Molecular simulation study of the microstructures and properties of pyridinium ionic liquid[HPy][BF_(4)]mixed with acetonitrile

The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid[HPy][BF_(4)]and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this work.The following properties were determined:density,self-diffusion coefficient,excess molar volume,and radial distribution function.The results show that with an increase in the mole fraction of[HPy][BF_(4)],the self-diffusion coefficient decreases.Additionally,the excess molar volume initially decreases,reaches a minimum,and then increases.The rules of radial distribution functions(RDFs)of characteristic atoms are different.With increasing the mole fraction of[HPy][BF_(4)],the first peak of the RDFs of HA1-F decreases,while that of CT6-CT6 rises at first and then decreases.This indicates that the solvent molecules affect the polar and non-polar regions of[HPy][BF_(4)]differently.

Simulation of liquid cone formation on the tip apex of indium field emission electric propulsion thrusters

Field emission electric propulsion(FEEP) thrusters possess excellent characteristics, such as high specific impulse, low power requirements, compact size and precise pointing capabilities,making them ideal propulsion devices for micro-nano satellites. However, the detection of certain aspects, such as the evolution process of the liquid cone and the physical quantities at the cone apex, proves challenging due to the minute size of the needle tip and the vacuum environment in which they operate. Consequently, this paper introduces a computational fluid dynamics(CFD) model to gain insight into the formation process of the liquid cone on the tip apex of indium FEEP. The CFD model is based on electrohydrodynamic(EHD) equations and the volume of fluid(VOF) method. The entire cone formation process can be divided into three stages, and the time-dependent characteristics of the physical quantities at the cone apex are investigated. The influences of film thickness, apex radius size and applied voltage are compared.The results indicate a gradual increase in the values of electrostatic stress and surface tension stress at the cone apex over an initial period, followed by a rapid escalation within a short duration.Apex configurations featuring a small radius, thick film and high voltage exhibit a propensity for liquid cone formation, and the cone growth time decreases as the film thickness increases.Moreover, some unstable behavior is observed during the cone formation process.

Full Dynamic Model for Liquid Sloshing Simulation in Cylindrical Tank Shape

This study presents a comprehensive full dynamic model designed for simulating liquid sloshing behavior within cylindrical tank structures. The model employs a discretization approach, representing the liquid as a network of interconnected spring-damper-mass systems. Key aspects include the adaptation of liquid discretization techniques to cylindrical lateral cross-sections and the calculation of stiffness and damping coefficients. External forces, simulating various vehicle maneuvers, are also integrated into the model. The resulting system of equations is solved using Maple Software with the Runge-Kutta-Fehlberg method. This model enables accurate prediction of liquid displacement and pressure forces, offering valuable insights for tank design and fluid dynamics applications. Ongoing refinement aims to broaden its applicability across different liquid types and tank geometries.

Simulation study on non-linear effects of initial melt temperatures on microstructures during solidification process of liquid Mg_7Zn_3 alloy

The non-linear effects of different initial melt temperatures on the microstructure evolution during the solidification process of liquid Mg7Zn3 alloys were investigated by molecular dynamics simulation, The microstructure transformation mechanisms were analyzed by several methods. The system was found to be solidified into amorphous structures from different initial melt temperatures at the same cooling rate of 1×10^12 K/s, and the 1551 bond-type and the icosahedron basic cluster （12 0 12 0 ） played a key role in the microstructure transition. Different initial melt temperatures had significant effects on the final microstructures. These effects only can be clearly observed below the glass transition temperature Tg; and these effects are non-linearly related to the initial melt temperatures, and fluctuated in a certain range. However, the changes of the average atomic energy of the systems are still linearly related with the initial melt temperatures, namely, the higher the initial melt temperature is, the more stable the amorphous structure is and the stronger the glass forming ability will be.

