"Development of the ReaxFF Reactive Force Fields and Applications...."
June 10 @ 3:00 PM - 4:00 PM - Burton Morgan Center Room 129
While quantum mechanical (QM) methods allow for highly accurate atomistic scale simulations,
their high computational expense limits applications to fairly small systems
(generally smaller than 100 atoms) and mostly to statical, rather than dynamical, approaches.
Force field (FF) methods are magnitudes faster than QM-methods, and as such can be
applied to perform nanosecond-dynamics simulations on large (>>1000 atoms) systems. However,
these FF-methods can usually only describe a material close to its equilibrium state and
as such can not properly simulate bond dissociation and formation.
- Bonnie Kauffman