ReaxFF MD模拟结果分析中化学反应路径网络的发现  

Discovery of chemical reaction networks in analysis of ReaxFF MD simulations

作　　者：贺巧鑫 任春醒 李晓霞[1,2] 郭力 张婷婷[1,2] 高明杰 韩嵩 HE Qiaoxin;REN Chunxing;LI Xiaoxia;GUO Li;ZHANG Tingting;GAO Mingjie;HAN Song(State Key Laboratory of Multiphase Complex Systems,Institute of Process Engineering,Chinese Academy of Sciences,Beijing 100190,China;School of Chemical Engineering,University of Chinese Academy of Sciences,Beijing 100049,China)

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

出　　处：《计算机与应用化学》2019年第4期299-303,共5页Computers and Applied Chemistry

基　　金：国家自然科学基金委重大计划(91641102);国家自然科学基金委重大计划(91434105);国家重点研发计划(2016YFB0600302);国家自然科学基金面上项目(21373227)

摘　　要：反应分子动力学(ReaxFFMD)是一种极具潜力可应用于模拟较大规模分子体系(>10,000个原子)化学反应的新方法。大规模ReaxFF MD模拟得到的原子轨迹和键级信息中蕴含着复杂的化学反应信息,人工分析机理并不现实。利用作者课题组开发的反应分子动力学分析与可视化工具VARxMD可从模拟结果中自动获取物种信息和详细的化学反应列表,并提供了基于子结构等特征对反应物种及其参与的反应进行分类。本工作在此基础上,进一步扩展了对指定起始反应物物种与目标产物物种之间的所有反应路径的搜索、并构建化学反应网络的功能。本文概要介绍反应路径的搜索策略,并以含能材料CL-20热分解生成N2产物为例,介绍了反应路径搜索得到的反应路径及其交互式可视化的应用。Reactive molecular dynamics(ReaxFF MD) is a promising new method that can be applied to study complex chemical reactions in large scale reactive molecular systems(>10,000 atoms). There are huge amount of underlying chemical reactions in the trajectory and bond order files obtained in ReaxFF MD simulations, which is not practical to discover manually. VARxMD is a reaction analysis and visualization tool for ReaxFF MD developed by the author’s research group. VARxMD can automatically obtain unique species, detailed chemical reaction lists with detailed reaction sites from ReaxFF MD simulation results. In addition, reactions can be classified into different groups based on the characteristics of substructures and reaction sites of specified species. On the basis of the analysis data of VARxMD, this work extends the functions of reaction pathway search and construction of the chemical reaction network between specified reactant and product in the reaction list. The search strategy of reaction paths is briefly overviewed. Application of the interactive functions of the reaction pathway searching is presented with an example of reaction pathway analysis from CL-20 molecule decomposition to production of N2 in thermal decomposition of energetic materials CL-20.

关 键 词：ReaxFF MD VARxMD 反应路径 化学反应网络 

分 类 号：TQ015.9[化学工程] TP391.9[自动化与计算机技术—计算机应用技术]