大规模反应分子动力学模拟方法与应用(包括ReaxFF MD计算程序GMD-Reax及反应分析程序VARxMD算法)

Mo Zheng, Xiaoxia Li, Li Guo, Investigation of N Behavior during Coal Pyrolysis and Oxidation Using ReaxFF Molecular Dynamics. Fuel 2018, 233, 867-876. (煤热解和氧化反应条件下N元素的反应行为)