Liquid-gas Phase Research Articles

Generalized Maxwell equal area law and black holes in complex free energy

Maxwell equal area law is an important and traditional analytical tool in thermodynamic phase transition, especially in the calculation of gas-liquid phase transition, which reconciles the theoretical calculation with the experimental results. Undoubtedly, its importance is also self-evident for the black hole thermodynamic system. In this study, we construct a generalized Maxwell equal area law, which allows different states of thermodynamic systems to be within the generalized free energy. The black hole thermodynamic characteristics are spontaneously emerged in the free energy landscape. Furthermore, by analytic continuation, we utilize the properties of analytical functions to investigate some universal characteristics of thermodynamic phase transitions in black holes, and preliminarily establish the counterpart of thermodynamic phase transitions in the complex domain.

Preparation of monocyclic aromatic hydrocarbons from industrial lignin residue and polyethylene co-pyrolysis by microwave-assisted in fluidized bed based on bimetal-loaded HZSM-5/MCM-41 core-shell catalyst

Enzymatic hydrolysis lignin (EHL), lignosulfonate (LS), alkali lignin (AL), and hydrolysis lignin (HL) residues are mostly burned for heating in industrial production, which greatly wastes resources and pollutes the environment. In this study, we investigated the effects of different temperatures and catalyst-to-biomass mass (C/B) ratios on the relative content of hydrocarbons in the products by microwave-assisted pyrolysis in a fluidized bed. Co and Ni bimetal-loaded molecular sieve with core-shell structure (Co-Ni@H/M) was used as the catalyst. The main component of waste plastic, polyethylene (PE), was pyrolyzed with these four lignin residues to prepare monocyclic aromatic hydrocarbons (MAHs), and the mechanism of synergistic interaction in co-pyrolysis was investigated. It was shown that the maximum liquid phase yield and hydrocarbons relative content were obtained at 550 °C when lignin residues were pyrolyzed alone. Compared with the pyrolysis of lignin residues alone, the liquid phase and gas phase yields of co-pyrolysis were improved, while the solid phase yield decreased. Moreover, the temperature for maximum liquid phase yield and hydrocarbons relative content were reduced to 500 °C. Further exploration of the liquid phase products revealed that the relative contents of hydrocarbons in the four lignin residues and PE (EHL-PE, LS-PE, AL-PE, and HL-PE) co-pyrolysis products at 500 °C were 49.6 %, 33.1 %, 37.7 %, and 43.2 %, respectively, with MAHs as the main components. The results of the effect of different C/B ratios on the distribution of pyrolysis products showed that Co-Ni@H/M promoted the deoxygenation of oxygenated compounds, especially phenolic compounds, and the conversion of aliphatic hydrocarbons into MAHs by cyclization and aromatization.

A novel synergistic intensification method for CO2 absorption by metal salt and task-specific ionic liquids hybrid solvent in microchannel reactor

A novel metal salt-promoting mass transfer intensification method for CO2 absorption into task-specific ionic liquids aqueous solution was proposed. The mass transfer intensification and intrinsic mechanisms of different concentrations of metal salts (NaBF4, KBF4, KCl, and CuCl2) with task-specific ionic liquids (1-aminopropyl-3-methylimidazolium tetrafluoroborate [Apmim] [BF4]) aqueous solutions for CO2 capture process were visually investigated using a microchannel reactor. The results showed that adding metal salts could remarkably enhance the interaction between metal cations and ionic liquid anions, thereby decreasing the interaction between anions and cations within the ionic liquid molecules and promoting the chemical reaction between ionic liquid cations and CO2. Under the condition of the same salt concentration, the addition of KBF4 has more obvious enhancement for mass transfer in CO2 absorption process. The mass transfer coefficient increases as the gas-liquid phase flow rate rise under slug flow condition. In addition, based on the effects of metal salt concentration, absorbent density, and gas-liquid phase flow rate on the CO2 volumetric mass transfer coefficient kLa, a new correlation for predicting the volumetric mass transfer coefficient of CO2 absorption into the hybrid solvent in microchannel reactor was proposed and validated.

