CAREER: Methods for Calculating Molecular Dynamics over Long Time Scales

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Graeme Henkelman of the University of Texas at Austin is supported by an award from the Theoretical and Computational Chemistry program for research to develop methods for simulation of molecular dynamics over long time scales. The range of systems which are currently capable of simulation is extended by this work through the implemention of AKMC with forces and energies from density functional theory. Applications being studied include the the formation and sintering dynamics of supported nanoparticles and their catalytic properties for fuel cell reactions. New methods, based upon finding free energy transition states, are being developed to bring accelerated dynamics from materials science to the biological sciences. The work also includes an educational component which involves the incorporation of Mathematica and Matlab modules in the physical science curriculum. The work is having a broader impact through the development of new computaional methods which will have wide applicability as well as through the integration of research and education.