The technique of coarse-graining has been in existence for a number of years. In this talk a perspective on coarse-graining will be presented for quantum mechanical systems and, in particular, for �integrating out� the quantum degrees of freedom, resulting in an effective �empirical� force field for the remaining ones. This procedure amounts to a process of renormalization of the quantum electronic interactions into new effective ones acting on the remaining system variables (e.g., the system nuclei). The approach provides a systematic means for the development of simplified but accurate forcefields, including reactive ones, from quantum electronic structure calculations such as ab initio MD simulations. The technique of force matching is shown to be a rigorous procedure for carrying such calculations and the approach can also be extended to the case of chemically reactive processes. Applications will be given to hydrated excess protons and hydroxide ions in aqueous systems, the complex and unexpected behavior of these ions in polymer membranes for fuel cells, and the charge solvation and migrations at electrode-electrolyte interfaces in energy storage devices such as lithium ion batteries.

Multiscale simulation of energy conversion and storage materials

246th National Meeting (2013)

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