A simulation study of microstructure evolution during solidification process of liquid metal Ni

A molecular dynamics simulation study has been performed for the microstructure evolution in a liquid metal Ni system during crystallization process at two cooling rates by adopting the embedded atom method （EAM） model potential. The bond-type index method of Honeycutt-Andersen （HA） and a new cluster-type index method （CTIM-2） have been used to detect and analyse the microstructures in this system. It is demonstrated that the cooling rate plays a critical role in the microstructure evolution： below the crystallization temperature Tc, the effects of cooling rate are very remarkable and can be fully displayed. At different cooling rates of 2.0 × 10^13 K·s^-1 and 1.0 × 10^12 K·s^-1, two different kinds of crystal structures are obtained in the system. The first one is the coexistence of the hcp （expressed by （12 0 0 0 6 6） in CTIM-2） and the fcc （12 0 0 0 12 0） basic clusters consisting of 1421 and 1422 bond-types, and the hcp basic cluster becomes the dominant one with decreasing temperature, the second one is mainly the fcc （12 0 0 0 12 0） basic clusters consisting of 1421 bond-type, and their crystallization temperatures Tc would be 1073 and 1173 K, respectively.

Control performance comparison between tuned liquid damper and tuned liquid column damper using real-time hybrid simulation

Tuned liquid damper (TLD) and tuned liquid column damper (TLCD) are two types of passive control devices that are widely used in structural control. In this study, a real-time hybrid simulation (RTHS) technique is employed to investigate the diff erence in control performance between TLD and TLCD. A series of RTHSs is presented with the premise of the same liquid length, mass ratio, and structural parameters. Herein, TLD and TLCD are physically experimented, and controlled structures are numerically simulated. Then, parametric studies are performed to further evaluate the diff erent performance between TLD and TLCD. Experimental results demonstrate that TLD is more eff ective than TLCD under diff erent amplitude excitations.

Effect of an external electric field on liquid water using molecular dynamics simulation with a flexible potential

Molecular dynamics simulations of liquid water were performed at 258 K and density of 1.0 g/cm^3 under different strengths of an external electric field, ranging from 0 to 8.0×10^9V/m, to investigate the influence of an external field on structural and dynamic properties of water. The flexible simple point charge model is used for water molecules. An enhancement of the water hydrogen bond structure with increasing strength of the electric field has been deduced from the radial distribution functions and the analysis of hydrogen bond structure. With increasing field strength, water system has a more perfect structure, which is shnilar to ice structure. However, the electrofreezing phenomenon of liquid water has not been detected because of a too large self-diffusion coefficient. The self-diffusion coefficient decreases remarkably with increasing strength of electric field, and the self-diffusion coefficient is anisotropic.

Molecular dynamics simulation of supercritical CO2 microemulsion with ionic liquid domains: Structures and properties

Supercritical carbon dioxide microemulsions are great medium to combine two immiscible substances through forming nanoscale polar cores in nonpolar continuous phase with the help of proper surfactants. The properties of microemulsions could be significantly affected by their constituents and structures. In this work, molecular dynamics simulation was implemented to study supercritical carbon dioxide microemulsions containing ionic liquid [bmim][PF6] and water by adding surfactant Ls-36. Results showed that the above components could form spherical aggregates in CO2 bulk phase with [bmim][PF6] and some water as the inner core, surfactant headgroups and water as the intermediate shell, and surfactant tails as the outer shell. The microstructure information about the outer shell was further investigated by defining an angle between the surfactant tail and the normal direction of the aggregate outer surface, which ranged from 78° to 125°. The influence of the ionic liquid content on the size and structure of microemulsions was explored and the best molar ratio between the ionic liquid and surfactant was around 1.25 for getting maximum water solubility.

