有机蒸气-空气扩散系数的分子动力学模拟  

Molecular Dynamics Simulation of Organic Vapor-air Diffusion Coefficients

作　　者：郭淑婷[1] 黄维秋[1] 钟璟[2] 李丽[1] 吕成[1] 李旭飞[1] 

机构地区：[1]常州大学油气储运技术省重点实验室,常州213016 [2]常州大学石油化工学院,常州213164

出　　处：《科学技术与工程》2017年第11期282-287,共6页Science Technology and Engineering

基　　金：国家自然科学基金(51574044;21276029);江苏省高校"青蓝工程"(SCZ1409700002);江苏省科技成果转化专项资金(BA2015166)资助

摘　　要：气体扩散系数是一个重要的传质基础数据,基于分子模拟理论,利用分子模拟软件Materials Studio 7.0对部分有机蒸气-空气扩散系数,包括正戊烷、正己烷、正庚烷、正辛烷,进行分子动力学模拟,建立气体分子结构模型,构建晶胞,经弛豫、分子动力学运行后,对平衡体系进行分子动力学运行和分析,得到气体分子的均方位移曲线。输出相关数据并计算扩散系数,然后分析分子量及体系温度对模拟结果的影响情况,同时将扩散系数模拟值与实测值进行对比分析,从而验证了该方法的可行性。Gas diffusion coefficient is an important basic data of mass transfer. Based on the molecularsimulation theory, molecular simulation software of Materials Studio 7. 0 was used to simulate the molecular dynamic processes of some organic vapor-air diffusion, including n-pentane, n-hexane, n-heptane, and n-octane. The gas molecular structure model and unit cell were established, and the molecular dynamics of the balanced cell was analyzed after the relaxation and molecular dynamics of the cell was run, and then the curve of the mean square displacement （MSD） was obtained and the diffusion coefficients were calculated. Moreover, the effects of gas molecular weight and system temperature on the coefficients were discussed. Finally, the calculated coefficients and the measured coefficients were compared the errors were analyzed, and the result shows that the simulation method for the diffusion coefficient is feasible.

关 键 词：有机蒸气 传质 扩散系数 分子动力学 分子模拟 

分 类 号：TQ021.4[化学工程]