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Records with Subject: Modelling and Simulations
5522. LAPSE:2021.0096
Calculating the Binary Tortuosity in DEM-Generated Granular Beds
March 1, 2021 (v1)
Subject: Modelling and Simulations
Keywords: A-Star Algorithm, binary tortuosity, Discrete Element Method, granular beds, Path Searching Algorithm, porous media
In this paper, a methodology of calculating the tortuosity in three-dimensional granular beds saved in a form of binary geometry with the application of the A-Star Algorithm and the Path Searching Algorithm is presented. The virtual beds serving as examples are prepared with the use of the Discrete Element Method based on data of real, existing samples. The obtained results are compared with the results described in other papers (obtained by the use of the Lattice Boltzmann Method and the Path Tracking Method) as well as with the selected empirical formulas found in the literature. It was stated in the paper that the A-Star Algorithm gives values similar (but always slightly underestimated) to the values obtained via approaches based on the Lattice Boltzmann Method or the Path Tracking Method. In turn, the Path Searching Algorithm gives results in the same value range as popular empirical formulas and additionally it is approximately two times faster than the A-Star Algorithm.
5523. LAPSE:2021.0094
Numerical Study on the Influence of Step Casing on Cavitating Flows and Instabilities in Inducers with Equal and Varying Pitches
March 1, 2021 (v1)
Subject: Modelling and Simulations
Keywords: cavitating flow and instabilities, inducer, step casing, varying pitch
It is known that cavitating flow characteristics and instabilities in inducers can greatly impact the safety and stability of a liquid rocket. In this paper, step casing optimization design (Model OE and Model AE) was carried out for two three-bladed inducers with an equal (Model O) and a varying pitch (Model A), respectively. The unsteady cavitation flow field and accompanied instabilities were studied via numerical simulations. Reductions of the cavity size and fluctuation were observed in cases with a step casing. A significant difference in cavity structures was seen as well. Referring to the pressure distributions on the blades and details of the flow field, the mechanism of cavitation suppression was revealed. This work provides a feasible and convenient method in engineering practice for optimizing the characteristic of the cavitating flow field and instabilities for the inducer.
5524. LAPSE:2021.0092
Large Eddy Simulations of Reactive Mixing in Jet Reactors of Varied Geometry and Size
March 1, 2021 (v1)
Subject: Modelling and Simulations
Keywords: Computational Fluid Dynamics, confined impinging jet reactors, large eddy simulation, Mixing, parallel chemical reactions
We applied large eddy simulation (LES) to predict the course of reactive mixing carried out in confined impinging jet reactors (CIJR). The reactive mixing process was studied in a wide range of flow rates both experimentally and numerically using computational fluid dynamics (CFD). We compared several different reactor geometries made in different sizes in terms of both reaction yields and mixing efficiency. Our LES model predictions were validated using experimental data for the tracer concentration distribution and fast parallel chemical test reactions, and compared with the k-ε model supplemented with the turbulent mixer model. We found that the mixing efficiency was not affected by the flow rate only at the highest tested Reynolds numbers. The experimental results and LES predictions were found to be in good agreement for all reactor geometries and operating conditions, while the k-ε model well predicted the trend of changes. The CFD method used, i.e., the modeling approach using c... [more]
5525. LAPSE:2021.0081
CFD-DEM Simulation of a Coating Process in a Fluidized Bed Rotor Granulator
February 22, 2021 (v1)
Subject: Modelling and Simulations
Keywords: capillary force, CFD-DEM simulation, coating model, drying process, fluidized bed rotor granulator, viscous force, wet particle
