| 徐桦教授的计算机模拟工作评述 |
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| 引用本文： | 纪晓波,朱素华.徐桦教授的计算机模拟工作评述[J].常熟理工学院学报,2008,22(4):1-6. |
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| 作者姓名： | 纪晓波 朱素华 |
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| 作者单位： | 1. 上海大学,理学院化学系,上海,200444
2. 上海大学,理学院化学系,上海,200444;常熟理工学院,物理与电子科学系,江苏,常熟,215500 |
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| 摘 要： | 从三个方面评述了徐桦在分子动力学（简称MD）模拟方面所做的工作。一、移植了Anastasion和Fineham编著的大型MD程序到IBM4341和4361机上，对MD在国内推广起了促进和推动作用。二、模拟了熔盐及其互易系的性质，为一些困难实验现象和微观细节提供了合理解释。三、模拟了五个著名的压力非晶态系统。提供了实验上不能提供的微观细节，解释了某些重要实验事实。提出了不少新观点，为材料科学研究的进展做出了贡献。
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| 关 键 词： | 分子动力学模拟 MD程序 熔盐 压力诱导非晶态 材料科学研究 |
| 文章编号： | 1008-2794(2008)04-0001-06 |
| 修稿时间： | 2008年3月30日 |
Review on Molecular Dynamics Simulations Practised by Professor Xu Hua |
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| JI Xiao-bo,ZHU Su-hua.Review on Molecular Dynamics Simulations Practised by Professor Xu Hua[J].Journal of Changshu Institute of Technology,2008,22(4):1-6. |
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| Authors: | JI Xiao-bo ZHU Su-hua |
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| Institution: | Jl Xiao-bo, ZHU Su-hua ( 1. Department of Chemistry, College of Sciences, Shanghai University, Shanghai 200444, China ; 2. Department of physics and electronics, Changshu Institute of Technology, Changshu 215500, China) |
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| Abstract: | In three respects,the molecular dynamics simulations practised by professor Xu Hua were reviewed.1.The large MD program created and edited by n.Anastasion and D.Fincham was planted into IBM4341 and 4361.He spread MD simulation and pushed it forward in China.2.The systems of molten salts and their exchanges were simulated by him.The reasonable explanations and micro structures for experimental data and their anomalous properties were be offered.The pressure-induced non-crystallizations were simulated for five famous systems.The micro structural details were got,which could not offered by the experiments as yet.The explanations of some difficult points were given.The relation between micro structures and macro properties was also given.He has put forward some new viewpoints and some insights.And he has made a great contribufion to the research of material science. |
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| Keywords: | molecular dynamics simulation molten salt pressure-induced non-crystallization MD program material science |
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