| MD模拟方法研究圆柱形纳米微孔的吸附平衡 |
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| 引用本文： | 方霞,徐靖中,梁世强,张秉坚.MD模拟方法研究圆柱形纳米微孔的吸附平衡[J].工程热物理学报,2002,23(6):718-720. |
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| 作者姓名： | 方霞 徐靖中 梁世强 张秉坚 |
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| 作者单位： | 1. 中国科学院工程热物理研究所,北京,100080
2. 浙江大学化学系,浙江,杭州,310027 |
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| 基金项目： | 国家重点基础研究发展规划资助项目（No.973项目） |
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| 摘 要： | 本文用MD（分子动力学）模拟方法对圆柱形纳米微孔中的Lennard-Jones流体的物理吸附平衡及界面现象进行了研究。模拟中引入新型势模型,采用了计数法计算平衡压力,预测了在不同孔径下（直径为 3～5nm）的吸附等温线,分析了毛细凝聚理论用于纳米微孔吸附的局限性。并比较了同一纳米尺度的窄缝形微孔和圆柱形微孔吸附的差异。
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| 关 键 词： | 分子模拟 吸附 纳米孔 |
| 文章编号： | 0253-231X(2002)06-0718-03 |
| 修稿时间： | 2001年12月5日 |
INVESTIGATION OF MOLECULAR POTENTIAL IN NANOPORES BY MD SIMULATION |
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| FANG Xia,XU Jing-Zhong,LIANG Shi-Qiang,ZHANG Bing-Jian.INVESTIGATION OF MOLECULAR POTENTIAL IN NANOPORES BY MD SIMULATION[J].Journal of Engineering Thermophysics,2002,23(6):718-720. |
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| Authors: | FANG Xia XU Jing-Zhong LIANG Shi-Qiang ZHANG Bing-Jian |
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| Institution: | FANG Xia XU Jing-Zhong LIANG Shi-Qiang ZHANG Bing-Jian2 |
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| Abstract: | In this paper, the physical adsorption equilibrium and phase interface of a L-J fluid in a cylindrical nanopore were investigated by MD simulation. A new potential model was introduced. The equilibrium vapor-phase pressure in the nanopore was calculated by so called "particle counting method? The isotherms of the nanopores with different diameters (3~5 nm) were predicted, and the insufficiency of the capillary- condensation theory in explaining nanopores adsorption was analyzed. The difference of adsorption between slit-like nanopore and cylindrical nanopore was compared with each other. |
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| Keywords: | MD simulation adsorption nanopor |
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