Simulation and Experiment for Oxygen-enriched Combustion Engine Using Liquid Oxygen to Solidify CO2

For capturing and recycling of CO2 in the internal combustion engine, Rankle cycle engine can reduce the exhaust pollutants effectively under the condition of ensuring the engine thermal efficiency by using the techniques of spraying water in the cylinder and optimizing the ignition advance angle. However, due to the water spray nozzle need to be installed on the cylinder, which increases the cylinder head design difficulty and makes the combustion conditions become more complicated. In this paper, a new method is presented to carry out the closing inlet and exhaust system for internal combustion engines. The proposed new method uses liquid oxygen to solidify part of cooled CO2 from exhaust system into dry ice and the liquid oxygen turns into gas oxygen which is sent to inlet system. The other part of CO2 is sent to inlet system and mixed with oxygen, which can reduce the oxygen-enriched combustion detonation tendency and make combustion stable. Computing grid of the IP52FMI single-cylinder four-stroke gasoline-engine is established according to the actual shape of the combustion chamber using KIVA-3V program. The effects of exhaust gas recirculation （EGR） rate are analyzed on the temperatures, the pressures and the instantaneous heat release rates when the EGR rate is more than 8%. The possibility of enclosing intake and exhaust system for engine is verified. The carbon dioxide trapping device is designed and the IP52FMI engine is transformed and the CO2 capture experiment is carried out. The experimental results show that when the EGR rate is 36% for the optimum EGR rate. When the liquid oxygen of 35.80-437.40 g is imported into the device and last 1-20 min, respectively, 21.50-701.30 g dry ice is obtained. This research proposes a new design method which can capture CO2 for vehicular internal combustion engine.

Numerical Simulation and Experimental Study on the Performance of Gas/liquid Spiral Separator

The gas/liquid spiral separator, a key component in the compressed air system, was used to remove liquid and oil from gas stream by centrifugal and gravitational forces. To optimize the design of the separator,the relationship between the performance and structural parameters of separators is studied. Computational fluid dynamics (CFD) method is employed to simulate the flow fields and calculate the pressure drop and separation efficiency of air-liquid spiral separators with different structural parameters. The RSM (Reynolds stress model)turbulence model is used to analyze the highly swirling flow fields while the stochastic trajectory model is used to simulate the traces of liquid droplets in the flow field. A simplified calculation formula of pressure drop in spiral structures is obtained by modifying Darcy's equation and verified by experiment.

Molecular Simulation of Transesterification of Ethylene Carbonate and Methanol Catalyzed by Ionic Liquids

Four ionic liquids [BMIM]OH, [BMIM]IM, [BMIM]Br, and [BMIM]PF6 were synthesized and characterized by infrared spectroscopy. Then the effects of ionic liquids(ILs), cocatalysts, and reaction temperature on the catalytic performance for transesterification of ethylene carbonate and methanol were investigated with orthogonal experiments. The influence of cations and anions of ILs on catalytic activity was revealed by the density functional theory(DFT). The reaction mechanism was proposed based on the experimental results and DFT. The results demonstrated that the optimal catalyst was [Bmim]PF6/CaO, which exhibited the advantages of high activity, excellent stability, and easy recycling. Under the optimized conditions covering a catalytic temperature of 130 °C, an ionic liquid/cocatalyst mass ratio of 5:1, and a catalyst dosage of 4.0%, the conversion rate could reach 65.23% with a dimethyl carbonate selectivity of 98.95%. No significant loss of catalyst activity was detected after 7 recycle times.

PARALLEL ADAPTIVE SIMULATION OF A PLUNGING LIQUID JET

This paper is concerned with three-dimensional numerical simulation of a plunging liquid jet. The transient processes of forming an air cavity around the jet, capturing an initially large air bubble, and the break-up of this large toroidal-shaped bubble into smaller bubbles were analyzed. A stabilized finite element method （FEM） was employed under parallel numerical simulations based on adaptive, unstructured grid and coupled with a level-set method to track the interface between air and liquid. These simulations show that the inertia of the liquid jet initially depresses the pool＇s surface, forming an annular air cavity which surrounds the liquid jet. A toroidal liquid eddy which is subse- quently formed in the liquid pool results in air cavity collapse, and in turn entrains air into the liquid pool from the unstable annular air gap region around the liquid jet.

