Journal of Nanomedicine & Nanotechnology

Reactive force field simulation for design of energy-related materials

22^nd International Conference and Expo on Nanoscience and Molecular Nanotechnology

November 06-08, 2017 | Frankfurt, Germany

Sang Soo Han

Korea Institute of Science and Technology, South Korea

Keynote: J Nanomed Nanotechnol

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 firstprinciples 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.

Biography :

Sang Soo Han obtained his PhD degree from Korea Advanced Institute of Science and Technology (KAIST), Korea in 2005. From 2005-2009, he was a Post-Doctoral Researcher with Prof. William A Goddard III at California Institute of Technology, USA. Then, from 2009-2013, he worked as a Senior Research Scientist in Korea Research Institute of Standards and Science, Korea. Since June 2013, he has been a Senior/Principal Research Scientist at Korea Institute of Science and Technology, Korea. His research focuses on design of novel energy- and environmental-materials such as battery, catalysis, and gas storage/separation.