MONTE CARLO SIMULATION OF SPHERICAL AND LINEAR LENNARD-JONES MOLECULE MIXTURES

贾纯山; 汪文川; 卢焕章

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MONTE CARLO SIMULATION OF SPHERICAL AND LINEAR LENNARD-JONES MOLECULE MIXTURES

更新时间：2025-12-16

- MONTE CARLO SIMULATION OF SPHERICAL AND LINEAR LENNARD-JONES MOLECULE MIXTURES
- CIESC Journal Issue 1, (1994)
- 作者机构：
  
  北京化工学院化工系,北京化工学院化工系,北京化工学院化工系北京 100029,北京 100029,北京,100029
- 作者简介：
- 基金信息：
- DOI：
  CLC： Q02
- Online First：25 February 1994，
  
  Published：25 February 1994
- 稿件说明：
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贾纯山, 汪文川, 卢焕章. MONTE CARLO SIMULATION OF SPHERICAL AND LINEAR LENNARD-JONES MOLECULE MIXTURES[J]. CIESC Journal, 1994, (1).
DOI：

贾纯山, 汪文川, 卢焕章. MONTE CARLO SIMULATION OF SPHERICAL AND LINEAR LENNARD-JONES MOLECULE MIXTURES[J]. CIESC Journal, 1994, (1). DOI：

摘要

本文用Monte Carlo方法对球形-线性Lennard-Jones流体混合物进行了计算机模拟。推导出含有该类线性分子的体系能量、压力和化学位的长程校正公式

并用于NPT系综模拟

研究了组成对体系物性的影响

为进一步模拟链状分子及聚合物体系打下基础。

Abstract

A binary mixture consisting of spherical and linear Lennard-Jones molecules has been simulated by using the Monte Carlo method. Long range corrections for internal energy

pressure and chemical potential have been derived and implemented for the NPT ensemble simulation of the system. Macroscopic and excess properties of the sysem

i. e. volume

density and excess enthalpy

excess volumes

excess entropy have been calculated at different compositions. The results provide a basis for the simulation of chain-like and polymer molecule mixtures.

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