Accelerating Solvent Selection for Type II Porous Liquids

Chang, Chao-Wen; Borne, Isaiah; Lawler, Robin M.; Yu, Zhenzi; Jang, Seung Soon; Lively, Ryan P.; Sholl, David S.

doi:10.1021/jacs.1c13049

Title: Accelerating Solvent Selection for Type II Porous Liquids

Journal Article · 15 February 2022 · Journal of the American Chemical Society

DOI: https://doi.org/10.1021/jacs.1c13049 · OSTI ID:1869096

Chang, Chao-Wen ^[1]; Borne, Isaiah ^[1]; Lawler, Robin M. ^[1]; Yu, Zhenzi ^[1];

^[1];

^[2]

Georgia Institute of Technology, Atlanta, GA (United States)
Georgia Institute of Technology, Atlanta, GA (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Type II porous liquids, comprising intrinsically porous molecules dissolved in a liquid solvent, potentially combine the adsorption properties of porous adsorbents with the handling advantages of liquids. Previously, discovery of appropriate solvents to make porous liquids had been limited to direct experimental tests. We demonstrate an efficient screening approach for this task that uses COSMO-RS calculations, predictions of solvent pK_a values from a machine-learning model, and several other features and apply this approach to select solvents from a library of more than 11,000 compounds. Additionally, this method is shown to give qualitative agreement with experimental observations for two molecular cages, CC13 and TG-TFB-CHEDA, identifying solvents with higher solubility for these molecules than had previously been known. Ultimately, the algorithm streamlines the downselection of suitable solvents for porous organic cages to enable more rapid discovery of Type II porous liquids.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: Korea Inst. of Energy Technology Evaluation and Planning (KETEP); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725; SC0012577

OSTI ID:: 1869096

Journal Information:: Journal of the American Chemical Society, Journal Name: Journal of the American Chemical Society Journal Issue: 9 Vol. 144; ISSN 0002-7863

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Title: Accelerating Solvent Selection for Type II Porous Liquids

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