| 受限Lennard-Jones流体自扩散系数的分子动力学模拟 |
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| 引用本文： | 杨立波,陈永平,张程宾,施明恒.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. |
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| 作者姓名： | 杨立波 陈永平 张程宾 施明恒 |
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| 作者单位： | 东南大学能源与环境学院,南京,210096 |
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| 基金项目： | 国家自然科学基金资助项目 |
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| 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...
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| 关 键 词： | 分子动力学 自扩散系数 Lennard-Jones流体 径向分布函数 |
Molecular dynamics simulation of self-diffusion coefficient of confined Lennard-Jones fluid |
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| Yang Libo Chen Yongping Zhang Chengbin Shi Mingheng.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. |
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| Authors: | Yang Libo Chen Yongping Zhang Chengbin Shi Mingheng |
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| Institution: | Yang Libo Chen Yongping Zhang Chengbin Shi Mingheng (School of Energy and Environment,Southeast University,Nanjing 210096,China) |
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| 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... |
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| Keywords: | molecular dynamics self-diffusion coefficient Lennard-Jones fluid radial distribution function |
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