[1]杨立波,陈永平,张程宾,等.受限Lennard-Jones流体自扩散系数的分子动力学模拟[J].东南大学学报(自然科学版),2011,41(2):317-320.[doi:10.3969/j.issn.1001-0505.2011.02.020]
　Yang Libo,Chen Yongping,Zhang Chengbin,et al.Molecular dynamics simulation of self-diffusion coefficient of confined Lennard-Jones fluid[J].Journal of Southeast University (Natural Science Edition),2011,41(2):317-320.[doi:10.3969/j.issn.1001-0505.2011.02.020]
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受限Lennard-Jones流体自扩散系数的分子动力学模拟()
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《东南大学学报(自然科学版)》[ISSN:1001-0505/CN:32-1178/N]

卷:
41
期数:
2011年第2期
页码:
317-320
栏目:
能源与动力工程
出版日期:
2011-03-20

文章信息/Info

Title:
Molecular dynamics simulation of self-diffusion coefficient of confined Lennard-Jones fluid
作者:
杨立波; 陈永平; 张程宾; 施明恒
(东南大学能源与环境学院, 南京 210096)
Author(s):
Yang Libo; Chen Yongping; Zhang Chengbin; Shi Mingheng
(School of Energy and Environment, Southeast University, Nanjing 210096, China)
关键词:
分子动力学; 自扩散系数; Lennard-Jones流体; 径向分布函数
Keywords:
molecular dynamics;  self-diffusion coefficient;  Lennard-Jones fluid;  radial distribution function
分类号:
TK124
DOI:
10.3969/j.issn.1001-0505.2011.02.020
摘要:
基于平衡态分子动力学(EMD)方法,建立了受限空间中的Lennard-Jones(LJ)流体自扩散模型.采用径向分布函数对LJ流体微观结构进行了表征,模拟了LJ流体在纳米尺度受限空间中的自扩散系数,并将其与相应的自由空间内LJ流体自扩散系数进行了比较,同时从分子水平分析了温度、密度和受限尺度对自扩散系数的影响.研究结果表明:受限空间内LJ流体自扩散系数随受限尺度的增大而逐渐增大; 与自由空间一样,受限LJ流体自扩散系数也随温度的升高而近似线性增加,随密度的增加而逐渐减小,但始终小于相同温度、密度条件下自由空间所对应值.并且根据文献中的实验数据验证了该模型的准确性.
Abstract:
A self-diffusion model of Lennard-Jones (LJ) fluid in confined space was developed by using equilibrium molecular dynamics (EMD) simulation method. The radial distribution function is utilized to analyze the LJ fluid microstructure. The self-diffusion coefficient of LJ fluid in the nanoscale confined space is calculated and compared with that in free space. The effects of temperature, density, and confined scale on the self-diffusion coefficient are all investigated and discussed at the molecular level. The results indicate that the LJ fluid self-diffusion coefficient in confined space increases with the increasing confined scale. Similar to that in free space, the LJ fluid self-diffusion coefficient in confined space also increases approximately in a linear fashion with temperature, while it decreases gradually with the increasing density. However, the LJ fluid self-diffusion coefficient in confined space is smaller than that in free space with the same temperature and density. In addition, the accuracy of the self-diffusion coefficient calculated by the present model is verified by the experimental data available in the literature.

参考文献/References:

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备注/Memo

备注/Memo:
作者简介:杨立波(1986—),男,硕士生;陈永平(联系人),男,博士,教授,博士生导师,ypchen@seu.edu.cn.
基金项目:国家自然科学基金资助项目(51076028).
引文格式: 杨立波,陈永平,张程宾,等.受限Lennard-Jones流体自扩散系数的分子动力学模拟[J].东南大学学报:自然科学版,2011,41(2):317-320.[doi:10.3969/j.issn.1001-0505.2011.02.020]
更新日期/Last Update: 2011-03-20