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DOE OSTI · 2527355

Solvent Screening for Separation Processes Using Machine Learning and High-Throughput Technologies

Edaugal, Justin P. [Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)]·Zhang, Difan [Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)] (ORCID:0000000175302378)·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)
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Abstract

As the chemical industry shifts toward sustainable practices, there is a growing initiative to replace conventional fossil-derived solvents with environmentally friendly alternatives such as ionic liquids (ILs) and deep eutectic solvents (DESs). Artificial intelligence (AI) plays a key role in the discovery and design of novel solvents and the development of green processes. This review explores the latest advancements in AI-assisted solvent screening with a specific focus on machine learning (ML) models for physicochemical property prediction and separation process design. Additionally, this paper highlights recent progress in the development of automated high-throughput (HT) platforms for solvent screening. Finally, this paper discusses the challenges and prospects of ML-driven HT strategies for green solvent design and optimization. To this end, this review provides key insights to advance solvent screening strategies for future chemical and separation processes.

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Artificial intelligenceDeep eutectic solventsHigh-throughput screeningIonic liquidsMachine learningSolvent extraction

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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)] (ORCID:0000000175302378), 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). 2025-03-05. Solvent Screening for Separation Processes Using Machine Learning and High-Throughput Technologies. https://doi.org/10.1021/cbe.4c00170

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