报告主题：Modeling quantum transport, reactions, batteries, … : a random walk across some non-equilibrium topics

主讲人：Natalio Mingo 教授（CEA-Grenoble, France）

主持人：李武 副教授

时 间：2023年8月28日周一11：00

地 点：致知楼706

报告摘要：

In 1872, Ludwig Boltzmann laid the conceptual foundations of equilibrium and non-equilibrium statistical mechanics, which revolutionized our understanding of the physical world. A century later, supercomputers have given rise to the new discipline of computational statistical mechanics. I will discuss several scattered problems involving physical systems out of equilibrium, which we are now better able to understand thanks to computer simulations:

- Can we really observe the quantum of thermal conductance? For 20 years reconciling experiment and theory at sub-K temperature has been elusive. [1]

- New ionic liquid-crystal electrolytes: how do they conduct ions, and how quickly? [2]

- Can nanoparticles really enhance the ionic conductivity of hybrid polymer electrolytes? [3]

- How does the solid electrolyte interphase in Li-ion batteries form? Computations using ab initio-trained machine learning potentials tell us what happens, with atomic resolution, during the first few nanoseconds of a reaction between an electrode and a solid electrolyte. [4]

[1] C. A. Polanco, A. van Roekeghem, B. Brisuda, L. Saminadayar, O. Bourgeois, and N. Mingo. Submitted to Science Advances (2023).

[2] Khan, M. S. et al. Ionic Liquid Crystal-Based Solid Electrolytes: Experiments and Modeling. arxiv.org/abs/2302.03639v1 (2023).

[3] J. Martin-Dalmas Cea, A. van Roekeghem, S. Mossa, & N. Mingo. Dynamics of lithium

transport in hybrid polymer electrolytes with SiO2 nanoparticles. Presented at the 2023 EMRS

spring meeting. Article in preparation (2023).

[4] G. Chaney, A. Golov, A. van Roekeghem, J. Carrasco, and N. Mingo. To be published.

嘉宾简介：

Dr. Natalio Mingo founded the materials theory group at LITEN, CEA-Grenoble in 2007. Prior to this appointment he was a staff scientist at NASA Ames Research Center in California (2000-2006). He has been the principal investigator on numerous research projects funded by the US National Science Foundation, NASA, and the EU, among others. Dr. Mingo has authored many publications, and is the originator of the shengBTE and almaBTE software projects. He received the “Etoiles de l’Europe 2018” prize from the French government, and was ranked as a “highly cited researcher” by Clarivate in 2021.