无定形碳的逆向蒙特卡洛法建模  

Reverse Monte Carlo Method for Amorphous Carbon Modeling

作　　者：朱育丹[1] 吕玲红[1] 陆小华[1] 

机构地区：[1]南京工业大学化学化工学院,南京210009

出　　处：《化学进展》2007年第11期1646-1652,共7页Progress in Chemistry

基　　金：国家杰出青年科学基金(No.29925616);海外青年学者合作研究基金(No.20428606);国家自然科学基金(No.200236010;20376032);江苏省自然科学基金(No.BK2002016);国家重点基础研究发展计划(973)项目(No.2003CB615700)资助

摘　　要：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,综述了在使用RMC法建立无定形碳结构模型时的两大难点,即模拟结构的真实性问题和大尺寸孔网络的建模问题的改进方法和发展趋势。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. 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 in 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.

关 键 词：无定形碳 逆向蒙特卡洛法 建模 

分 类 号：O641.12[理学—物理化学] O723.5[理学—化学]