Coating of particles is a widely used technique in order to obtain the desired surface modification of the final product, e.g., specific color or taste. Especially in the pharmaceutical industry, rotor granulators are used to produce round, coated pellets. In this work, the coating process in a rotor granulator is investigated numerically using computational fluid dynamics (CFD) coupled with the discrete element method (DEM). The droplets are generated as a second particulate phase in DEM. A liquid bridge model is implemented in the DEM model to take the capillary and viscous forces during the wet contact of the particles into account. A coating model is developed, where the drying of the liquid layer on the particles, as well as the particle growth, is considered. The simulation results of the dry process compared to the simulations with liquid injection show an important influence of the liquid on the particle dynamics. The formation of liquid bridges and the viscous forces in the li... [more]
5526. LAPSE:2021.0073
A Multi-Scale Approach to Modeling the Interfacial Reaction Kinetics of Lipases with Emphasis on Enzyme Adsorption at Water-Oil Interfaces
February 22, 2021 (v1)
Subject: Modelling and Simulations
Keywords: enzymatic hydrolysis, interfacial kinetics modeling, lipases, protein adsorption
The enzymatic hydrolysis of triglycerides with lipases (EC 3.1.1.3.) involves substrates from both water and oil phases, with the enzyme molecules adsorbed at the water-oil (w/o) interface. The reaction rate depends on lipase concentration at the interface and the available interfacial area in the emulsion. In emulsions with large drops, the reaction rate is limited by the surface area. This effect must be taken into account while modelling the reaction. However, determination of the interfacial saturation is not a trivial matter, as enzyme molecules have the tendency to unfold on the interface, and form multi-layer, rendering many enzyme molecules unavailable for the reaction. A multi-scale approach is needed to determine the saturation concentration with specific interfacial area so that it can be extrapolated to droplet swarms. This work explicitly highlights the correlation between interfacial adsorption and reaction kinetics, by integration of the adsorption kinetics into the enzy... [more]
5527. LAPSE:2021.0065
Experimental and Numerical Study on Hydraulic Performance of Chevron Brazed Plate Heat Exchanger at Low Reynolds Number
February 22, 2021 (v1)
Subject: Modelling and Simulations
Keywords: analysis, brazed plate heat exchanger, Computational Fluid Dynamics, corrugated, Darcy friction factor, low Reynolds number, pressure drop
Few experiments have been performed to investigate the hydraulic performance in a chevron brazed plate heat exchanger (BPHE) with the narrow channel at lower Reynolds number. The hydraulic characteristics of seven types of chevron BPHEs were investigated experimentally and numerical simulation revealed the effects of structural parameters on hydraulic performances. The correlations between friction factor f and Re were fitted out based on more than 500 sets of pressure drop data. The research results show that there is a power-law between f and Re; which has a similar trend but a different amplitude for different plates, and the exponent of the power-law could be approximate to a constant. Numerical results show that the pressure drop Δp is positively correlated with the corrugated angle and spacing, however, negatively correlated with the corrugated height. Research on the hydraulic performance is significant for the optimal design of BPHE.
5528. LAPSE:2021.0040
Study on the Law of Diesel Oil Carrying Water in Lanzhou−Chengdu−Chongqing Product Oil Pipeline Based on Large Eddy Simulation
February 22, 2021 (v1)
Subject: Modelling and Simulations
Keywords: flow pattern, Lanzhou–Chengdu–Chongqing product oil pipeline, LES, VOF, water carrying capacity of oil
Water accumulation at the bottom of the product oil pipeline will lead to corrosion damage to the pipeline. The study on water carrying laws of refined oil could provide a reference for the safe operation of the pipeline. In this paper, the actual size of Lanzhou−Jiangyou section of Lanzhou−Chengdu−Chongqing pipeline was taken as the pipeline size. The volume of fluid (VOF) model of oil-water two-phase flow based on large eddy simulation (LES) was established. The numerical simulation of the water-carrying behavior of the product oil in the inclined pipeline was carried out. The LES-based two-phase flow model can capture the characteristics of stratified flow, wavy stratified flow, and dispersed flow under various operating conditions. The model was applied to simulate the water carrying process under various oil inlet velocities and the inclined pipe angles. The results show that as the pipeline inclined angle is 10~20° and the oil inlet velocity is 0.66 m/s, the flow patterns in the... [more]
