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基于Brenner作用势的碳纳米结构计算程序开发 被引量：1

DEVELOPMENT OF PROGRAM FOR CALCULATIONS OF CARBON NANOSTRUCTURES BASED ON BRENNER POTENTIAL
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摘要 数值模拟方法是当前人们研究纳米尺度结构的主要手段之一。以著名的分子模拟软件HyperChem为平台开发出基于第二代B renner作用势的用户计算程序,并应用于各种碳纳米结构的分子力学模拟,相关计算结果已经在若干国际刊物上发表。 Numerical simulation method is one of the main techniques used to study structures at the nanometer scale. Based on the secondgeneration Brenner potential, a user-designed computing program is developed on the platform of HyperChem, the well-known software for molecular chemical computation. Molecular mechanical simulations are preformed for various kinds of nanostructures and the results are published in several international journals.
作者 熊慧芳 肖潭
机构地区 汕头大学图书馆 汕头大学物理系
出处 《计算机应用与软件》 CSCD 北大核心 2006年第11期101-102,110,共3页 Computer Applications and Software
关键词 碳纳米结构 分子模拟 Brenner作用势 HyperChem Carbon nanostructures Molecular modeling Brenner potential HyperChem
分类号 TP311.52 [自动化与计算机技术—计算机软件与理论]
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参考文献11

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  • 2D. W. Brenner, O. A. Shenderova, J. A. Harrison, S. J. Stuart, B. Ni, andS. B. Sinnott, A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons. Journal of Physics:Condensed Matter 2002,14:783-802.
  • 3HyperChem,the molecular modeling software developed by Hypercube,Inc. USA.
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同被引文献10

  • 1黄克智,吴坚,黄永刚.纳米力学的兴起[J].机械强度,2005,27(4):403-407. 被引量：5
  • 2赵廷仕,罗辉.Ⅰ、Ⅱ复合型疲劳裂纹扩展的探讨[J].机械强度,1982,4(3):6-12.
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  • 7She C, Guo W. The out-of-plane constraint of mixed-mode cracks in thin elastic plates [ J ]. International Journal of Solids and Structures, 2007, 44: 3021-3034.
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计算机应用与软件
2006年 第11期

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