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Molecular insights for the optimization of solvent‐based selective extraction of ethanol from fermentation broths
Author(s) -
Keasler Samuel J.,
Lewin John L.,
Siepmann J. Ilja,
Gryska Nicole M.,
Ross Richard B.,
Schultz Nathan E.,
Nakamura Masayuki
Publication year - 2013
Publication title -
aiche journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.958
H-Index - 167
eISSN - 1547-5905
pISSN - 0001-1541
DOI - 10.1002/aic.14055
Subject(s) - chemistry , solvent , aqueous solution , ethanol , selectivity , extraction (chemistry) , monte carlo method , chromatography , organic chemistry , catalysis , mathematics , statistics
Simulations and experiments were carried out to explore the solvent extraction of ethanol from aqueous solution using a series of seven 10‐carbon alcohols. It is shown that configurational‐bias Monte Carlo simulations in the Gibbs ensemble coupled with the TraPPE‐UA force field can be utilized for predictive screening of the different extraction abilities (in terms of capacity factor and selectivity) of these alcohols. Analysis of the simulation trajectories indicates that extraction capacity is connected to the stabilization of larger ethanol/water cluster in the organic solvent, whereas selectivity is improved when smaller ethanol/water clusters are more prevalent. © 2013 American Institute of Chemical Engineers AIChE J , 59: 3065–3070, 2013