Title: Development and application of the ReaxFF reactive force field method
Presenter: Adri van Duin
Affiliation: Penn State
Abstract: ReaxFF is a bond-order dependent force field method that includes a geometry-dependent polarizable charge distribution and enables reactive, atomistic scale dynamic simulations at a computational expense magnitudes lower than quantum mechanical (QM) simulations. While initially developed for first-row elements, over the last 10 years we found the method to be highly transferable, allowing us to develop ReaxFF descriptions for covalent, metallic, ionic and mixed systems all across the periodic system. We believe that transferable reactive force fields like ReaxFF provide a critical component of a multiscale simulation strategy for reactive systems. In this presentation, we will introduce the main concepts of the ReaxFF method, discuss its current integration within LAMMPS and show highlights of recent applications of ReaxFF to catalysis, combustion, biomaterials and interface chemistry.