5529. LAPSE:2021.0035
Modeling the Effect of Scrap on the Electrical Energy Consumption of an Electric Arc Furnace
February 22, 2021 (v1)
Subject: Modelling and Simulations
Keywords: Electric Arc Furnace, electrical energy consumption, scrap melting, statistical modeling
The melting time of scrap is a factor that affects the Electrical Energy (EE) consumption of the Electric Arc Furnace (EAF) process. The EE consumption itself stands for most of the total energy consumption during the process. Three distinct representations of scrap, based partly on the apparent density and shape of scrap, were created to investigate the effect of scrap on the accuracy of a statistical model predicting the EE consumption of an EAF. Shapley Additive Explanations (SHAP) was used as a tool to investigate the effects by each scrap category on each prediction of a selected model. The scrap representation based on the shape of scrap consistently resulted in the best performing models while all models using any of the scrap representations performed better than the ones without any scrap representation. These results were consistent for all four distinct and separately used cleaning strategies on the data set governing the models. In addition, some of the main scrap categorie... [more]
5530. LAPSE:2021.0032
Evaluation of Water Hammer for Seawater Treatment System in Offshore Floating Production Unit
February 22, 2021 (v1)
Subject: Modelling and Simulations
Keywords: method of characteristics, seawater treatment system, valve flow coefficient, water hammer
Water hammer can result in the rupture of pipes, and significant damage to pipe supports is inevitable during the operation of an offshore plant. In this study, the dynamic behaviors of the water hammer caused by closing valves and starting pumps for the seawater treatment system were evaluated by using the 1D numerical simulation model based on the method of characteristics. Before conducting an analysis of a complex piping network, the 1D numerical simulation tools were validated by a comparison between the numerical results and the results from both static and transient experiments that have been conducted in other studies. For the case study, the effects of valve flow characteristics and valve closing time on surge pressure were investigated, and the equal percentage butterfly valve was recommended in order to reduce the surge pressure with a shorter valve closure time and lower weight compared to other valve types.
5531. LAPSE:2021.0018
Numerical Simulations of Molten Breakup Behaviors of a de Laval-Type Nozzle, and the Effects of Atomization Parameters on Particle Size Distribution
February 3, 2021 (v1)
Subject: Modelling and Simulations
Keywords: breakup, de Laval-type nozzle, discrete particle model, gas atomization, particle size distribution
In this work, an atomizer with a de Laval-type nozzle is designed and studied by commercial computational fluid dynamics (CFD) software, and the secondary breakup process during atomization is simulated by two-way coupling and the discrete particle model (DPM) using the Euler-Lagrange method. The simulation result demonstrates that the gas flow patterns greatly change with the introduction of liquid droplets, which clearly indicates that the mass loading effect is quite significant as a result of the gas-droplet interactions. An hourglass shape of the cloud of disintegrating molten metal particles is observed by using a stochastic tracking model. Finally, this simulation approach is used for the quantitative evaluation of the effects of altering the atomizing process conditions (gas-to-melt ratio, operating pressure P, and operating gas temperature T) and nozzle geometry (protrusion length h, half-taper angle α, and gas slit nozzle diameter D) on the particle size distribution of the p... [more]