Numerical Simulation of the Marangoni Effect with Interphase Mass Transfer Between Two Planar Liquid Layers

The Marangoni effect induced by mass transfer at the interface between two immiscible liquids displays important influence on laboratory and industrial operation of solvent extraction. A systematic numerical study of the two-dimensional Marangoni effect in a two liquid layer system was conducted. The linear relationship of the inter- facial tension versus the solute concentration was incorporated into a mathematical model accounting for liquid flow and mass transfer in both phases. The typical cases analyzed by Sternling ＆ Scriven （AIChE J., 1959） using the linear instability theory were simulated bv the finite difference method and good agreement between the theory and the numerical simulation was observed. The simulation suggests that the Marangoni convection needs certain time to develop sufficiently in strength and scale to enhance the interphase mass transfer, the Marangoni effect is dynamic and transient, and remains at some stabilized level as long as the mass transfer driving force is kept con- stant. When certain level of shear is imposed at the interface as in most cases of practical significance, the Maran- goni effect is suppressed slightly but progressively as the shear is increased gradually. The present two-dimensional simulation of the Marangoni effect provides some insight into the underlying mechanism and also the basis for further theoretical study of the three-dimensional Marangoni effect in the real world and in chemical engineering applications.

Influence of slug flow on flow fields in a gas–liquid cylindrical cyclone separator:A simulation study

A simulation method for slug flow based on the VOF multiphase flow model was implemented in ANSYS?Fluent via a user-defined function(UDF)and applied to the dissipation of liquid slugs in the inlet pipe of a gas–liquid cylindrical cyclone(GLCC)separator while varying the expanding diameter ratio and angle of inclination.The dissipation of liquid slug in inlet pipe is analyzed under different expanding diameter ratios and inclination angles.In the inlet pipe,it is found that increasing expanding diameter ratio and inclination angle can reduce the liquid slug stability and enhancing the effect of gravity,which is beneficial to slug flow dissipation.In the cylinder,increasing the expanding diameter ratio can significantly reduce the liquid carrying depth of the gas phase but result in a slightly increase of the gas content in the liquid phase space.Moreover,increasing the inclination angle results in a decrease in the carrying depth of liquid in the vapor phase,but enhances gas–liquid mixing and increases the gas-carrying depth in the liquid phase.Taking into consideration the dual effects of slug dissipation in the inlet pipe and carrying capacity of gas/liquid spaces in the cylinder,the optimal expanding diameter ratio and inclination angle values can be determined.

Numerical simulation of steady flow past a liquid sphere immersed in simple shear flow at low and moderate Re

This work presents a numerical investigation on steady internal, external and surface flows of a liquid sphere immersed in a simple shear flow at low and intermediate Reynolds numbers. The control volume formulation is adopted to solve the governing equations of two-phase flow in a 3-D spherical coordinate system. Numerical results show that the streamlines for Re = 0 are closed Jeffery orbits on the surface of the liquid sphere, and also closed curves outside and inside the liquid sphere. However, the streamlines have intricate and non-closed structures for Re ≠ 0. The flow structure is dependent on the values of Reynolds number and interior-to-exterior viscosity ratio.

Molecular Dynamics Simulation for the Binary Mixtures of High Pressure Carbon Dioxide and Ionic Liquids

Molecular dynamics simulation with an all-atom force field has been carded out on the two binary sys- tems of [bmim][PF6]-CO2 and [bmim][NO3]-CO2 to study the transport properties, volume expansion and micro- structures. It was found that addition of CO2 in the liquid phase can greatly decrease the viscosity of ionic liquids （ILs） and increase their diffusion coefficient obviously. Furthermore, the volume expansion of ionic liquids was found to increase with the increase of the mole fraction of CO2 in the liquid phase but less than 35% for the two simulated systems, which had a significant difference with CO2 expanded organic solvents. The main reason was that there were some void spaces inter and intra the molecules of ionic liquids. Finally, site to site radial distribution functions and corresponding number integrals were investigated and it was found that the change of microstructures of ILs bv addition CO2 had a great influence on the orooerties of ILs.

