Molecular screening of alcohol and polyol adsorption onto MFI-type zeolites.


Configurational-bias grand canonical Monte Carlo (CB-GCMC) simulations and expanded ensemble (EE)-CB-GCMC simulations were performed to obtain adsorption isotherms of alcohols and polyols onto MFI-type zeolites from the gas phase and aqueous solution. In adsorption from both phases, Henry's constants and heats of adsorption at infinite dilution for straight… (More)
DOI: 10.1021/la204710j


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