Department of chemistry
University of Nebraska-Lincoln
U.S.A.

报告摘要:
In this presentation, first principle molecular dynamics (FPMD) simulation method is employed on basis of density functional theory (DFT) to study the structure and dynamical properties of nanocluster, new form of material, water/ice system, and the interaction between water and material. The whole presentation includes such sub topics: 1.Structure of Boron80 (fullerene or not?). 2. Soft landing of gold clusters, and the catalysis properties. 3. C60s liquid under High pressure, a new form of carbon. 4. Hydrophobicity of graphene and monolayer BN from FPMD simulation. 4. Hydration of Li+, Na+, K+ in CNTs, potentially used in artificial ion channel. 5. Ferroelectric water in channel. 6. 2D ice growing on mica. 7. Direct measurement of hydrophobicity of protein.

报告人简介
李晖，1999年本科毕业于南京大学理科强化部。2008年获得南京大学理论化学博士。2008到2009年期间在新加坡国立大学表面科学实验室做博士后。2009至今在内布拉斯加林肯分校化学系做博士后。主要研究方向是用第一性原理的分子动力学模拟方法研究纳米材料的结构，性质，以及纳米尺度下的材料表面水，冰结构和性质。