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化学进展 2007, Vol. 19 Issue (9): 1249-1257 前一篇   后一篇

• 综述与评论 •

自组装的分子动力学模拟

邓平晔1,2 张冬海1 田亚峻1 陈运法1* 丁辉3   

  1. 1.中国科学院过程工程研究所 北京 100080;
    2.北京市理化分析测试中心 北京 100089;
    3.北京市科学技术研究院 北京 100089
  • 收稿日期:2005-09-05 修回日期:2006-12-14 出版日期:2007-09-24 发布日期:2007-09-25
  • 通讯作者: 陈运法
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导出 被引次数 ( 16 )

Molecular Dynamics Simulations of Self-Assembling

Deng Pingye 1,2;Zhang Donghai 1; Tian Yajun 1; Chen Yunfa 1*; Ding Hui 3   

  1. 1. Institute of Process Engineering, Chinese Academy of Sciences , Beijing 100080 China;
    2. Beijing center for Physical and Chemical Analysis , Beijing 100089 China;
    3. Beijing Academy of Science and Technology, Beijing 100089 China
  • Received:2005-09-05 Revised:2006-12-14 Online:2007-09-24 Published:2007-09-25
  • Contact: Chen Yunfa
简要回顾了近年来国内外分子动力学模拟自组装的研究，对已报道的建模方法、可视化表现以及相关应用略作概述,并以此为基础对自组装过程的分子动力学模拟研究所面临的问题和尚需深入的内容进行了讨论。基于自组装、相变和涨落的固有联系，提出了以研究波动为手段，和以频率相关热容为研究对象的探索方向。希望能够为分子动力学模拟推动自组装研究提供有益的参考。
关键词： 分子动力学模拟, 自组装, 频率相关热容
The current research about self-assembly by the means of molecular dynamics simulations is briefly reviewed in this paper. Both the methods of computational modeling, and the visual representation of simulating results are briefly described respectively, coupling with their applications in certain topics. Based on the analyzing and discussing of the contributions of previous research，unclosed problems of molecular dynamics simulating self-assembly are proposed. The natural linkage of self-assembly with phase transition or with fluctuation indeed gives the clue of heading path, and consequently, the reports of oscillation in self-assembly and study of frequency depend specific heat are also presented in this paper. Therefore the idea that inspecting the oscillating parameters with respect to frequency depend specific heat in self-assembly might be helpful to understand the process of self–assembly and computational simulations is proposed.
Key words: molecular dynamics simulation, self-assembly, frequency dependent specific heat

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自组装的分子动力学模拟