甲醇在临界介质中扩散的蒙特卡罗模拟

CIESC Journal

• RESEARCH NOTES • 上一篇

甲醇在临界介质中扩散的蒙特卡罗模拟

贾玉香^a,b; 郭向云^a

^a State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, CAS, Taiyuan 030001, China
^b School of Chemical and Materials Engineering, Southern Yangtze University, Wuxi 214122, China

收稿日期:1900-01-01 修回日期:1900-01-01 出版日期:2006-06-28 发布日期:2006-06-28
通讯作者: 贾玉香

Monte Carlo Simulation of Methanol Diffusion in Critical Media

JIAYuxiang^a,b; GUOXiangyun^a

^a State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, CAS, Taiyuan 030001, China
^b School of Chemical and Materials Engineering, Southern Yangtze University, Wuxi 214122, China

Received:1900-01-01 Revised:1900-01-01 Online:2006-06-28 Published:2006-06-28
Contact: JIA Yuxiang

摘要/Abstract

摘要： The diffusion behavior of methanol in different critical media (n-pentane, n-hexane, n-heptane and acetone) was investigated by the Monte Carlo (MC) method. From the simulation results, the diffusion constant of methanol molecule in the critical n-hexane is much larger than those in n-pentane, n-heptane and acetone. By analyzing the microscopic configurations of the critical mixtures, it is found that the diffusion constant of methanol is related to the local solvent clustering around methanol, but it does not exhibit strong dependence on the size of solvent cluster around methanol. Moreover, the survival time of the solvent cluster plays an important role in determining the diffusion constant.

关键词: critical fluids;Monte Carlo simulation;methanol;diffusion

Abstract: The diffusion behavior of methanol in different critical media (n-pentane, n-hexane, n-heptane and acetone) was investigated by the Monte Carlo (MC) method. From the simulation results, the diffusion constant of methanol molecule in the critical n-hexane is much larger than those in n-pentane, n-heptane and acetone. By analyzing the microscopic configurations of the critical mixtures, it is found that the diffusion constant of methanol is related to the local solvent clustering around methanol, but it does not exhibit strong dependence on the size of solvent cluster around methanol. Moreover, the survival time of the solvent cluster plays an important role in determining the diffusion constant.

Key words: critical fluids, Monte Carlo simulation, methanol, diffusion

贾玉香, 郭向云. 甲醇在临界介质中扩散的蒙特卡罗模拟[J]. CIESC Journal.

JIAYuxiang, GUOXiangyun. Monte Carlo Simulation of Methanol Diffusion in Critical Media[J]. .

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甲醇在临界介质中扩散的蒙特卡罗模拟

Monte Carlo Simulation of Methanol Diffusion in Critical Media

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