A Key Player for Designing Novel Energy-Related Materials: Reactive Force Field Simulation
- A Key Player for Designing Novel Energy-Related Materials: Reactive Force Field Simulation
- Reactive force field; Molecular dynamics; Battery; Catalyst
- Issue Date
- 한국물리학회 학술논문발표회
- 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.
- Appears in Collections:
- KIST Publication > Conference Paper
- Files in This Item:
There are no files associated with this item.
- RIS (EndNote)
- XLS (Excel)
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.