Liquid-vapor phase equilibrium of a simple liquid confined in a random porous media: Second-order Barker-Henderson perturbation theory and scaled particle theory
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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DOI：
10.1016/j.molliq.2019.112348
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发表时间：
2020-02-15
影响因子：
6
通讯作者：
McCabe, C.
中科院分区：
文献类型：
--
作者：
Nelson, A. K.;Kalyuzhnyi, Y. V.;McCabe, C.
本文提出了一个简单的多组分液体混合物在随机多孔介质中吸附热力学性质的解析理论。该混合物是由硬球莫尔斯（HSM）粒子的n-组分流体建模和介质是由矩阵的HSM障碍物随机分布在配置的HS流体淬火在平衡。我们结合联合收割机标度粒子理论（SPT）和相应的二阶Barker-Henderson（BH 2）微扰理论来描述系统的热力学。为了评估理论的准确性，进行Monte Carlo计算机模拟，以确定相应的参考系统的结构和限制在一个随机的HSM矩阵中的HSM液体的化学势。基于理论预测和Monte Carlo模拟数据之间的协议，参考系统的结构被证明是准确地预测使用径向分布函数，然后+1-分量硬球混合物，然后组件代表流体和一个组件代表矩阵障碍。化学势的理论预测也是在一个非常好的协议为弱的流体基质吸引力的相互作用的系统的模型，虽然轻微的偏差观察到的流体基质吸引力和/或矩阵密度的强度增加。通过对HSM势的最小调整，描述了Lennard-Jones流体和方阱流体在基质中的相行为。由于其简单性，该理论可以用于许多应用中，以预测简单的流体混合物的性质与任何数量的组分吸附在多孔介质中。(C)2019 Elsevier B. V.版权所有。
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.