Chemical kinetics is a rapidly growing field. The equations and algorithms involved in simulations are continually becoming more complex and result in the need for more computational power. Simulations of large reactive chemical systems are especially difficult and result in multi-scale simulations in several different respects: time, system size, reactive channels, and produced and consumed chemical species.  The Accelerated Molecular Dynamics with Chemistry (AMolDC) program has been developed for several years and aims to model these complex reactive systems while utilizing high-level quantum mechanical potentials.  Simulations have been performed of systems as large as 384 atoms to examine the computational scaling of AMolDC in serial, parallel, and interpolated potential and gradients.  Significant gains in the computational costs of the simulations were demonstrated while using the interpolation of the potential and gradients.

Computational studies of quantum mechanical and molecular mechanical calculations using multiscale chemical simulations

243rd National Meeting (2012)

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