新葡萄88805官网“博约学术论坛”系列报告第53期
来源： 作者： 发布时间：2014-09-23邀请人：
报告人：
时间： 2014-09-23
地点：
主讲人简介：
报告人：张萃 博士 (加州大学 戴维斯分校)
时 间：2014年9月25日（星期四）上午10:00
地 点：中心教学楼610ABSTRACT
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 devices with desirable characteristics and performances. In this talk, I will
first present a comprehensive
first principle analysis of the structural, vibrational and thermodynamic properties of hydrogen bonding network in liquid water and ion solutions at different levels of theory, in conjunction with large-scale atomistic simulations to investigate dielectric and dipolar behaviors of the liquid in different thermodynamic regions and under confi
nement with graphene sheets. Then I will focus on discussing electronic structure and energy alignment of aqueous solutions which play a key role in determining reactivity at aqueous interfaces, e.g. in photoelectrochemical cells and batteries. Recent studies on nano-energetic materials, i.e. functionalized graphene sheets and high energy nitrogen-content molecules, will be presented at the end, emphasizing the structural and energetic properties of materials and the functionalization and decomposition mechanisms of composites, related to energy applications such as propellant combustion.
CURRICULUM VITAE
Cui Zhang received her B.Sc. degree in Applied Physics from Dalian University of Technology and her Ph.D. degree in Physical Chemistry from University of California at Davis, working with Prof. Giulia Galli. Then she joined the Chemistry Department of Princeton University as a postdoctoral scholar, in collaboration with Prof. Annabella Selloni and Prof. Roberto Car. Her research activity is focusing on applying advanced theoretical and computational methodologies to investigate complex aqueous environments and nanoenergetic materials, tackling problems of interest in materials and processes for energy-related applications.
联系方式：新葡萄88805官网办公室 （68913163）
邀 请 人： 姚裕贵 教授
网 址：http:/