"First Principles Reactive Force Fields and the Application to Complex Chemical Processes"

William A. Goddard, III

Charles and Mary Ferkel Professor

of Chemistry, Materials Science, and Applied Physics

Director, Materials and Process Simulation Center (MSC)

California Institute of Technology (139-74)

Pasadena, CA 91125, USA

Email: wag@wag.caltech.edu

 

Many problems of practical chemical importance require an accurate description of complex reactions and yet are far too large to allow accurate quantum mechanical description of the reactive events. To obtain a practical yet accurate description of the reaction chemistries for such systems we have been developing the ReaxFF reactive force fields to allow a classical mechanical treatment of such systems. The parameters in ReaxFF are obtained totally from quantum mechanical descriptions of prototypical reactions chosen to cover all reasonable reaction types. This approach is being applied to processes involving a wide range of materials. We will illustrate some of the recent progress with applications to various problems in materials ranging from metals and oxides to semiconductors and polymers to nucleic acids and proteins. Examples to be covered will be selected from:

        Structures and processes at oxide interfaces with metals and semiconductors

        Processing, Rheology, and Failure Mechanisms of Amorphous metals;

        Mechanisms and processes in synthesis of nanoscale systems.

        Reaction Processes in complex Heterogeneous catalytic systems

        Shock induced detonation of high energy materials;

        First principles modeling of ferroelectrics;