We present the latest in the development of multi-scale simulation methods for aqueous catalytic processes. As society is shifting from the traditional fossil fuel dependency to bio-based feedstocks, industrial production processes as well as academic research methods are adapting with it. The conversion of biomass-derived molecules � which are highly soluble in water � to industrially valuable chemicals involves mainly aqueous reactions. Because water, with its extended hydrogen bond networks and Bronsted acid/base reactivity, plays such an active role in the reactions, computational simulations require explicit description of the solvent environment. While a multi-scale description of the reaction processes is necessary to make these simulations feasible, the diffusive nature of the solution introduces difficulties in localizing the high-resolution region.1 We will discuss the challenges involved in a combined quantum mechanical / molecular mechanical (QM/MM) simulation of acid/base catalyzed aqueous reactions, using the conversion of glyceraldehyde to lactic acid as an illustrative example.R. E. Bulo, C. Michel, P. Fleurat---Lessard, P. Sautet, J. Chem. Theory Comput. 2013, 9 , 5567�5577.

Multiscale modeling of chemistry in water: Applications in biomass conversion

248th National Meeting (2014)

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