Study of Imidazolium Ionic Liquids:Temperature-dependent Fluorescence and Molecular Dynamics Simulation

The steady-state fluorescence spectra and molecular dynamics simulations were explored to investigate the temperature dependent organization in some imidazolium ionic liquids：1-butyl-3-methylimidazolium hexafluo-rophosphate（[bmim][PF6]）,1-ethyl-3-methylimidazolium ethylsulfate（[emim][EtSO4]） and 1-butyl-3-methylimida-zolium tetrafluoroborate（[bmim][BF4]）.The pure room temperature ionic liquids（ILs） exhibit a large red shift at more than an excitation wavelength of around 340 nm,which demonstrates the heterogeneous nature of the liquids.Furthermore,the fluorescence spectra of the ionic liquids were found to be temperature-dependent.The emission intensity gradually decreased with increasing temperature for the neat ionic liquids and the mixed solutions of [bmim][BF4]-H2O,which was the special phenomena induced by not only the local structure but also the viscosity.The molecular dynamics simulation further confirms that the structures of ionic liquids are sensitive to the surroun-ding environment because of the aggregation degree of ILs.

Testing of NAPL simulator to predict migration of a light nonaqueous phase liquid(LNAPL) under water table fluctuation in a sandy medium

Nanoqueous phase liquid(NAPL) simulator is a powerful and popular mathematical model for modeling the flow and transport of non-aqueous phase liquids in subsurface,but the testing of its feasibility under water table fluctuation has received insufficient attention.The feature in a column test was tested through two cycles of water table fluctuation.The sandy medium in the column was initially saturated,and each cycle of water table fluctuation consisted of one water table falling and one rising,resulting in a drainage and an imbibition of the medium,respectively.It was found that the difference between the simulated and measured results in the first drainage of the column test was minor.However,with the propagation of the water table fluctuations,the simulation errors increased,and the simulation accuracy was not acceptable except for the first drainage in the two fluctuation cycles.The main reason was proved to be the estimation method of residual saturation used in this simulator.Also,based on the column tests,it was assumed that the resulting residual saturation from an incomplete imbibition process was a constant,with a value equal to that of the residual value resulting from the main imbibition process.The results obtained after modifying NAPL simulator with this assumption were found to be more accurate in the first cycle of water table fluctuation,but this accuracy decreased rapidly in the second one.It is concluded that NAPL simulator is not adequate in the case of LNAPL migration under water table fluctuation in sandy medium,unless a feasible assumption to estimate residual saturation is put forward.

CFD gas–liquid simulation of oriented valve tray

Computational fluid dynamics(CFD) has recently emerged as an effective tool for the investigation of the hydraulic parameters and efficiency of tray towers.The computation domain was established for two types of oriented valves within a tray and meshed into two parts with different grid types and sizes.The volume fraction correlation concerning inter-phase momentum transfer source was fitted based on experimental data,and built in UDF for simulation.The flow pattern of oriented valve tray under different operating conditions was simulated under Eulerian-Eulerian framework with realizable k-ε model.The predicted liquid height from CFD simulation was in good agreement with the results of pressure drop and volume fraction correlations.Meanwhile,the velocity distribution and volume fraction of the two phases were demonstrated and analyzed,which are useful in design and analysis of the column trays.

Numerical simulation of dynamic process for liquid film spreading by lattice Boltzmann method and its experimental verification

Combined with the kinetic model of liquid film spreading, a new numerical method of solid-liquid-gas three-phase flow was developed for the moving of contact line, which was a hybrid method of computational fluid dynamics and lattice Boltzmalm method （LBM）. By taking the effect of molecule force in droplet and the wall surface on liquid film into account, the changing law of contact angle with different surface tensions was analyzed on glass and aluminum foil surfaces. Compared with experimental results, the standard deviation by using LBM is less than 0.5°, which validates the feasibility of LBM simulation on the dynamic process of liquid film spreading. In addition, oscillations are discovered both at the initial and end phases. The phenomenon of retraction is also found and the maximum retraction angle is 7.58°. The obtained result shows that the retraction is proved to be correlative with precursor film by tracking the volume change of liquid film contour. Furthermore, non-dimensional coefficient 2 is introduced to measure the liquid film retraction capacity.