报告题目：Can Theory Real-time Reproduce the Structural Evolution of Nanoparticles under Real Environments?

时 间：2018年10月10日 下午14:30
报告人：高嶷 研究员
单 位：中科院上海应用物理研究所
报告地点：吉林大学前卫南校区生命科学楼502会议室
主办单位：吉林大学原子与分子物理研究所

摘要：The unique properties of nanoparticles are determined by their structures. How to understand and even control the structural evolution of nanoparticles under working conditions is a big challenge for experiments. It has been proved that many reactive gases/liquids hold the capability of changing the structures and properties of metal nanoparticles. However, despite the experimental achievements, the understanding and precise prediction of dynamic evolution of the structures is still a challenging and demanding task. Herein, we developed Multi-scale Operando Simulation Package (MOSP) to quantitatively simulate the static and dynamic structural evolution of metal nanoparticles under different experimental conditions, including size, composition, temperature, pressure, gas/liquid, gas mixtures and supports. Our model offers possibilities for obtaining atomic-scale structures and insights beyond the experimental limits.

报告人简介：高嶷，中国科学院上海应用物理研究所研究员，博士生导师。主要从事计算物理、化学和材料学方面研究，近年来研究重点聚焦于真实反应环境中纳米尺度系统结构、性质与功能的理论研究，独立发展多尺度反应环境定量模型MOSP软件包。共发表Nature Communications, Science Advances, PNAS, JACS, PRL, Angew. Chem. Int. Ed., Nano Lett.等论文100多篇。