Exploration of the coupled lattice Boltzmann model based on a multiphase field model: A study of the solid–liquid–gas interaction mechanism in the solidification process

A multiphase field model coupled with a lattice Boltzmann (PF-LBM) model is proposed to simulate the distribution mechanism of bubbles and solutes at the solid-liquid interface, the interaction between dendrites and bubbles, and the effects of different temperatures, anisotropic strengths and tilting angles on the solidified organization of the SCN-0.24wt.% butanedinitrile alloy during the solidification process. The model adopts a multiphase field model to simulate the growth of dendrites, calculates the growth motions of dendrites based on the interfacial solute equilibrium; and adopts a lattice Boltzmann model (LBM) based on the Shan–Chen multiphase flow to simulate the growth and motions of bubbles in the liquid phase, which includes the interaction between solid–liquid–gas phases. The simulation results show that during the directional growth of columnar dendrites, bubbles first precipitate out slowly at the very bottom of the dendrites, and then rise up due to the different solid–liquid densities and pressure differences. The bubbles will interact with the dendrite in the process of flow migration, such as extrusion, overflow, fusion and disappearance. In the case of wide gaps in the dendrite channels, bubbles will fuse to form larger irregular bubbles, and in the case of dense channels, bubbles will deform due to the extrusion of dendrites. In the simulated region, as the dendrites converge and diverge, the bubbles precipitate out of the dendrites by compression and diffusion, which also causes physical phenomena such as fusion and spillage of the bubbles. These results reveal the physical mechanisms of bubble nucleation, growth and kinematic evolution during solidification and interaction with dendrite growth.

Numerical Study of the Influence of the Type of Gas on Drag Reduction by Microbubble Injection

In this work, a novel numerical method for studying the influence of gas types on drag reduction by microbubble injection is presented. Aimed at the microbubble drag reduction (MBDR) process for different types of gases, the mass transfer velocity of different types of gases in the gas–liquid phase is defined by writing a user-defined function (UDF), which reflected the influence of gas solubility on the drag reduction rate. An Eulerian multiphase flow model and the Realizable k−ε turbulence model are used for numerical calculation. The population balance model is used to describe the coalescence and breakup phenomena of the microbubble groups. Henry’s theorem is used to calculate the equilibrium concentration of the microbubble mixed flow. The interphase mass transfer rate of the microbubble injection process for different types of gases is studied by using permeation theory. The local mass fraction of the mixed flow is solved by the component transport equation. It is found that the larger the solubility of the gas, the lower the efficiency of MBDR. When the volume flow rate of the same type of gas is the same but the injection speed is different, the larger the solubility of the gas is, the greater the difference in the drag reduction ratio.

DIRECT NUMERICAL SIMULATIONS OF TWO-PHASE FLUIDS INTERFACE IN 2D ROTATING DRUMS USING A COUPLED VOF–IBM NUMERICAL APPROACH

Rotating drums play important roles in numerous industrial applications, such as mineral processing. This work is focused on the numerical study of the interface evolution in liquid-liquid and liquid-gas phase rotating drums. A new coupling strategy between volume of fluid (VOF) and immersed boundary method (IBM) approaches is developed. Relevant dimensionless numbers, including Reynolds, Froude, and Bond numbers, alongside viscosity and density ratios, are considered for the flow pattern characterization. Direct numerical simulations are performed in order to explore flow regimes within the rotating drum, addressing a gap in the literature concerning less-explored flow patterns, particularly in the rotating drum containing liquid-liquid phases. The flow pattern families characterizing rotating drums carrying liquid-liquid phases found in this study are (i) gravity stratified, (ii) mixing, (iii) annular, and (iv) rotation stratified flows. Additionally, the characteristic flow pattern families, (i) gravity stratified, (ii) pool, (iii) annular with pool, and (iv) annular flows, are identified in rotating drums carrying liquid-gas phases. The difference in the transitory responses between the rotating drum featuring liquid-liquid and liquid-gas phases is also shown and discussed. The main results highlight significant contributions for understanding the dynamics of rotating drums, particularly concerning the transitional interface development. By identifying new flow patterns and exploring transitional phenomena, this study enriches the understanding of complex fluid behavior within rotating drum configurations.

Ionic liquid–solvent systems in the gas–liquid phase for acetylene hydrochlorination

Ionic liquid–solvent system is an excellent homogeneous catalyst for acetylene hydrochlorination due to its low viscosity, low cost and high activity.

Structure-dependent spin-polarized electron transport in twin-crystal Cu1-xEuxO semiconductors.

