts, generator, lightning, Matlab
This paper presents research on the model developed in the Matlab environment for simulating effects of overvoltage in an unmanned aerial vehicle (UAV) upon lightning discharge. They are based on transmittance obtained from voltage surge impulse measured in drone circuits. Overvoltage waveforms were measured at the input and output of different parts of the machine. It was then possible to calculate the transmittance of those (chosen) circuits. The motors, supply system, communication lines, and sensors were primarily tested. Both positive and negative polarization of the surge pulse were used and compared. The shape of pulse, is standardized by international norms for avionics tests (RTCA DO-160). The special surge generators were used to prepare the same repetition of each pulse (for all measurements). The simplified model of surge pulses propagation in drone circuits was prepared in Matlab. The differential between direct and step-by-step paths of pulse propagation in some connected... [more]
20. LAPSE:2023.7174
Response Surface Methodology Analysis of Pyrolysis Reaction Rate Constants for Predicting Efficient Conversion of Bulk Plastic Waste into Oil and Gaseous Fuels
February 24, 2023 (v1)
Subject: Process Design
Keywords: activation energy, design expert, frequency factor, Matlab, rate constant, RSM
The growing production of plastic waste and improper dumping after use has become a worldwide challenge. This waste is a substantial source of petroleum and can be effectively converted into pyrolytic oil and other useful products. A statistical prediction of the rate constants is essential for optimizing pyrolysis process parameters, such as activation energy (Ea), frequency factor (Ao), temperature (T), and kinetic rate constants (k). In this research, we utilized Box−Behnken using RSM with Design Expert software to predict statistical rate constants at 500 °C and 550 °C. The efficiency of the predicted rate constants was investigated and compared to the findings of experimental rate constants extracted from the literature. At 500 °C, the estimated rate constants did not reveal a significant rise in the oil output since these constants promoted high gas yield. Compared to the experimental rate constants, statistically predicted rate constants at 550 °C demonstrated substantially high... [more]
21. LAPSE:2023.1681
A Non-Invasive Method for Measuring Bubble Column Hydrodynamics Based on an Image Analysis Technique
February 21, 2023 (v1)
Subject: System Identification
Keywords: bubble column reactors, bubble size distribution, gas holdup, hydrodynamics, image processing technique, Matlab, multiphase system
Bubble size and its distribution are the important parameters which have a direct impact on mass transfer in bubble column reactors. For this, a new robust image processing technique was presented for investigating hydrodynamic aspects and bubble behavior in real chemical or biochemical processes. The experiments were performed in a small-scale bubble column. The study was conducted for the wide range of clear liquid heights and superficial gas velocities. However, a major challenge in image analysis techniques is identification of overlapping or cluster bubbles. This problem can be overcome with the help of the proposed algorithm. In this respect, large numbers of videos were recorded using a high-speed camera. Based on detailed experiments, the gas−liquid dispersion area was divided into different zones. A foam region width was found as inversely proportional to the clear liquid height. An entry region width was found as directly proportional to the clear liquid height. Hydrodynamic... [more]
22. LAPSE:2022.0148
Source code for STORE model
Kildekode for STORE-modellen
November 15, 2022 (v2)
Subject: Biosystems
Keywords: Computational Biology, Dynamic Modelling, Matlab, Omentum, Particle Swarm Optimization, Stochastic Modelling, Vaccine
This is the source code for the STORE (STochasic Omentum REsponse) model. The model is used to simulate how naive T-cells in the omentum will prime and multiply during the expansion period (8 days) after a T-cell vaccination in a mouse.
This is the matlab source code used in the following paper:
Christian DA, Adams TA II, Smith TA, Shallberg LA, Theisen DJ, Phan AT, Abraha M, Perry J, Ruthel G, Clark JT, Murphy KM, Kedl, RM, Hunter CA. cDC1 coordinate innate and adaptive responses in the omentum required for T cell priming and memory. Science Immunology 7, eabq7432 (2022).
This is fixed legacy code used for the paper for scientific auditing and reproduction purposes. See paper for documentation.
This is the matlab source code used in the following paper:
Christian DA, Adams TA II, Smith TA, Shallberg LA, Theisen DJ, Phan AT, Abraha M, Perry J, Ruthel G, Clark JT, Murphy KM, Kedl, RM, Hunter CA. cDC1 coordinate innate and adaptive responses in the omentum required for T cell priming and memory. Science Immunology 7, eabq7432 (2022).
This is fixed legacy code used for the paper for scientific auditing and reproduction purposes. See paper for documentation.
23. LAPSE:2019.1534
Hybrid Photovoltaic Systems with Accumulation—Support for Electric Vehicle Charging
December 10, 2019 (v1)
Subject: Energy Management
Keywords: accumulation, electric vehicle, fast charging stations, hybrid energy system, Matlab
The paper presents the concept of a hybrid power system with additional energy storage to support electric vehicles (EVs) charging stations. The aim is to verify the possibilities of mutual cooperation of individual elements of the system from the point of view of energy balances and to show possibilities of utilization of accumulation for these purposes using mathematical modeling. The description of the technical solution of the concept is described by a mathematical model in the Matlab Simulink programming environment. Individual elements of the assembled model are described in detail, together with the algorithm of the control logic of charging the supporting storage system. The resulting model was validated via an actual small-scale hybrid system (HS). Within the outputs of the mathematical model, two simulation scenarios are presented, with the aid of which the benefits of the concept presented were verified.
24. LAPSE:2019.1266
Simulation of Ion Exchange Resin with Finite Difference Methods
December 9, 2019 (v1)
Subject: Modelling and Simulations
Keywords: finite difference method, ion exchange, Matlab, Simulation
Ion exchange resin is used to remove potentially corrosive impurities from coolant in the first circuit of a nuclear power plant. After one operational cycle, the used and unused resin in the mixed bed is discarded as solid waste. The aim of this work is to create a mathematical model to predict the operational cycle time of the mixed bed resin for reducing unused resin discharge. A partial differential equation (PDE) was set up with the conservation of matter. A finite difference method was used to solve the PDE. Matlab was the programming and calculating tool used in this work. The data from solution were obtained at different time and space nodes. The model was then verified experimentally using different ions on exchange columns. Concentrations of K+, Mn2+, and Cl- were calculated to verify the validation of the model by comparing it with experimental data. The calculated values showed good consistency with the experimental value.
25. LAPSE:2019.0971
Illustrating Molecular-Level Phenomena and Molecular Simulation Techniques with Commonly Used Software
August 24, 2019 (v1)
Subject: Education
Keywords: Chemical Reaction Engineering, Intermolecular Forces, Matlab, Microsoft Excel, Molecular simulations, Molecular-level phenomena, Monte Carlo, Python, Quantum Simulations, WebMO
While topics in the chemical engineering curriculum generally involve the macroscale, e.g., focusing on process design and optimizations, many of the grand challenges facing chemical engineers today involve molecular level chemistry. Having an appreciation for molecular-level phenomena will better prepare chemical engineers to handle problems in energy, water, food, catalysis, advanced materials, and other fields. In this presentation, we discuss homework/project problems that we have developed for use in the Material and Energy Balances, Separations, Kinetics, and Thermodynamics courses that explore molecular level phenomena and molecular-level simulation approaches. Specifically, these problems focus on intermolecular interactions, connections between molecular configurations and macroscopic observables, how molecular level properties control material performance, and simulation strategies that enable exploration of the molecular level. An aim of the assignments is to demonstrate sim... [more]