Sang Soo Han
Korea Institute of Science and Technology , South Korea
Title: Reactive force field simulation for design of energy-related materials
Biography
Biography: Sang Soo Han
Abstract
For the practical use of silicon as anodes for Li-ion batteries, understanding their lithiation and delithiation mechanisms at the atomic level is of critical importance. Also, understanding the nature and formation of the solid-electrolyte interphase (SEI) formed in Li-ion batteries is very significant for improving their functionality. To accurately predict the lithiation/delithiation behaviors of Si anodes and SEI formations between the anode and electrolytes, a computer simulation method to predict chemical reactions in large-scale systems is necessary. In this aspect, a molecular dynamics simulation with first-principles based reactive force fields (ReaxFFs) should be the best choice. In this talk, I will present recent ReaxFF works regarding lithiation/delithiation of pristine, carbon-coated, and oxidized Si nanowires, along with the SEI formation on Si electrodes. And then, I will introduce a multi-scale simulation platform called iBat (battery.vfab.org) for Li-ion battery that has been developed in our research center.