5532. LAPSE:2021.0017
Analysis of Influence of Floating-Deck Height on Oil-Vapor Migration and Emission of Internal Floating-Roof Tank Based on Numerical Simulation and Wind-Tunnel Experiment
February 3, 2021 (v1)
Subject: Modelling and Simulations
Keywords: diffusion, evaporation loss, internal floating-roof tank, numerical simulation, wind tunnel experiment
Internal floating-roof tanks (IFRTs) are widely used to store light oil and chemical products. However, if the annular-rim gap around the floating deck becomes wider due to abrasion and aging of the sealing arrangement, the static breathing loss from the rim gap will be correspondingly aggravated. To investigate the oil-vapor migration and emissions from an IFRT, the effects of varying both the floating-deck height and wind speed on the oil-vapor diffusion were analyzed by performing numerical simulations and wind-tunnel experiments. The results demonstrate that the gas space volume and the wind speed of an IFRT greatly influence the vapor-loss rate of the IFRT. The larger the gas space volume, the weaker the airflow exchange between the inside and outside of the tank, thereby facilitating oil-vapor accumulation in the gas space of the tank. Furthermore, the loss rate of the IFRT is positively correlated with wind speed. Meanwhile, negative pressures and the vortexes formed on the leew... [more]
5533. LAPSE:2021.0011
Numerical Study of the Filling Process of a Liquid Hydrogen Storage Tank under Different Sloshing Conditions
February 3, 2021 (v1)
Subject: Modelling and Simulations
Keywords: gas-liquid phase change, liquid hydrogen storage tank, microgravity, no-vent fill, sloshing, three-dimensional numerical model
Cryogenic vessels are widely used in many areas, such as liquefied natural gas (LNG), aerospace, and medical fields. A suitable filling method is one of the prerequisites for the effective use of cryogenic containers. In this study, the filling process for the sloshing condition of a liquid hydrogen storage tank is numerically simulated and analyzed by coupling the sloshing model and the phase-change model. The effects of different sloshing conditions during the filling process are investigated by changing the amplitude and frequency of the sloshing. Within the scope of this study, there is a critical value for the effect of sloshing conditions on the pressure curve during the filling process. The critical value corresponds to a frequency f equal to 3 Hz and an amplitude A equal to 0.03 m. According to the simulation results, when the sloshing exceeds the critical value, the internal pressure curve of the storage tank increases significantly. Under microgravity conditions, within the s... [more]
5534. LAPSE:2020.1272
Evaluation of the Turbulence Model Influence on the Numerical Simulation of Cavitating Flow with Emphasis on Temperature Effect
December 22, 2020 (v1)
Subject: Modelling and Simulations
Keywords: cavitating flow, thermal effect, thermosensitive fluid, turbulence model
The aim of this paper is to investigate the influence of different turbulence models (k−ε, RNG k−ε, and SST k−ω) on the numerical simulation of cavitating flow in thermosensitive fluid. The filter-based model and density correction method were employed to correct the turbulent viscosity of the three turbulence models. Numerical results obtained were compared to experimental ones which were conducted on the NACA0015 hydrofoil at different temperatures. The applicability of the numerical solutions of different turbulence model was studied in detail. The modified RNG k−ε model has higher accuracy in the calculation of cavitating flow at different temperatures.
5535. LAPSE:2020.1267
Experimental and Numerical Investigation on Improved Design for Profiled Freezing-tube of FSPR
December 22, 2020 (v1)
Subject: Modelling and Simulations
Keywords: freeze-sealing pipe roof method, freezing tube, improved design, numerical simulation, scaled model test, temperature field
