DOE OSTI · 2584441
Machine Learning-Driven Solvent Screening for Biobased 2,3-Butanediol Extraction
Abstract
Biobased 2,3-butanediol (2,3-BDO) is a valuable biomass-derived chemical due to its versatility in being transformed into a wide variety of products. However, the separation and purification of 2,3-BDO from fermentation broth remain a significant challenge owing to its high boiling point and hydrophilic nature. Herein, we developed a machine learning (ML)-based screening workflow that uses molecular calculations as training data and requires only a small number of experimental measurements for validation to identify alternative solvent candidates for the liquid–liquid extraction (LLE) of 2,3-BDO from aqueous solution. In particular, 130 density functional theory (DFT) calculations with the implicit solvation method not only built a correlation between the computational partition coefficient and the experimental distribution coefficient of 2,3-BDO but also parameterized an Extra-Trees ML model to screen the distribution coefficient for a wider range of 6717 organic solvents. The experimental measurements of only 24 solvents were needed to validate the computational results. A list of 50 prioritized solvents was proposed for 2,3-BDO LLE, and seven additional experimental measurements were conducted to further verify our selected solvents. The impact of the extraction temperature and solvent-to-feed ratio was also investigated for selected solvents in experiments. Furthermore, this work suggested alternative solvents for 2,3-BDO LLE and proposed a versatile workflow that requires fewer experiments and can be applied to a broader range of LLE studies.
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Edaugal, Justin P. [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)], Zhang, Difan [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000175302378), Lewis, Tyrell S. A. [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)], Liu, Dupeng [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)] (ORCID:0000000269514064), Glezakou, Vassiliki-Alexandra [Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)] (ORCID:0000000160287021), Sun, Ning [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)] (ORCID:0000000296899430). 2025-08-01. Machine Learning-Driven Solvent Screening for Biobased 2,3-Butanediol Extraction. https://doi.org/10.1021/acs.iecr.5c01569
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