ReaxFF MD模拟揭示的煤热解挥发分自由基反应的竞争与协调

郑默,李晓霞

Revealing reaction compromise in competition for volatile radicals during coal pryolysis via ReaxFF MD simulation

Mo ZHENG,Xiaoxia LI

图4 由ReaxFF MD模拟获得的挥发分自由基在不同反应阶段后期的两类反应控制机制（被稳定反应和缩聚反应）在不同温度下恒温阶段随时间的演化规律

Fig.4 Number evolving tendencies of condensation reactions and stabilization reactions with volatile radicals involved at late pyrolysis stage obtained from ReaxFF MD simulations at different temperatures