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对甲基苯酚高温热解的ReaxFF-MD模拟
Authors
李晓霞
郭力
高明杰
Publication date
1 January 2014
Publisher
Abstract
甲基苯酚是煤热解产物之一,其高温热解反应可能是影响煤热解过程二次反应及最终热解产物性质的重要因素。本文利用ReaxFF MD方法[1]就对甲基苯酚热解机理进行研究,模型体系由1000个对甲酚分子构成。考察了主要热解产物的生成顺序及产物分布随温度的演变规律,结果表明苯、甲苯等芳香产物随温度升高先增多后减少,而氢气、甲烷等小分子气体随温度单调增加。本文还基于ReaxFF可视化分析工具VARxMD[2]分析获得了初始反应机理及主要产物的生成路径
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Last time updated on 09/11/2016