| 气体在水中扩散过程的分子模拟 |
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| 引用本文： | 许辉,刘清芝,胡仰栋,刘美慧. 气体在水中扩散过程的分子模拟[J]. 计算机与应用化学, 2009, 26(2) |
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| 作者姓名： | 许辉 刘清芝 胡仰栋 刘美慧 |
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| 作者单位： | 1. 中国海洋大学化学化工学院,山东,青岛,266100
2. 青岛农业大学理学院,山东,青岛,266109 |
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| 摘 要： | 用分子动力学(MD)模拟法模拟正则系综下氧气、甲烷等4种气体,在水中的扩散过程.计算扩散系数采用微分--区限变分法.结果表明:水分子数目相同下计算不同分子数气体的扩散系数差别较大.与氨基酸相比,其扩散系数模拟值并不总是随着浓度的增加而减小,而是先增大后减小.4种气体在水中的扩散系数与文献值相对比,模拟结果与实验结果吻合较好.研究结果表明采用分子模拟手段可以获得具有工业应用价值的扩散系数,从而有助于计算传质学的发展.
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| 关 键 词： | 分子模拟 分子动力学 气体 扩散系数 |
Molecular dynamic simulation of diffusion coefficient of gas in water |
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| Xu Hui,Liu Qingzhi,Hu Yangdong,Liu Meihui. Molecular dynamic simulation of diffusion coefficient of gas in water[J]. Computers and Applied Chemistry, 2009, 26(2) |
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| Authors: | Xu Hui Liu Qingzhi Hu Yangdong Liu Meihui |
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| Affiliation: | 1*;1.College of Chemistry and Chemical Engineering;Ocean University of China;Qingdao;266100;Shandong;China;2.Qingdao Agriculture University;266109;China |
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| Abstract: | Using molecular dynamics(MD) simulation,the diffusion of 4 gases,such as oxygen and methane were simulated in constant (NVT) ensemble trajectory,and the diffusion coefficients were analyzed by differentiation-interval variation method.Results of the investigations show that the diffusion coefficients of the same solution differed a lot when they were calculated with different molecule -number samples,and the diffusion coefficients at first increased with the increasing of the gas,but then decreased.Comparin... |
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| Keywords: | molecular simulation MD gas diffusion coefficient |
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