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Ab initio and atomistic simulations of aqueous environments and nanomaterials for energy applications and material design



报告人:Cui Zhang(Princeton University)
时 间:2014年10月14日(周二)13:30—14:30
地 点:工学院1号楼210会议室
主持人:康炜 特聘研究员

报告简介:
The rapid development in designing appropriate materials and devices for clean and efficient energy challenges the researchers to provide theoretical and computational tools with better accuracy, improved efficiency and stronger predictive power. Density functional theory and ab initio molecular dynamics are powerful approaches to explore the fundamental properties of materials, gain insights into reaction mechanisms and provide guide in designing novel materials with desirable properties and performances. In this talk, I will first present studies on dielectric screening and dipolar responses of the liquid in different thermodynamic regions and under confinement. Then I will focus on discussing electronic structure and energy alignment of ionized solutions, which play a key role in determining reactivity. Recent investigations on nano-energetic materials, i.e. functionalized graphene sheets and high energy density molecules, will be presented at the end, focusing on the functionalization and decomposition mechanisms of composites, related to energy applications such as propellant combustion.


报告人介绍:
Cui Zhang, got his Ph.D on Physical Chemistry in the University of California (USA), is now a postdoctoral associate in Princeton University.

版权所有: 北京大学应用物理与技术研究中心

地址: 中国 北京 北京大学工学院1号楼402室 邮编:100871 电话:010-62753944 Email:zhoulixin@pku.edu.cn