Can Theory Real-time Reproduce the Structural Evolution of Nanoparticles under Real Environments?

‍                     by Dr. Gao Yi

Time: 14:30 pm, Oct. 10, 2018

Location: 502 Lecture Hall, Life Science Building

Hosted by: Institute of Atomic and Molecular Physics College of Physics

Abstract: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.