报告题目（Title）：Multi-scale Modeling of Nanoparticles under Real Condition
真实情况下纳米颗粒的多尺度模拟（固体材料表面结构与功能研究研讨会报告之一）
报告人（Speaker）:高嶷（中科院上海应用物理研究所，上海高等研究院张江实验室）
报告时间（Time）：2019年6月28日（周五）下午14：00-15：00
报告地点（Place）：校本部E106（ICQMS conference room）
邀请人（inviter）：李永乐
报告摘要（Abstract）：
The size and structure of nanoparticles are crucial for their catalytic activities. How to understand and even control the size and shape evolution of nanoparticles under reaction condition is a big challenge in heterogeneous catalysis. With the development of advanced in-situ techniques, the variation of size and structures of metal nanoparticles have been observed and real-time tracked. However, despite the experimental achievements, the understanding and precise prediction of these evolutions is still a challenging and demanding task. Herein, we developed a series of multi-scale models 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.1-5Moreover, the sintering process of metal nanoparticles are also simulated at the atomic level. Our model offers possibilities for obtaining atomic-scale structures and insights beyond the experimental limits.
Keywords: multiscale modeling, nanoparticle, real condition, structure, sintering.
Reference
1. Zhu B, Xu Z, Wang CL, Gao Y, Nano Lett.2016, 16, 2628-2632.
2. Tang M, Zhu B, Meng J, Zhang X, Yuan W, Zhang Z, Gao Y, Wang Y, Mater. Today Nano2018, 1, 41-46.
3. Duan M, Yu J, Meng J, Zhu B, Wang Y, Gao Y,Angew. Chem. Int. Ed. 2018, 57, 6464-6469.
4. Yuan W, Zhang D, Ou Y, Fang K, Zhu B, Yang H, Hansen T, Wagner J, Zhang Z, Gao Y,Wang Y, Angew. Chem. Int. Ed.2018, 57, 16827-16831.
5. Li X, Zhu B, Qi R, Gao Y, Adv. Theory Simul.2019,2,1800127.
报告人简介：
高嶷研究员1997年和2002年在南京大学分别获得理学学士和理学博士学位，之后在香港科技大学和美国University of Nebraska-Lincoln进行博士后等研究工作，现为中国科学院上海高等研究院研究员。高嶷研究员长期从事理论化学和计算材料的研究工作，系统研究基于金、碳、硅为主的纳米材料结构和性质。近年来致力于开辟对复杂体系多尺度模拟方法的开发和应用，多项工作被国际学术杂志及网站焦点报道。