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Rapid Solvent Screening Using Thermodynamic Models for Recovery of 2,3-Butanediol from Fermentation by Liquid-Liquid Extraction

Rapid Solvent Screening Using Thermodynamic Models for Recovery of 2,3-Butanediol from Fermentation by Liquid-Liquid Extraction, Snehal D. Birajdar, Sasisanker Padmanabhan, and Srinivasan Rajagopalan. Journal of Chemical and Engineering Data 2014, 59  (8), 2456–2463.

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Abstract

Different classes of solvents were explored for liquid liquid extraction (solvent extraction) of 2,3-butanediol (BDO) from aqueous solutions. Initially, the activity coefficients (gamma(infinity)) of BDO in various solvents were predicted using thermodynamic models, namely conductor-like-screening model-real solvents (COSMO-RS) and universal functional group activity coefficient model (UNIFAC-LL). These models were validated by comparing the distribution coefficients (K-d) predicted from modeling with experimental data for the solvents. Lower chain alcohols and derivatives of phenol showed highest K-d. 1-butanol, 2-sec-butylphenol (SBP) and cyclohexanol showed experimental K-d of 1.6, 1.2 and 0.9, respectively in aqueous fermented BDO broth. The UNIFAC-LL and COSMO-RS based predictions provided qualitative trend for the ranking of solvents, in reasonable agreement with the experimental data. In terms of numerical ability, UNIFAC-LL model performance is better compared to COSMO-RS. However, this work shows that the incorporation of newly improvised UNIFAC parameters in the UNIFAC-LL calculations provides a very satisfactory result, much closer to the experimental values. Therefore, newly parametrized UNIFAC-LL could be used for further studies on process modeling, design, and scale up of BDO extraction from aqueous solution.

BibTeX

@article{ ISI:000340442000013,
Author = {Birajdar, Snehal D. and Padmanabhan, Sasisanker and Rajagopalan, Srinivasan},
Title = {Rapid Solvent Screening Using Thermodynamic Models for Recovery of 2,3-Butanediol from Fermentation by Liquid-Liquid Extraction},
Journal = {Journal of Chemical and Engineering Data},
Year = {2014},
Volume = {59},
Number = {8},
Pages = {2456-2463},
Month = {},
Abstract = {Different classes of solvents were explored for liquid liquid extraction (solvent extraction) of 2,3-butanediol (BDO) from aqueous solutions. Initially, the activity coefficients (gamma(infinity)) of BDO in various solvents were predicted using thermodynamic models, namely conductor-like-screening model-real solvents (COSMO-RS) and universal functional group activity coefficient model (UNIFAC-LL). These models were validated by comparing the distribution coefficients (K-d) predicted from modeling with experimental data for the solvents. Lower chain alcohols and derivatives of phenol showed highest K-d. 1-butanol, 2-sec-butylphenol (SBP) and cyclohexanol showed experimental K-d of 1.6, 1.2 and 0.9, respectively in aqueous fermented BDO broth. The UNIFAC-LL and COSMO-RS based predictions provided qualitative trend for the ranking of solvents, in reasonable agreement with the experimental data. In terms of numerical ability, UNIFAC-LL model performance is better compared to COSMO-RS. However, this work shows that the incorporation of newly improvised UNIFAC parameters in the UNIFAC-LL calculations provides a very satisfactory result, much closer to the experimental values. Therefore, newly parametrized UNIFAC-LL could be used for further studies on process modeling, design, and scale up of BDO extraction from aqueous solution.},
DOI = {10.1021/je500196e},
ISSN = {0021-9568},
ResearcherID-Numbers = {Padmanabhan, Sasisanker/E-8502-2012},
ORCID-Numbers = {Padmanabhan, Sasisanker/0000-0003-2292-889X},
Unique-ID = {ISI:000340442000013},
}

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