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链状流体二维模型的积分方程与热力学微扰理论

Integral equation and thermodynamic perturbation theory for a two-dimensional model of chain-forming 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 Jul;238:129-135. doi: 10.1016/j.molliq.2017.04.095. Epub 2017 Apr 21.

Abstract

In this paper we applied analytical theories for the two dimensional chain-forming fluid. Wertheims thermodynamic perturbation theory (TPT) and integral equation theory (IET) for associative liquids were used to study thermodynamical and structural properties of the chain-forming model. The model has polymerizing points at arbitrary position from center of the particles. Calculated analytical results were tested against corresponding results obtained by Monte Carlo computer simulations to check the accuracy of the theories. The theories are accurate for the different positions of patches of the model at all values of the temperature and density studied. The IET's pair correlation functions of the model agree well with computer simulations. Both TPT and IET are in good agreement with the Monte Carlo values of the energy, chemical potential and ratios of free, once and twice bonded particles.

摘要

在本文中,我们应用了二维链状流体的分析理论。采用 Wertheim 热力学微扰理论(TPT)和缔合液体的积分方程理论(IET)来研究链状模型的热力学和结构性质。该模型在粒子中心的任意位置都有聚合点。将计算得到的分析结果与通过蒙特卡罗计算机模拟获得的相应结果进行对比,以检验理论的准确性。在所研究的所有温度和密度值下,对于模型不同位置的斑块,这些理论都是准确的。该模型的 IET 对关联函数与计算机模拟结果吻合良好。TPT 和 IET 与能量、化学势以及自由、单键和双键结合粒子比例的蒙特卡罗值都吻合得很好。

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