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吸引和排斥斜坡流体的相行为:积分方程和计算机模拟研究。

Phase behavior of attractive and repulsive ramp fluids: integral equation and computer simulation studies.

作者信息

Lomba E, Almarza N G, Martín C, McBride C

机构信息

Instituto de Química Física Rocasolano, CSIC, Serrano 119, E-28006 Madrid, Spain.

出版信息

J Chem Phys. 2007 Jun 28;126(24):244510. doi: 10.1063/1.2748043.

Abstract

Using computer simulations and a thermodynamically self-consistent integral equation we investigate the phase behavior and thermodynamic anomalies of a fluid composed of spherical particles interacting via a two-scale ramp potential (a hard core plus a repulsive and an attractive ramp) and the corresponding purely repulsive model. Both simulation and integral equation results predict a liquid-liquid demixing when attractive forces are present, in addition to a gas-liquid transition. Furthermore, a fluid-solid transition emerges in the neighborhood of the liquid-liquid transition region, leading to a phase diagram with a somewhat complicated topology. This solidification at moderate densities is also present in the repulsive ramp fluid, but in this case inhibits the fluid-fluid separation.

摘要

利用计算机模拟和热力学自洽积分方程,我们研究了由通过双尺度斜坡势(硬核加上排斥和吸引斜坡)相互作用的球形粒子组成的流体以及相应的纯排斥模型的相行为和热力学异常。模拟和积分方程结果均预测,当存在吸引力时,除了气-液转变外,还会发生液-液分层。此外,在液-液转变区域附近出现了流体-固体转变,导致相图具有 somewhat 复杂的拓扑结构。这种中等密度下的凝固现象在排斥斜坡流体中也存在,但在这种情况下会抑制流体-流体分离。

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