煤热解模拟新方法—ReaxFF MD的GPU并行与化学信息学分析  

Coal pyrolysis simulation by GPU-enabled Reax FF MD and cheminformatics analysis

作　　者：李晓霞 郑默[1,2,3] 韩君易[1,2,3] 郭力[1,2] 刘晓龙 乔显杰[1,2] 袁小龙[1,2] 

机构地区：[1]多相复杂系统国家重点实验室 [2]中国科学院过程工程研究所,北京100190 [3]中国科学院大学,北京100049

出　　处：《中国科学：化学》2015年第4期373-382,共10页SCIENTIA SINICA Chimica

基　　金：国家自然科学基金(21373227;91434105;21073195;21103196);多相复杂系统国家重点实验室自由探索项目基金(MPCS-2012-A-05)资助

摘　　要：针对Reax FF MD模拟煤热解反应机理存在的模拟计算效率和化学反应分析能力缺乏这两个关键问题,本课题组提出将GPU(graphics processing unit)高性能计算与化学信息学分析相结合的新方法,建立了国际上首个基于GPU的Reax FF MD程序系统GMD-Reax及国际上首个Reax FF MD模拟的化学反应分析系统VARx MD,大幅提升了Reax FF MD计算大规模煤分子模型的计算能力,实现了煤热解模拟结果中复杂反应的直接分析.利用该方法可将反映复杂煤结构特点的大规模煤分子模型作为一个整体进行Reax FF MD的模拟,所获得的煤热解主要产物随温度和时间演变的趋势及煤热解详细的化学反应信息,是实验方法或其他计算方法难以得到的.因此本课题组认为GPU并行与化学信息学分析相结合的Reax FF MD模拟新方法为从分子层次上系统认识煤热解转化过程的复杂化学反应机理提供了可能.This paper overviews the new methodology that combines GPU-based high performance computing and cheminformatics analysis for ReaxFF MD simulation. The methodology was proposed to overcome the obstacles of the expensive computational costs and reaction analysis capability lacking in exploration of chemical reaction mechanisms of coal pyrolysis. With the creation of GMD-Reax and VARxMD, the first GPU-enabled ReaxFF MD codes with significant improved computational performances and the first tool allowing for chemical reaction analysis and visualization of ReaxFF MD trajectory, large scale coal models with about 10000 atoms can be simulated. The observed evolution of pyrolyzates with temperature and time, and the detailed chemical reactions obtained in the simulations can provide additional insights on coal pyrolysis, which is hardly accessible experimentally or with other computational methods. We believe that the methodology is promising for a deep and comprehensive understanding of the complex reaction mechanism in coal pyrolysis.

关 键 词：REAXFF MD GMD-Reax VARxMD 煤热解 化学反应分析 GPU高性能计算 反应机理 

分 类 号：TQ530.2[化学工程—煤化学工程]