A Key Player for Designing Novel Energy-Related Materials: Reactive Force Field Simulation

Title
A Key Player for Designing Novel Energy-Related Materials: Reactive Force Field Simulation
Authors
한상수
Keywords
Reactive force field; Molecular dynamics; Battery; Catalyst
Issue Date
2014-04
Publisher
한국물리학회 학술논문발표회
Abstract
A reactive force field (ReaxFF) was first developed to make practical the molecular dynamics simulation of large scale reactive chemical systems by van Duin and Goddard in 2001 (J. Phys. Chem. A 2001, 105, 9396-9409). In contrast to classical molecular dynamics (MD) simulations with empirical force fields (FFs), one can predict chemical reactions including bond breaking and formation in large scale systems by using the ReaxFF-MD simulation where all of the ReaxFF parameters are from quantum mechanical (QM) calculations such as density functional theory 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 briefly introduce a theory in the ReaxFF and then discuss recent results on lithiation in silicon nanowires for Li-ion battery.
URI
http://pubs.kist.re.kr/handle/201004/48483
Appears in Collections:
KIST Publication > Conference Paper
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