【作者】 高加力； 陈鑫； 曲泽星； 吉琳； 李辉；

【Author】 Jiali Gao;Xin Chen;Zexing Qu;Lin Ji;Hui Li;Institute of Theoretical Chemistry, Jilin University;Department of Chemistry, Digital Technology Center and Supercomputing Institute,University of Minnesota;Department of Chemistry, Capital Normal University;

【机构】 吉林大学理论化学研究所； Department of Chemistry, Digital Technology Center and Supercomputing Institute, University of Minnesota； 首都师范大学化学系；

【摘要】 这篇报告介绍我们发展的全量子化学分块方法的初步结果,作为反应力场处理和探索燃烧过程中基元反应机理。烃类化合物的燃烧将会在原子尺度上实现模拟。最终,我们要用全量子化学反应力场在多尺度、多精度水平上描述燃烧过程。更多还原

【Abstract】 This report will focus on the recent progress of developing a new fragment based quantum mechanics force field(QMRF). QMRF can be applied to investigate the mechanism of the combustion reaction and discover elementary reaction channels. The combustion of hydrocarbons will be simulated at atomic level. Finally, we will describe the combustion at different scales and different accuracy based on the QMRF.更多还原