引用本文: | 谭晓莉,曾新吾,王裴.REBO模型的平衡态分子动力学模拟[J].国防科技大学学报,2005,27(1):30-34.[点击复制] |
TAN Xiaoli,ZENG Xinwu,WANG Pei.Simulation of Equilibrium Molecular Dynamics of REBO Model[J].Journal of National University of Defense Technology,2005,27(1):30-34[点击复制] |
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REBO模型的平衡态分子动力学模拟 |
谭晓莉1, 曾新吾1, 王裴2 |
(1.国防科技大学 理学院,湖南 长沙 410073;2.北京应用物理与计算数学研究所,北京 100088)
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摘要: |
为了得到合适的“计算机实验”的“试样”进行固体炸药冲击起爆现象的分子动力学研究,对REBO模型进行了NVE,NVT两种平衡态分子动力学模拟;作为对比,同时还进行了不施加任何人工干预,系统的演化完全由运动方程驱动的分子动力学模拟,讨论了根据对“试样” 的不同要求选择适当模拟方法的原则。 |
关键词: 分子动力学 REBO模型 冲击起爆 |
DOI: |
投稿日期:2004-11-09 |
基金项目:国家自然科学基金资助项目(10176035) |
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Simulation of Equilibrium Molecular Dynamics of REBO Model |
TAN Xiaoli1, ZENG Xinwu1, WANG Pei2 |
(1.College of Science, National Univ. of Defense Technology, Changsha 410073, China;2.Institute of Applied Physics and Computational Mathematics, Beijing 100088, China)
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Abstract: |
In order to obtain the appropriate “sample” for “computer experiment”to study molecular dynamics of the shock detonation of solid explosives, we carried out simulation of NVE and NVT molecular dynamics using REBO model. In addition, we carried out the simulation without artificial scale, therein the evolution of the system is absolutely driven by movement functions. Finally, we discuss how to choose the appropriate simulation method for different requirements. |
Keywords: molecular dynamics REBO model shock initiation |
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