In this work, Eu-doped twin copper oxide (twin Cu1-xEuxO) was synthesized using the gas-liquid phase chemical deposition method in combination with high-temperature oxidation. The incorporation of Eu3+ ions was affected by their diffusivity and the related charge trapping mechanisms. The twin Cu1-xEuxO configuration exhibited significant room-temperature ferromagnetism. From our analysis, it was demonstrated that as the Eu3+ doping concentration increased, the saturation magnetization first increased and then gradually decreased, reaching a peak at 0.82 at%. A p-type to an n-type semiconducting transition was also recorded as the doping concentration increased. A significant anomalous Hall effect characterized by a maximum anomalous Hall coefficient of 1.65, and a maximum Hall conductivity mobility of 16.50 Ohm-1 cm-1 and 250.59 cm2 v-1 s-1, respectively, were derived for the twin Cu1-xEuxO, doped with 0.82 at% at room temperature. First-principles computational simulations were also conducted to elucidate the underlying mechanisms of the magnetic properties, the p-type to n-type transition, and the interplay between the spin-polarized states associated with 4f and carriers. In twin Cu1-xEuxO, the anomalous Hall effect originated from the contribution of the edge-to-jump scattering mechanism. The latter can be significantly enhanced by doping with Eu atoms, which yields the manifestation of the oblique scattering mechanism. Our work paves the way for the development of twin Cu1-xEuxO material structures, which emerge as an ideal candidate for future spintronic applications.

Odd Response-Induced Phase Separation of Active Spinners.

Due to the breaking of time-reversal and parity symmetries and the presence of non-conservative microscopic interactions, active spinner fluids and solids respectively exhibit nondissipative odd viscosity and nonstorage odd elasticity, engendering phenomena unattainable in traditional passive or active systems. Here, we study the effects of odd viscosity and elasticity on phase behaviors of active spinner systems. We find the spinner fluid under a simple shear experiences an anisotropic gas-liquid phase separation driven by the odd-viscosity stress. This phase separation exhibits equilibrium-like behavior, with both binodal-like and spinodal curves and critical point. However, the formed dense liquid phase is unstable, since the odd elasticity instantly takes over the odd viscosity to condense the liquid into a solid-like phase. The unusual phase behavior essentially arises from the competition between thermal fluctuations and the odd response-induced effective attraction. Our results demonstrate that the cooperation of odd viscosity and elasticity can lead to exotic phase behavior, revealing their fundamental roles in phase transition.

Model analysis of flow-induced vibration (LIV) in submarine oil and gas pipeline

Abstract In order to realistically simulate the flow-induced vibration of submarine oil and gas pipelines, this paper assembles a gas-liquid two-phase flow vibration device, develops a detailed and comprehensive experimental procedure, and sets the flow aperture, flow pressure, flow depth, flow direction, and gas-liquid phase apparent flow rate and other variables. According to the different types of pipelines, the multiphase flow-induced vibration of submarine oil and gas pipelines can be categorized into straight pipe vibration and elbow pipe vibration, and combined with the theoretical knowledge of fluid dynamics and the equations of motion to construct a multiphase flow-induced vibration model of submarine oil and gas pipelines and discuss the vibration mechanism of submarine oil and gas pipelines in two-phase liquid flow. Combined with the corresponding experimental parameters, the vibration phenomenon induced by gas-liquid two-phase flow in submarine oil and gas pipelines is experimentally analyzed. It is analyzed that the first-order intrinsic frequency of the submarine oil and gas pipeline is kept at 23.2 Hz when the value of the Reynolds number of the in-pipe flow ranges from 2.53 × 104 to 1.08 × 107. The first-order intrinsic frequency of the submarine oil and gas pipeline monotonically decreases with the increase of the Reynolds number of the in-pipe flow. In addition, when Ul=0.4m/s, the average standard deviation of the data is only 1.114m/s² with the rise of Ug, indicating that the vibration intensity of the fluid on the subsea oil and gas pipeline increases gradually with the increase of the apparent flow velocity of the liquid phase. By analyzing the multiphase flow problem of oil and gas pipelines, this study is of great significance in improving the efficiency of oil and gas transportation.

Growth mechanism under the supply-limited regime in mist chemical vapor deposition: presumption of mist droplet state in high-temperature field

In mist CVD, investigation of the dependence of the growth rate on the solution concentration and precursor supply amount in the growth of ZnO films using a methanol-based solution of Zn(acac)2 revealed that the reaction is a rate-determination process of the supply-limited regime. Based on this result, the diffusion coefficient of gasified Zn(acac)2 at standard ambient temperature and pressure (SATP) was calculated to be approximately 10−6m2/s, where the diffusion rate was derived from the relation between the precursor supply amount and the film formation amount, assuming that all precursors were gasified in the reactor. The derived values were approximately one order of magnitude lower than the typical diffusion coefficient of 10−5m2/s in the gas phase at SATP. Several factors considered were unable to explain the much lower diffusion coefficient. Therefore, this result contradicts the assumption that all precursors are gasified in the reactor, and it is presumed that droplets might remain in the liquid–gas phase.

