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二聚化流体二维模型的积分方程和热力学微扰理论

Integral equation and thermodynamic perturbation theory for a two-dimensional model of dimerising fluid.

作者信息

Urbic Tomaz

机构信息

University of Ljubljana, Department of Chemistry and Chemical Technology, Chair of Physical Chemistry, Večna pot 113, SI-1000 Ljubljana, Slovenia.

出版信息

J Mol Liq. 2017 Feb;228:32-37. doi: 10.1016/j.molliq.2016.09.061. Epub 2016 Sep 24.

Abstract

In this paper we applied an analytical theory for the two dimensional dimerising fluid. We applied Wertheims thermodynamic perturbation theory (TPT) and integral equation theory (IET) for associative liquids to the dimerising model with arbitrary position of dimerising points from center of the particles. The theory was used to study thermodynamical and structural properties. To check the accuracy of the theories we compared theoretical results with corresponding results obtained by Monte Carlo computer simulations. The theories are accurate for the different positions of patches of the model at all values of the temperature and density studied. IET correctly predicts the pair correlation function of the model. Both TPT and IET are in good agreement with the Monte Carlo values of the energy, pressure, chemical potential, compressibility and ratios of free and bonded particles.

摘要

在本文中,我们将一种二维二聚化流体的分析理论应用于具有任意二聚化点位置(相对于粒子中心)的二聚化模型,该理论采用了 Wertheim 热力学微扰理论(TPT)和缔合液体的积分方程理论(IET)。该理论用于研究热力学和结构性质。为检验这些理论的准确性,我们将理论结果与通过蒙特卡罗计算机模拟得到的相应结果进行了比较。在所研究的所有温度和密度值下,这些理论对于模型不同位置的斑块都是准确的。IET 正确地预测了模型的对关联函数。TPT 和 IET 与能量、压力、化学势、压缩率以及自由粒子与键合粒子比例的蒙特卡罗值都吻合良好。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/bdb2/5435384/9e517f05224f/nihms822112f1.jpg

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