The direct simulation of the chemistry of complex combustive systems has only been feasible through the use of reactive force fields in the last decade or so. Recent advances in a method for the interpolation of quantum mechanical (QM) energy and force surfaces along with a way of formulating an adaptive, multilevel QM/MM description of these complex systems has paved a way of being able to approach the direct simulation of these complex systems using multiple levels of QM theory. The Accelerated Molecular Dynamics with Chemistry (AMolDC) program has been written to perform such simulations and expands both system size and simulation times by employing an accurate, local, and optimized interpolant that greatly accelerates the speed of the simulations. The interpolant has been employed over large and diverse chemical species and their accuracy and computational studies employing them within the framework of an adaptive, multilevel QM/MM methodology will be reported.

Toward first principles QM simulations of complex reactive systems

245th National Meeting (2013)

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