Configurational-bias Monte Carlo simulations in the Gibbs ensemble and the TraPPE force field are used to explore liquid-liquid extraction and zeolite-based sorption processes for the separation of ethanol and water at concentrations found in fermentation broths.  The simulations provide molecular-level insights on how the architecture of primary, secondary, and tertiary alcohols and of hydrophobic zeolites influence separation selectivity and capacity.

Separation of ethanol and water using solvents and zeolites: Molecular-level insights from simulation studies

243rd National Meeting (2012)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.