Water clusters within nanoscale confinements from first-principles simulations

摘要：

Water molecules confined in the nanoscale environments is of great importance for understanding many biological activities of macromolecules as well as for designing novel molecular devices. Using first-principles density functional theory, we have systematically investigated two kinds of model systems to mimic the water clusters confined in the nanoscale nonpolar and polar confinements, namely, carbon fullerene cages 1 and finite single-walled carbon nanotubes, investigating in MS program.

作者: Lu Wang Fengyu Li Jijun Zhao

作者单位: Laboratory of Materials Modification by Laser, Electron, and Ion Beams, School of Physics and Optoelectronic Technology and College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, China

会议类型: 国际会议

会议名称: 第四届国际分子模拟与信息技术应用学术会议(The 4th International Conference of Molecular Simulations and Applied Informatics Technologies)

会议地点: 广州

会议语种:英文

页码: 815-815

在线出版日期: 2008-11-01（万方平台首次上网日期，不代表论文的发表时间）