Speaker：Cui Zhang（Princeton University）

Chair Person: Wei Kang (Distinguished research fellow)

Date：October 14, 13:30-14:30

Place：Room 210 COE Building No.1

Report Introduction:

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.
 

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