Study on the effect of different electrode forms on the surface modification of Ti–6Al–4V alloy by near-dry electrical discharge machining

The surface modification of Ti–6Al–4V alloy was achieved by using an electrical discharge machining (EDM) surface modification technology under the action of pulsed discharge to induce an in-situ synthesis reaction between the molten metallic material and the ionized elements in the atomized medium. In this study, nitrogen and urea solutions are used as the gas-liquid phases of the atomization medium. ANSYS simulation software was used to simulate and analyze the interpolar pressure and flow field of the different electrodes. The effect of different electrode forms on the EDM surface modification layer was investigated by designing comparative trials. Scanning electron microscopy (SEM), X-ray diffraction (XRD), and other detection methods were used to characterize the process indicators, such as surface morphology, roughness, hardness, and wear resistance of the reinforced layer. It was found that a thick and uniform continuous layer can be obtained on the Ti–6Al–4V alloy substrate using multi-channel electrode machining, and the thickness is about 65 μm. XRD analysis indicates that the reinforced layer mainly contains TiN, Ti2N, Ti2AlN, Ti2O, and CuO phases. The samples with reinforced layers were shown to have higher hardness (1578 HV) and better wear resistance than the titanium substrates. The main wear mechanism is spalling wear and light oxidation wear.

Phase separation of a magnetic fluid: Asymptotic states and nonequilibrium kinetics.

We study self-assembly in a colloidal suspension of magnetic particles by performing comprehensive molecular dynamics simulations of the Stockmayer (SM) model, which comprises spherical particles decorated by a magnetic moment. The SM potential incorporates dipole-dipole interactions along with the usual Lennard-Jones interaction and exhibits a gas-liquid phase coexistence observed experimentally in magnetic fluids. When this system is quenched from the high-temperature homogeneous phase to the coexistence region, the nonequilibrium evolution to the condensed phase proceeds with the development of spatial as well as magnetic order. We observe density-dependent coarsening mechanisms-a diffusive growth law ℓ(t)∼t^{1/3} in the nucleation regime and hydrodynamics-driven inertial growth law ℓ(t)∼t^{2/3} in the spinodal regimes. [ℓ(t) is the average size of the condensate at time t after the quench.] While the spatial growth is governed by the expected conserved order parameter dynamics, the growth of magnetic order in the spinodal regime exhibits unexpected nonconserved dynamics. The asymptotic morphologies have density-dependent shapes which typically include the isotropic sphere and spherical bubble morphologies in the nucleation region, and the anisotropic cylinder, planar slab, cylindrical bubble morphologies in the spinodal region. The structures are robust and nonvolatile, and exhibit characteristic magnetic properties. For example, the oppositely magnetized hemispheres in the spherical morphology impart the characteristics of a Janus particle to it. The observed structures have versatile applications in catalysis, drug delivery systems, memory devices, and magnetic photonic crystals, to name a few.

FRACTAL MODEL FOR EFFECTIVE THERMAL CONDUCTIVITY OF COMPOSITE MATERIALS EMBEDDED WITH A DAMAGED TREE-LIKE BIFURCATION NETWORK

Scientists worldwide have always been interested in the study of networks that resemble trees and porous materials. Therefore, based on fractal theory, this paper systematically studies the heat transfer problem of the damaged tree-like networks under different saturations in multi-medium composite materials and derives their dimensionless thermal conductivity (DTC). The research has shown that the dimensionless thermal conductivity (DTC) decreases with an increase in damaged channels. The saturation significantly impacts the heat transfer of the damaged tree networks, and it exhibits linear changes with the ratio of the gas phase, liquid phase, and solid phase. Additionally, it can be observed that the fractal dimension of length distribution and diameter distribution, bifurcation numbers, bifurcation series, porosity, and other parameters in the networks are related to thermal conductivity. The comparison between the data derived from this model and experimental data shows that the proposed model can effectively deepen our understanding of the heat transfer mechanism of the damaged networks in composite materials under different saturation levels. Additionally, the model in this paper does not have an empirical constant, which avoids the influence of potential factors.

