HYDROPHILICITY OF BENZENE IN SUPERCRITICALAQUEOUS SOLUTIONS BY CANONICAL ENSEMBLEMONTE CARLO SIMULATION

金文正; 汪文川

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HYDROPHILICITY OF BENZENE IN SUPERCRITICALAQUEOUS SOLUTIONS BY CANONICAL ENSEMBLEMONTE CARLO SIMULATION

更新时间：2025-12-16

- HYDROPHILICITY OF BENZENE IN SUPERCRITICALAQUEOUS SOLUTIONS BY CANONICAL ENSEMBLEMONTE CARLO SIMULATION
- CIESC Journal Issue 2, (2000)
- 作者机构：
  
  北京化工大学化学工程学院!北京100029,北京化工大学化学工程学院,北京,100029
- 作者简介：
- 基金信息：
- DOI：
  CLC： 645
- Online First：25 April 2000，
  
  Published：25 April 2000
- 稿件说明：
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金文正, 汪文川. HYDROPHILICITY OF BENZENE IN SUPERCRITICALAQUEOUS SOLUTIONS BY CANONICAL ENSEMBLEMONTE CARLO SIMULATION[J]. CIESC Journal, 2000, (2).
DOI：

金文正, 汪文川. HYDROPHILICITY OF BENZENE IN SUPERCRITICALAQUEOUS SOLUTIONS BY CANONICAL ENSEMBLEMONTE CARLO SIMULATION[J]. CIESC Journal, 2000, (2). DOI：

摘要

用NVT系综MonteCarlo方法模拟了苯分子在常温及超临界条件下水溶液中的径向分布函数及微观结构图像 .模拟中

水采用SPC势能模型

苯分子采用单点LJ球型分子模型 .模拟时应用Metropolis抽样及周期边界条件 .应用Ewald方法考虑了水分子间的电荷长程作用 .考虑了 1 0个不同的模拟条件

得到了苯与水分子间的径向分布函数图

分析了苯在超临界水中的亲水性质随温度、密度及组成的变化 .通过分析得出了苯在超临界水中亲水的结论

并推荐了较为适宜的亲水超临界条件 .

Abstract

The NVT ensemble Monte Carlo method is used for the simulation of aqueous solutions of benzene in supercritical conditions for obtaining microscopic structures and the radial distribution functions(RDFs). The simple point charge(SPC) model and the LJ model with the optimized parameters by liquid simulations (OPLS) are adopted for the description of interactions between water and benzene molecules

respectively

in which the long range correction of Ewald is considered. RDFs for 10 cases are obtained to explain the behavior of benzene molecules changing from hydrophobic to hydrophilic

that takes place in the supercritical conditions. The effects of the variables

including temperature

concentration and density

on the microstructures of the aqueous sol-utionsare investigated. As a result

an appropriate condition for benzene molecules dissolving homogeneously in supercritical water is recommended.

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