高压下液态硝基甲烷的分子动力学模拟

刘红; 魏冬青; 赵纪军; 郭永新; 龚自正

doi:10.11858/gywlxb.2004.04.006

高压下液态硝基甲烷的分子动力学模拟

doi: 10.11858/gywlxb.2004.04.006

刘红^1,2,3,
魏冬青^3,4,
赵纪军^1,5,
郭永新²,
龚自正^1,6,

1.
西南交通大学物理研究所，四川成都 610031；
2.
辽宁大学物理系，辽宁沈阳 110036；
3.
天津师范大学生物信息与药物开发研究所，天津 300074；
4.
Montreal Institute of Technology, Montreal, Quebec, Canada H3X 2h9;
5.
Institute of Shock Physics, Washington State University, Box 642816, Pullman, WA 99164-2816, USA;
6.
Geophysical Laboratory, Carnegie Institution of Washington, 5251 Broad Branch Rd., N. W., Washington, DC 20015-1305, USA

详细信息

通讯作者:
龚自正

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出版历程
- 收稿日期: 2003-11-13
- 修回日期: 2004-03-01
- 发布日期: 2004-12-05

Molecular Dynamic Study of Liquid Nitromethane under High-Pressure

1.
Institute of Physics, Southwest Jiaotong University, Chengdu 610031, China;
2.
Department of Physics, Liaoning University, Shenyang 110036, China;
3.
Institute of Bioinformatics and Drug Discover, Tianjin Normal University, Tianjin 300074, China;
4.
Montreal Institute of Technology, Montreal, Quebec, Canada H3X 2h9;
5.
Institute of Shock Physics, Washington State University, Box 642816, Pullman, WA 99164-2816, USA;
6.
6. Geophysical Laboratory, Carnegie Institution of Washington, 5251 Broad Branch Rd., N. W., Washington, DC 20015-1305, USA

More Information

Corresponding author: GONG Zi-Zheng

摘要

摘要: 对高压下液态硝基甲烷的性质进行经典和基于第一性原理计算的Car-Parrinello分子动力学（CPMD）模拟。利用经典势的分子动力学（MD）模拟研究了高压压缩状态下液态硝基甲烷的结构和热力学性质，得到了高达14.2 GPa压力下的理论Hugoniot数据。对于一些热力学函数，如总能和粒子速度，经典势模拟给出了很好的总趋势，基本特征和实验观测一致。但是在给定的密度下，经典模拟预言的Hugoniot压力偏高。在几个选定的密度下，进行了CPMD模拟，得到了二体相关函数、速度自相关函数、振动光谱和其它的热力学性质，并与经典模拟结果进行了比较。对二体相关函数的分析表明经典势的短程部分的刚性可能太强，从而导致了比实验值高的理论压力值。对于某些二体相关函数，CPMD模拟和经典模拟结果差别很大，可以归结为量子效应。当压力增高时，量子模拟得到的振动光谱向高频部分移动的现象与实验观测相符合。
- 高压 /
- 含能材料 /
- 硝基甲烷 /
- 分子动力学模拟 /
- Car-Parrinello方法 /
- 热力学性质
Abstract: The thermodynamic properties of liquid nitromethane under high-pressure have been determined using molecular dynamic (MD) simulations based on classical empirical potentials and first-principles Car-Parrinello method (CPMD). Classical MD simulations were carried out to study the structural and thermodynamics properties of nitromethane under high pressure, and the theoretical Hugoniot was obtained up to 14.2 GPa. For some thermodynamic functions, such as total energy, particle velocity, the classical MD simulations agree well with experimental results. However, it predicts a higher Hugoniot pressure at given density. The CPMD simulations were performed at several selected densities. The radial pair correlation functions, velocity auto-correlation functions, vibration spectra, and other thermodynamic properties have been obtained and compared with the results of classical MD. The careful analysis of the pair correlation functions reveals that the short-range part of the classical potential may be too stiff. There are substantial differences for pair correlation functions between CPMD and classical simulations, while such difference can be attributed as quantum effects. The vibration spectra of liquid nitromethane were obtained from CPMD simulations at ambient conditions and at high pressure. The pressure-induced shifts of vibrations to high frequency predicted by CPMD are consistent with the experimental observation.
- high pressure /
- energetic materials /
- nitromethane /
- molecular dynamics simulations /
- Car-Parrinello method /
- thermodynamic properties

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