HYDRAULIC CHARACTERISTICS AND CONSUMPTION PARAMETERS OF PIPELINE FOR MULTIPHASE FLOWS

Multiphase flows are found in almost all facilities and objects of the oil industry - oil and gas wells, oil transportation and storage facilities, oil refineries and petrochemical enterprises. Accurate modeling of the hydrodynamics of these processes is required to predict the productivity and operational efficiency of both hydrocarbon deposits and pipelines [2,7,8,10] . However, developing a reliable model for the correct modeling of processes is a very complex issue. Therefore, it is understandable that carrying out laboratory experiments are preferred. According to theoretical assessments and experimental data on the joint transportation of gas, oil, and water through the same pipeline the resistance to flow and the energy required for transportation will be significantly reduced if not oil, water is in contact with the pipe during flow, (although the pipeline's discharge capacity increases due to the addition of water) [8,10]. Experiments demonstrate that the high hydraulic resistance of the pipeline at ambient temperature makes it inefficient to transport high viscosity and paraffinic oils—which freeze at higher temperatures—as well as oil products using conventional methods. There are various multiphase flow structures that can be achieved when transporting oil and water together, regardless of whether the mixing is natural or artificial (for example, coaxial, emulsified, phase-separated, etc.), The coaxial structure forms because the water around the oil keeps it from coming into contact with the pipe wall. Since the contact of the water phase with the inner surface greatly reduces the friction, it significantly facilitates the transportation of the oil water mixture. Transport of multiphase mixtures is often accompanied by phase transformation, which leads to blockages caused by the gas liquid or solid phase is the collection or transport systems. Pipeline plugging results in a variety of technological complications and extra expenses incurred to eliminate their consequences. Most often phase imbalance at specific pressure values and a sudden shift in the carried product's viscosity lead to the formation of difficulties [2]. The article's primary goal is to investigate the hydraulic properties of pipes for multiphase flows. The primary techniques for the combined transportation of gas and oil, as well as an examination of the primary characteristics and structural configurations of multiphase flows. Keywords: multiphase flows, pipelines, consumption, pressure, temperature, volume, hydraulic characteristics, and pressure pulses.

Light-induced enhanced phase change process of plasmonic nanofluids: The reduction of the latent heat of vaporization

Recently, some studies have shown that the light-induced localized surface plasmon resonance (LSPR) effect of plasmonic nanoparticles can significantly influence the gas–liquid phase change process of nanofluids, but the mechanism is still not clear. In this work, we conducted several comparative experiments and molecular dynamics (MD) simulations to investigate the reduction of the latent heat of vaporization (LHV) of plasmonic nanofluids (PNFs) under the impact of the LSPR effect. During the experiments, gold nanofluids with different concentrations were comparatively heated using a heat gun and monochromatic incident lights, and the LHV was calculated based on the Clausius-Clapeyron equation. It is found that when the LSPR effect is excited, the LHV of gold nanofluids with high concentrations can be dramatically reduced by 60.2 % under the combined effect of thermal diffusion and enhanced electric field (EEF). To further investigate the impact of the LSPR-induced EEF on the gas–liquid phase change process of PNFs, a modified MD simulation was used for calculating the LHV of gold nanofluids. The result reveals that nanoparticles not only act as ‘heat sources’ that transfer the thermal energy to the surrounding liquid when the LSPR effect is excited but also can excite the EEF to directly accelerate the motion of liquid molecules from the liquid state to the gaseous state. This work clearly reveals that the LSPR-induced EEF plays a crucial role in both the evaporation and boiling process of PNFs.

A multifunctional nanoplatform for ultrasound imaging and autophagy inhibition to enhance photothermal treatment of triple negative breast cancer

Inspired by the fact that therapeutic efficacy for triple negative breast cancer (TNBC) is weaken due to the enhancement of autophagy levels after long-term use of chemotherapeutic agents, a theranostic nanoplatform (CQ@ICG@PFH@PDA-PEG5k) integrating ultrasound (US) imaging and therapeutic functions is rationally designed based on the perfluorohexane (PFH) nanodroplet by loading autophagy inhibitor chloroquine (CQ) and photosensitizer indocyanine green (ICG). After CQ@ICG@PFH@PDA-PEG5k is delivered to tumor regions, CQ and ICG are co-released from the theranostic formulation, followed by liquid–gas phase transition of perfluorohexane (PFH) upon near-infrared (NIR) laser irradiation, assessing ultrasound (US) imaging function. For seeking a promising alternative for TNBC therapy, the antitumor therapeutic efficacy of CQ@ICG@PFH@PDA-PEG5k is compared with those of ICG@PFH@PDA-PEG5k + free CQ and ICG@PFH@PDA-PEG5k upon photothermal therapy (PTT) in vitro and in vivo. The tumor vascularity is investigated by color Doppler flow imaging (CDFI). CQ@ICG@PFH@PDA-PEG5k maybe has great potential for exploitation in TNBC therapy.