The freeze-sealing pipe roof (FSPR) method, which combines the pipe roof method (PRM) with the artificial ground freezing (AGF) method, has been successfully utilized for the first time in the Gongbei Tunnel Project in China. During the construction process, there have been practical problems such as difficulty in welding of the profiled freezing-tube, easy leakage of refrigerant, and working environment pollution, which bring difficulties to the tunnel construction and may affect the further promotion of this new method in the future. To address these problems, a method of placing double circular freezing-tubes on the inner wall of the hollow pipe and wrapped with cement mortar was put forward to replace the welding profiled freezing-tube in the actual project. By designing a scaled model test, the feasibility and freezing effect of this improved design were verified. The corresponding numerical calculation model was established to study the distribution characteristics and difference... [more]
5536. LAPSE:2020.1259
Solid Particle Erosion Behaviour and Protective Coatings for Gas Turbine Compressor Blades—A Review
December 22, 2020 (v1)
Subject: Modelling and Simulations
Keywords: compressor blades surface, cycle efficiency, erosion models, gas turbine engines, SPE
Gas turbines (GTEs) are often utilised in harsh environments where the GT components, including compressor vanes and rotor blades, are subject to erosion damage by sand and dust particles. For instance, in a desert environment, the rate of damage made by solid particles erosion (SPE) becomes severe, and therefore results in degradation to the GTE parts, lowering the cycle efficiency, reducing the device lifetime, and increasing the overall cost of the operation. As such, understanding the erosion mechanism caused by solid particles and the effects associated with it is crucial for selecting the appropriate countermeasures and maintaining the system performance. This review paper provides a survey of the available studies on SPE effects on GTEs and surface protective coatings. Firstly, the ductile and brittle SPE mechanism is presented, as well as the ductile-brittle transition region. Then, an in-depth focus on the parameters associated with the SPE, such as particles properties and im... [more]
5537. LAPSE:2020.1258
Material Point Method Simulation of the Equation of State of Polymer-Bonded Explosive under Impact Loading at Mesoscale
December 22, 2020 (v1)
Subject: Modelling and Simulations
Keywords: equation of state, impact loading, material point method, mesoscale numerical simulation, polymer-bonded explosives
Mesoscale simulation using the material point method (MPM) was conducted to study the pressure−volume (PV) variations of Octahydro-1,3,5,7-Tetranitro-1,2,3,5-Tetrazocine (HMX)/Estane polymer-bonded explosive (PBX) under impact loading. The PV isotherms and Hugoniot data were calculated for the different porosities and binder volume fractions. The PV isotherms were used to determine the parameters for the Birch− Murnaghan equation of state (EOS) for the PBX. From the EOS, the isothermal bulk modulus (K0) and its pressure derivative (K′0) were calculated. Additionally, the pseudo particle velocity and pseudo shock velocity variations were used to obtain the bulk wave speed c and dimensionless coefficient s for the Mie−Grüneisen EOS. The simulations provide an alternative approach for determining an EOS that is consistent with experimental observations.
5538. LAPSE:2020.1257
A General Review of the Current Development of Mechanically Agitated Vessels
December 22, 2020 (v1)
Subject: Modelling and Simulations
Keywords: agitated vessel, fluid mixing, rotary mixer, stirred tank
The mixing process in a mechanically agitated vessel is a widespread phenomenon which plays an important role among industrial processes. In that process, one of the crucial parameters, the mixing efficiency, depends on a large number of geometrical factors, as well as process parameters and complex interactions between the phases which are still not well understood. In the last decade, large progress has been made in optimisation, construction and numerical and experimental analysis of mechanically agitated vessels. In this review, the current state in this field has been presented. It shows that advanced computational fluid dynamic techniques for multiphase flow analysis with reactions and modern experimental techniques can be used with success to analyse in detail mixing features in liquid-liquid, gas-liquid, solid-liquid and in more than two-phase flows. The objective is to show the most important research recently carried out.
