Solvation and Evolution Dynamics of an Excess Electron in Supercritical CO2

摘要：

We present an ab initio molecular dynamics simulation of the dynamics of an excess electron solvated in supercritical CO2.The excess electron can exist in three types of states: CO2-core localized, dual-core localized, and diffuse states.

作者: Zhiping Wang Jinxiang Liu Meng Zhang Robert I.Cukier Yuxiang Bu

作者单位: The Center of Molecular Modeling & Simulation,Institute of Theoretical Chemistry,Shandong University Department of Chemistry,Michigan State University,East Lansing,Michigan 48824,USA

会议类型: 国内会议

会议名称: 第七届国际分子模拟与信息技术应用学术会议

会议地点: 苏州

会议语种:英文

页码: 222-226

在线出版日期: 2014-10-26（万方平台首次上网日期，不代表论文的发表时间）