Development of Reactive Molecular Dynamics Simulations

Dündar Yılmaz, PhD

Department of Materials Science and Engineering

University of Florida

Rhines Hall 252 Gainesville, FL 32603

Ab initio or density functional theory (DFT) calculations havebeen employed to study the energetics and structures and reactionprocesses, however these methods have significant time and sizelimitations. Classical non-reactive empirical force fields, which arecommonly derived from experimental properties and/or quantumchemical calculations, can significantly reduce computational cost forlarge scale atomic simulations. However, because these force fieldsare generally only reliable near equilibrium with fixed bond ordersand fixed charges, they are not available to investigate transitionstates of chemical reactions and may be difficult to obtain for extremeconditions. In addition, atomic charges of a single value do notrespond to the local electrostatic environment.

In the past decades, the quality of force fields has greatlyimproved by employing bond order concept depending on the localchemical environment in reactive simulations.

These bond orderbasedreactive force fields allow the dissociation and creation ofchemical bonds during the dynamics simulation.Development of reactive molecular dynamics potentials relieson training parameter set with a database composed of experimentalresults and first principles calculations. In particular, parameter setfor charge optimized many body potentials of Al/Al2O3 systemsdeveloped. With this newly developed potential set, mechanicalproperties of polymer-ceramic based composite materials studied.

Tarih: 14.11.2012
Saat: 13:30
Yer: İşletme Konferans Salonu