5539. LAPSE:2020.1234
Heat and Mass Transfer during Lignocellulosic Biomass Torrefaction: Contributions from the Major Components—Cellulose, Hemicellulose, and Lignin
December 17, 2020 (v1)
Subject: Modelling and Simulations
Keywords: biomass major components, biomass torrefaction, numerical simulation, packed bed reactor, reaction enthalpy
The torrefaction of three representative types of biomass—bamboo, and Douglas fir and its bark—was carried out in a cylindrical-shaped packed bed reactor under nitrogen flow at 573 K of the reactor wall temperature. As the thermal energy for the torrefaction was supplied from the top and the side of the bed, the propagation of the temperature profile of the bed is a crucial factor for discussing and improving the torrefaction reactor performance. Therefore, the temperature and gas flow rate (vector) profiles throughout the bed were calculated by model simulation so as to scrutinize this point. The measured temperature at a certain representative location (z = 30 mm and r = 38 mm) of the bed was well reproduced by the simulation. The volume faction of the bed at temperatures higher than 500 K at 75 min was 0.89, 0.85, and 0.99 for bamboo, and Douglas fir and its bark, respectively. It was found that the effective thermal conductivity is the determining factor for this difference. The he... [more]
5540. LAPSE:2020.1233
Investigation on Unsteady Flow Characteristics in an Axial-Flow Fan under Stall Conditions
December 17, 2020 (v1)
Subject: Modelling and Simulations
Keywords: axial-flow fan, incidence angle, modal and spike disturbance, rotating stall, unsteady flow characteristics, wavelet analysis
Based on Shear Stress Transport (SST) turbulence model for unsteady simulation of an axial-flow fan, this paper studies the time-frequency information in the hump region, and investigates the disturbance information of spike and modal wave under different flow coefficients based on continuous wavelet transform (CWT). The results show that before the hump point, the low-frequency modal wave occupies the main disturbance form and circularly propagates at 1/10 of the rotor speed, and the axial-flow fan does not enter the stall stage; while after the flow coefficient reduces to the hump point, the spike wave with higher frequency replaces the modal wave as the main disturbance mode while the axial-flow fan enters the stall stage. Through in-depth investigation of unsteady flow characteristics under the hump point, it is found that after experiencing the emerging spike, with the sharp increase of incidence angle, some flow distortions appear on the intake surface, and further induce some fl... [more]
5541. LAPSE:2020.1198
Numerical Investigation of a Portable Incinerator: A Parametric Study
December 17, 2020 (v1)
Subject: Modelling and Simulations
Keywords: combustion, computational fluid dynamics (CFD), parametric study, portable incinerator
The application of incinerators for the municipal solid waste (MSW) is growing due to the ability of such instruments to produce energy and, more specifically, reduce waste volume. In this paper, a numerical simulation of the combustion process with the help of the computational fluid dynamics (CFD) inside a portable (mobile) incinerator has been proposed. Such work is done to investigate the most critical parameters for a reliable design of a domestic portable incinerator, which is suitable for the Iranian food and waste culture. An old design of a simple incinerator has been used to apply the natural gas (NG), one of the available cheap fossil fuels in Iran. After that, the waste height, place of the primary burner, and the flow rate of the cooling air inside the incinerator, as the main parameters of the design, are investigated. A validation is also performed for the mesh quality test and the occurrence of the chemical reactions near the burner of the incinerator. Results proved th... [more]
5542. LAPSE:2020.1197
Temperature Variation at Solid-Fluid Interface of Thin Film Lubricated Contact Problems
December 17, 2020 (v1)
Subject: Modelling and Simulations
Keywords: FEM, film, lubrication, Simulation, TEHD, temperature, thin, variation
Many calculating methods have been already developed for solving contact problems of parts such as gears, cams, and followers under fluid film lubrication conditions considering the temperature and pressure dependence. Similarly, the determination of the elasto-hydrodynamic pressure distribution the processes taking place in the lubricant and the contacting bodies, as well as in their environment, have to be dealt with simultaneously for the determination of the temperature field. A system of equation for the modelling of thermo-elastohydrodynamic lubrication between two contacting bodies containing hydrodynamic, thermodynamic, and strength problems is a highly non-linear system which becomes even more so if the temperature and pressure dependence of the material properties are considered. To solve this system, scientists started to use the finite element formulation in the 1960s and it was found to be a promising and reliable method. Earlier, the lubrication analysts used only the h-v... [more]
5543. LAPSE:2020.1193
