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1 由ReaxFF MD和VARxMD获得的煤热解升温过程中挥发分自由基参与的被稳定和缩聚反应随温度的竞争协调趋势及与此相关的焦油/焦炭产物的质量分数演化（图1(b)是基于文献[22]中数据的重新绘制，Copyright 2017, Taylor & Francis）

Fig.1 Evolving trends of reactions with volatile radicals involved and the mass percentages of the related char/tar products obtained from ReaxFF MD and VARxMD (Fig.1 (b) was replotted based on the data of Ref. [22]. Copyright 2017, Taylor & Francis)