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化学进展 2007, Vol. 19 Issue (11): 1646-1652 前一篇   后一篇

• 综述与评论 •

无定形碳的逆向蒙特卡洛法建模*

朱育丹 吕玲红 陆小华**   

  1. (南京工业大学化学化工学院 南京 210009)
  • 收稿日期:2006-12-15 修回日期:2007-02-06 出版日期:2007-11-14 发布日期:2007-11-25
  • 通讯作者: 陆小华

Reverse Monte Carlo Method for Amorphous Carbon Modeling*

Zhu Yudan; Lu Linghong; Lu Xiaohua**   

  1. (College of Chemistry and Chemical Engineering, Nanjing University of Technology, Nanjing 210009, China)
  • Received:2006-12-15 Revised:2007-02-06 Online:2007-11-14 Published:2007-11-25
  • Contact: Lu Xiaohua
作为一种很有前景的建模方法,逆向蒙特卡洛法(Reverse Monte Carlo 简称RMC 法)在无定形碳结构研究中得到了广泛应用。本文阐述了RMC 法对于无定形碳材料结构识别的意义,简介了该法的基本原理,同时针对使用RMC 法建立无定形碳结构模型时遇到的两大难点:即模拟结构的真实性问题和大尺寸孔网络的建模问题,综述了该方法的改进和发展趋势。几何约束和能量约束的使用,提高了模拟结构的真实性;具有介孔的多孔碳模型的建立,将成为今后研究的热点。
As a promising modeling method, the Reverse Monte Carlo (RMC) method has been widely used in amorphous carbon study. In this paper, the significance of the RMC method in acquiring the detailed information about amorphous carbon structure is illuminated and the mechanism of the RMC method is also briefly introduced. Furthermore, there are two key points when applying the RMC method to modeling amorphous carbon. One is how to ensure accuracy and reality of the model developed by the RMC method,the other is how to model the large scale pore network structure of disordered porous carbon. Based on the two key points, this paper reviews the improvements and the tendency of this method in carbon study. Diverse geometry constraints and energy constraints for different type of carbon are introduced into the RMC method,which can effectively improve the accuracy and reality of the model structure. Modeling of disordered porous carbon with mesopores has the tendency to be the hot point in the future research of structure reconstruction

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摘要

无定形碳的逆向蒙特卡洛法建模*