Numerical Modeling of Equal and Differentiated Gas Injection in Ladles: Effect on Mixing Time and Slag Eye
December 17, 2020 (v1)
Subject: Modelling and Simulations
Keywords: dual gas injection, mixing time, numerical model, secondary refining, slag eye
Ladle refining plays a crucial role in the steelmaking process, in which a gas stream is bubbled through molten steel to improve the rate of removal of impurities and enhance the transport phenomena that occur in a metallurgical reactor. In this study, the effect of dual gas injection using equal (50%:50%) and differentiated (75%:25%) flows was studied through numerical modeling, using computational fluid dynamics (CFD). The effect of gas flow rate and slag thickness on mixing time and slag eye area were studied numerically and compared with the physical model. The numerical model agrees with the physical model, showing that for optimal performance the ladle must be operated using differentiated flows. Although the numerical model can predict well the hydrodynamic behavior (velocity and turbulent kinetic energy) of the ladle, there is a deviation from the experimental mixing time when using both equal and differentiated gas injection at a high gas flow rate and a high slag thickness. T... [more]
5544. LAPSE:2020.1191
Analysis of Power Input of an In-Line Rotor-Stator Mixer for Viscoplastic Fluids
December 17, 2020 (v1)
Subject: Modelling and Simulations
Keywords: Herschel–Bulkley model, in-line rotor-stator mixer, laminar regime, Otto-Metzner coefficient, power draw
In this work, the power draw and shear profile of a novel in-line rotor-stator mixer were studied experimentally and the laminar flow regime was simulated. The power draw of the rotor-stator mixer was investigated experimentally using viscoplastic shear-thinning fluid and the results of the obtained power consumptions were verified through simulations. The power draw constant and Otto-Metzner coefficient were determined from the result of experimental data and through simulations. A new method is suggested for the determination of the Otto-Metzner coefficient for the Herschel−Bulkley model and the term efficiency is introduced. It was shown that the proposed method can be applied successfully for the prediction of the Otto-Metzner coefficient for the mixing of viscoplastic shear-thinning fluids. The effect of geometry and rotor speed on power consumption and shear rate profile in the investigated mixer is discussed from the results of the simulations. It was found that numerical method... [more]
5545. LAPSE:2020.1178
Numerical Analysis of the Flow around Two Square Cylinders in a Tandem Arrangement with Different Spacing Ratios Based on POD and DMD Methods
December 17, 2020 (v1)
Subject: Modelling and Simulations
Keywords: dynamic mode decomposition, flow characteristics, numerical analysis, proper orthogonal decomposition, two square cylinders
To more clearly understand the changes in flow characteristics around two square cylinders with different spacing ratios, the main mode of the flow field was extracted by using the Proper Orthogonal Decomposition (POD) and Dynamic Mode Decomposition (DMD) methods. The changes in the main mode of the flow field at different spacing ratios and the difference of the time series were analyzed and compared. This processing can separate the mixed information in the flow field and obtain the dominant modes in the flow field. These main modes can clearly reflect the dominant flow characteristics in the flow field. The analysis results show that when L/D = 2, the flow field structure is consistent with the flow field around a single square cylinder. When L/D = 2.5−3.5, the vortex shedding from upstream cylinders combines with the vortex near the downstream cylinders. This mutual coupling causes a significant change in the drag coefficient value of the downstream cylinder. When L/D = 4, the main... [more]
5546. LAPSE:2020.1168
Quantum Chemical Study on the Influence of Dodecyl Trimethyl Ammonium Bromide on the CH4 Adsorption of Coal
November 24, 2020 (v1)
Subject: Modelling and Simulations
Keywords: adsorption energies, CH4 adsorption, density functional theory, quantum chemistry
The adsorption of dodecyl trimethyl ammonium bromide (DTAB) on coal can affect the wettability of coal and change the water absorption of coal. After DTAB treatment, the change in the CH4 adsorption capacity of coal is worth further study. To reveal the microscopic mechanism of the influence of DTAB on the CH4 adsorption capacity of coal, we employed the density functional theory (DFT) with the 6-311 G (d, p) basis set. DFT-based computations interpreted the adsorption process of CH4 and DTAB on coal molecules and determined the stable structure, adsorption distance, Mulliken overlapping populations, and adsorption energies of the two adsorption configurations. The results showed that the adsorption energies of CH4 and DTAB on the molecular model of coal were 2.15 and 42.69 kJ/mol and the adsorption stability distances were 0.261 and 0.238 nm, respectively. The DTAB−coal configuration was more stable than the CH4−coal configuration. When there was competitive adsorption between DTAB an... [more]
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