Numerical Analysis of Transient Vortex Formation at the Outlet of a Tank Containing Gas-Liquid Phases

One of the basic phenomena when a liquid leaves a tank is the formation of vortices. This phenomenon can have a significant impact on the liquid mass remaining in the tank and the ingress of air and bubbles into the system. As a result, the performance of the system can be disturbed. The purpose of this study is to numerically investigate the effect of gas pressure on vortex formation and critical height. It also verifies the relationships presented for turbulent viscosity. In addition, the near-wall behavior of the analytical relationships proposed for the tangential velocity is revised based on the boundary layer theory. Some common effective factors such as angular velocity, discharge time, and liquid height are also investigated. The volume of fluid (VOF) model and the Transitional SST k-ω turbulence model were used to solve the two-phase turbulent flow. The results show that increasing the gas pressure from 1 to 5 bar and its direct impact on the liquid surface significantly accelerates the formation of the vortex and the critical height. This phenomenon causes the air core to reach the inlet of the outlet pipe approximately 7 seconds earlier after the start of the liquid discharge. As a result, much more liquid mass remains in the tank. The increase in the angular velocity of the reference frame from 0.1 to 1 rad/s also causes the critical height to be reached much earlier and the remaining liquid mass to increase by 32 kg. In addition, the amount and variations of turbulent viscosity differ significantly from the semi-empirical constants, limiting their use to certain flows.

Numerical simulation and structural optimization of electrolyzer based on the coupled model of electrochemical and multiphase flow

Due to the uneven distribution of electrolytes in the electrolyzer, gas retention zones are generated, which will reduce hydrogen production efficiency and shorten the lifespan of electrodes. Therefore, it is of great significance for developing water electrolysis to optimize channels' structure and improve electrolyte distribution uniformity. This article constructs a coupled model of electrochemical and multiphase flow. It calculates the overall process from the electrolyte flowing into the electrolyzer, to the electrochemical reaction inside the porous electrode, and then to the discharge of the electrolyte together with the product. The comparative analysis shows that due to the interaction between gas-liquid phases, there is a significant difference between the actual flow and the ideal single-phase flow. The average velocity of the electrolyte in the channel calculated by the coupling model is more than 20% different from that calculated by the single-phase flow model. Moreover, the velocity distribution is not directly related to the phase distribution. Based on the flow pattern of electrolytes in the flow channel, the structural parameters of the mastoid were optimized. The elliptical mastoid can evenly decrease the specific energy consumption by 45.87% compared to the circular mastoid. By reducing the ratio of mastoid distance to mastoid diameter from 7.14 to 5.71, the specific energy consumption can be evenly decreased by 30.28%.

A study on the vapor–liquid equilibria of vinyl acrylate-acetic acid and vinyl acetate-acetic acid with GEMC method

Vinyl acetate (VAc) is one of the widely utilized industrial organic raw materials. In the acetoxylation of ethylene to vinyl acetate, there is a by-product vinyl acrylate. However, the vapor–liquid phase equilibrium data of this component with acetic acid and vinyl acetate have not been reported. Here, by Density Functional Theory calculations, we fitted the TraPPE-UA force field parameters of vinyl acrylate. The vapor–liquid phase equilibrium data of the vinyl acrylate-acetate and vinyl acrylate-vinyl acetate binary systems were calculated using the Gibbs Ensemble Monte Carlo (GEMC) method. The calculated phase equilibrium data were utilized to fit the binary interaction parameters of the NRTL equations for the binary systems which were used for the separation process simulation of the vinyl acrylate, acetic acid and vinyl acetate systems. It was verified that the TraPPE-UA force field parameters fitted in this paper have high accuracy. The results clarify the concentration distribution of vinyl acrylate gas–liquid phase components in the distillation column, which builds the foundation for the development of the separation process.