Multiscale modelling aided materials design for energy conversion and storage

Abstract:

Materials are at the heart of the enabling technologies for energy conversion and storage. Understanding the materials properties and performance relation is a first step towards designing better materials for improved performance, which often requires the assistance of models. This talk will introduce our endeavour to develop the modelling capability at multiple length scales, including: (1) a recently developed 3D microstructure modelling framework based on 3D pore-scale lattice Boltzmann method, to underpin the multi-physics phenomenon (e.g. multiphase flow) and chemical/electrochemical performance, in relation to materials structure/properties, exemplified by electrode design applications for proton exchange membrane fuel cells, redox flow batteries and lithium-ion batteries. (2) molecular models to reveal the impact of the atomic features of electrode materials on battery performance, using sodium ion battery anode as an example; (3) first principle simulations for developing advanced catalysts for CO₂ conversion and hydrogen production.

Bio:

Dr Cai is a Senior Lecturer in the Department of Chemical and Process Engineering. Prior to joining Surrey, she was a research associate at Imperial College London where she led the Modelling and Simulation workpackage within a four-year EU FP7 funded project "RelHY" on hydrogen production based on solid oxide electrolysers. She obtained her PhD degree in Chemical Engineering from University of Edinburgh (UK), and developed molecular models to understand the relation between the microstructure of porous materials and the associated adsorption and transport processes. Her undergraduate and master training was in Materials Science and Engineering from Tsinghua University (China), where she learnt a wide range of materials and started her research interest in carbon and nanoporous materials.

Webpage: https://www.surrey.ac.uk/people/qiong-cai