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首页> 外文期刊>Journal of Molecular Liquids >Liquid-vapor phase equilibrium of a simple liquid confined in a random porous media: Second-order Barker-Henderson perturbation theory and scaled particle theory
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Liquid-vapor phase equilibrium of a simple liquid confined in a random porous media: Second-order Barker-Henderson perturbation theory and scaled particle theory

机译：一种简单的液体液相平衡在随机多孔介质中被限制：二阶Barker-Henderson扰动理论和缩放粒子理论

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A simple analytical theory for the thermodynamic properties of a multicomponent liquid mixture adsorbed in a random porous media is proposed. The mixture is modeled by an n-component fluid of hard-sphere Morse (HSM) particles and the media is represented by the matrix of HSM obstacles randomly distributed in a configuration of HS fluid quenched at equilibrium. We combine scaled particle theory (SPT) and the corresponding version of the second-order Barker-Henderson (BH2) perturbation theory to describe the thermodynamics of the system. To assess the accuracy of the theory, Monte Carlo computer simulations are performed to determine the structure of the corresponding reference system and the chemical potential of the HSM liquid confined in a random HSM matrix. Based on agreement between the theoretical predictions and Monte Carlo simulation data, the structure of the reference system is shown to be accurately predicted using radial distribution functions of then + 1-component hard-sphere mixture with then component representing the fluid and the one component representing the matrix obstacles. Theoretical predictions for the chemical potential are also in a very good agreement for the model for systems with weak fluid-matrix attractive interactions, though slight deviations are observed as the strength of the fluid-matrix attraction and/or matrix density is increased. With minimal adjustment of the HSM potential, the phase behavior of the Lennard-Jones and square-well fluids adsorbed in the matrix are also described. Due to its simplicity, the theory could be used in a number of applications to predict the properties of simple fluid mixtures with any number of components adsorbed in the porous media. (C) 2019 Elsevier B.V. All rights reserved.
机译：提出了一种简单的分析理论，用于在随机多孔介质中吸附的多组分液体混合物的热力学性质。该混合物由硬球莫塞尔（HSM）颗粒的N-组分流体建模，并且介质由在平衡下淬火的HS流体的构造中随机分布的HSM障碍物的基质表示。我们将缩放的粒子理论（SPT）和相应版本的二阶Barker-Henderson（BH2）扰动理论结合起来描述系统的热力学。为了评估理论的准确性，进行蒙特卡罗计算机模拟以确定相应的参考系统的结构和局限于随机HSM矩阵中的HSM液体的化学电位。基于理论预测和蒙特卡罗模拟数据之间的一致性，示出了参考系统的结构，可以使用当时+ 1分量硬球混合物的径向分布功能与表示流体的组分和代表的一个组分的组分进行准确地预测矩阵障碍。化学潜力的理论预测也是对具有弱流体 - 基质的系统模型非常良好的协议，虽然观察到较小的偏差作为流体 - 基质吸引力和/或基质密度的强度增加。随着HSM电位的最小调节，还描述了在基质中吸附的Lennard-jones和方形井流体的相位行为。由于其简单性，该理论可用于许多应用中以预测具有在多孔介质中吸附的任何数量的组分的简单流体混合物的性质。 （c）2019 Elsevier B.v.保留所有权利。

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