Publication Date:
2013-02-12
Description:
We have carried out simulations and experiments to explore the solvent extraction of ethanol from aqueous solution using a series of seven 10-carbon alcohols. This work shows 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 clusters, whereas selectivity is improved when smaller ethanol/water clusters are more prevalent. © 2013 American Institute of Chemical Engineers AIChE J, 2013.
Print ISSN:
0001-1541
Electronic ISSN:
1547-5905
Topics:
Chemistry and Pharmacology
,
Process Engineering, Biotechnology, Nutrition Technology
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