Adsorption in microporous materials has been extensively studied for small guest molecules without strongly directional interactions, such as short alkanes or CO2, in the context of separation and storage of energy or greenhouse gases. The quest for alternative and sustainable sources for fuels and chemical feedstock has spurred active research in biomass conversion, in which separation of larger, oxygenated compounds from aqueous solutions is often involved. Microporous sorbents can potentially play an important role in enabling effective and energy-efficient separation processes for these systems, but the understanding of underlying sorption mechanisms via molecular simulation has been thwarted by the lack of transferable force fields and efficient algorithms. We present here some methodological advances, including the development of the TraPPE-zeo force field, that enables accurate predictions of the adsorption of any type of molecule in all-silica zeolites, and the combination of various configurational-bias Monte Carlo schemes for enhanced sampling. We demonstrate how these developments can help one to tackle problems of practical interest, such as the adsorption of alcohols, polyols, and furfurals from aqueous solutions.

Understanding solution-phase adsorption of complex molecules in zeolites by molecular simulation

247th National Meeting (2014)

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