ReaxFF simulations on reactive processes at the water/metal/metal oxide interface

COMP 11

Adri CT. van Duin, duin@wag.caltech.edu, Vyacheslav S. Bryantsev, and William A Goddard III, wag@wag.caltech.edu. Materials and Process Simulation Center, California Institute of Technology, Beckman Institute (139-74), Pasadena, CA 91125
The ReaxFF reactive force field allows for dynamical simulations on large (>>1000 atoms) reactive systems and has been applied to a wide range of materials, including molecular, metallic, ceramic and ionic systems. Recently, we have expanded the ReaxFF method to describe liquid water and reactions involving proton transfer in the water phase. This expansion, combined with existing ReaxFF formulations, allows for a wide range of new possibilities for reactive molecular dynamic simulations at metal/metal oxide/water interfaces and for biological systems. This presentation will describe the force field development process and will give examples of recent interface studies.
 

Molecular Mechanics
8:30 AM-11:40 AM, Sunday, August 19, 2007 BCEC -- 161, Oral

Division of Computers in Chemistry

The 234th ACS National Meeting, Boston, MA, August 19-23, 2007