自组装的分子动力学模拟

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。

Molecular Dynamics Simulations of Self-Assembling

The current research about self-assembly by the means of molecular dynamics simulation 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 dependent specific heat are also presented in this paper. Therefore the idea that inspecting the oscillating parameters with respect to frequency dependent specific heat might be helpful to understand the process of self-assembly and computer simulations is proposed.