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2 由长时间ReaxFF MD恒温模拟获得的在柳林烟煤热解过程中挥发分自由基参与的被稳定反应和缩聚反应随时间的竞争演化规律

Fig.2 Number evolving tendencies of condensation reactions and stabilization reactions with volatile radicals involved obtained from long-time iso-thermal ReaxFF MD simulations at different temperatures