세미나안내

[2018 01 24] 특별세미나 _DR. Sang Soo Han (KIST)

Introduction to Reactive Force Field Simulation and Its Applications for Material Design

관리자 | 2018.01.22 15:05 | 조회 460


Introduction to Reactive Force Field Simulation and Its Applications

for Material Design

 

 Date: 2018. 01. 24(WED) , 17:00 ~ 18:15

 Place: Science Building, Room.202 Multimedia Room

 Speaker: Dr. Sang Soo Han (Center for Computational Science, KIST)

Host of a Seminar: Prof. Seung Soo Oh & Donghwa Lee

Abstract:

 

Quantum mechanical (QM) calculations such as ab-initio and density functional theory provide accurate information of materials and allow us to simulate chemical reactions, but only the small size of systems (usually ~100 atoms) would be considered in real calculations due to complexity of the calculation. On the other hand, empirical atomistic simulations such as classical molecular dynamics (MD) enable us to simulate large systems (>1 million atoms), but the accuracy would more or less deficient than the QM calculations. Moreover, with the empirical methods it is very difficult to simulate chemical reactions. In this seminar, I will introduce the reactive force field (ReaxFF) which is bridged between the QM calculations and empirical simulations, leading to a seamless simulation between them. With the ReaxFF, one can predict chemical reactions including bond breaking and formation in large scale systems where all of the ReaxFF parameters are from QM calculations to provide high accuracy. It means that the ReaxFF-MD simulation provides accuracy of QM calculations as well as description of large scale systems of atomistic simulations at the same time. Accordingly, the ReaxFF has been extensively used to simulate various materials including metals, ceramics, polymers, and other organic materials. Here, I will discuss a theory in the ReaxFF and then show recent applications such as battery and hydrogen storage.

 

Dept. of MSE / BK21+





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