From Molecular Interaction to Macroscopic Diffusion: A Brief Journey

Abstract

Macroscopic behaviours of bulk materials, such as the transport of mass, momentum, and energy, are largely determined by microscopic molecular interactions. In this seminar, we will go through a brief journey starting from quantifying intermolecular forces by quantum chemistry calculations and ending at our destination of first-principle prediction of diffusion coefficients of fuels in the gas phase. An important bridge in the passage from microscopic interaction to macroscopic diffusion, the Chapman-Enskog theory, will be discussed, along with our latest attempt of extending the theory’s application range to anisotropic polyatomic molecules.

Speaker

Dr Huangrui Mo is an Assistant Professor in the Institute of Mechanics, Chinese Academy of Sciences (CAS) since 2021. He received a BEng in Naval Architecture and Ocean Engineering from Huazhong University of Science and Technology in 2011 and an MS in Fluid Mechanics from the Institute of Mechanics, CAS in 2014. Sponsored by the Natural Science and Engineering Research Council of Canada (NSERC), He received his PhD in Mechanical Engineering from the University of Waterloo, Canada in 2019. From 2019 to 2021 he worked at Tsinghua University as a postdoc. He has published papers on numerical framework and methods in Int. J. Numer. Methods Fluids, J. Appl. Phys., and Shock Waves as the first and corresponding author. He actively contributes to the open source community and developed influential projects such as ArtraCFD on Github. His current research interests include numerical methods for hypersonic flows and first-principle predictions of transport coefficients rooted on molecular interactions.