基于MVVM的ReaxFF MD模拟的化学反应数据系统的建立  

Chemical Reaction Data System for ReaxFF MD Simulations Implemented Based on MVVM

作　　者：魏财熠 夏诏杰[2,3] 李晓霞 郑默[2,3] 任春醒 李双明[1] Wei Caiyi;Xia Zhaojie;Li Xiaoxia;Zheng Mo;Ren Chunxing;Li Shuangming(College of Chemical Engineering,Shenyang University of Chemical Technology,Shenyang 110142,China;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 Science,Beijing 100049,China)

机构地区：[1]沈阳化工大学化学工程学院,沈阳110142 [2]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,北京100190 [3]中国科学院大学化学工程学院,北京100049

出　　处：《科技通报》2024年第1期1-7,25,共8页Bulletin of Science and Technology

基　　金：国家自然科学基金(22173106);多相复杂系统国家重点实验室开放基金(MPCS-2021-D-03)。

摘　　要：基于反应力场(reactive force field,ReaxFF)的反应分子动力学模拟的结果分析具有挑战性。国际首个ReaxFF MD化学反应分析及可视化工具VARxMD(visulization and analysis of ReaxFF molecular dynamics)可自动生成不同时刻之间完整的化学反应列表,通过物种检索进一步对反应路径进行分类。但VARxMD目前的反应分析针对的是某一确定条件下单一的ReaxFF MD模拟轨迹,利用VARxMD分析获得一次模拟的完整反应列表需要消耗大量计算资源和时间。本文提出基于数据库来储存VARxMD反应分析结果数据,基于数据库检索进一步分析反应的思路,并采用MVVM(model-view-view model)的系统设计模式、结合渐进式框架Vue.js建立了ReaxFF MD模拟的化学反应数据系统ReaxMDDB(reaction database of ReaxFF MD simulation)。系统应用于多个RP-3模型热解和氧化模拟反应数据的结果表明:该系统不仅实现了多个ReaxFF MD模拟的详细反应的统一分析和化学反应的2D分子结构显示,而且可永久保存模拟获得的反应数据集以备后续进一步分析反应机理。ReaxMDDB具有很好的通用性,为认识不同反应模拟所揭示的共性化学反应机理提供了方便的平台。It is complex and challenging in analyzing simulation results for reactive molecular dynamics method using ReaxFF force field.VARxMD(visulization and analysis of ReaxFF molecular dynamics)is the world's first ReaxFF MD chemical reaction analysis and visualization tool that can automatically generate a complete list of chemical reactions,and further classify reaction paths by species screening and searching.However,the current reaction analysis of VARxMD is on basis of a single ReaxFF MD simulation trajectory under a certain condition due to the computational capability limitation.In this work,a reaction database of ReaxFF MD simulation(ReaxMDDB)was created to store chemical reaction data from the VARxMD reaction analysis.ReaxMDDB was implemented by employing the system design pattern of MVVM(Model-View-View Model)and combined with the progressive framework Vue.js.The application of ReaxMDDB to the pyrolysis and oxidation simulations of multiple RP-3 models under different simulation conditions indicate that the system not only realizes the unified analysis of detailed reactions of multiple ReaxFF MD simulations,but also the reactions are displayed in 2D molecular structure.Moreover,ReaxMDDB provide a platform for permanent preservation of the reaction data sets analyzed from ReaxFF MD.ReaxMDDB is applicable to any other reaction data from ReaxFF MD simulations,thus provides a convenient platform for revealing chemical reaction mechanism through re-visiting reaction details from varied multiple simulations of ReaxFF MD.

关 键 词：反应数据库 反应分子动力学 化学信息学 MVVM ReaxFF MD 

分 类 号：O6-04[理学—化学]