作者: Jing Li , Shaohua Jin , Guanchao Lan , Shusen Chen , Qinghai Shu
DOI: 10.1039/D0CE00199F
关键词:
摘要: … ReaxFF reactive molecular dynamics simulations have been … In this study, the ReaxFF reactive molecular dynamics … H 2 O, NO 2 , and CO 2 molecules occurs during the whole oxidation …