Critical role of solvation on CC13 porous organic cages for design of porous liquids

Rimsza, Jessica M.; Nenoff, Tina M.

doi:10.1016/j.molliq.2024.124731

Title: Critical role of solvation on CC13 porous organic cages for design of porous liquids

Journal Article · 11 April 2024 · Journal of Molecular Liquids

DOI: https://doi.org/10.1016/j.molliq.2024.124731 · OSTI ID:2472765

^[1]; Nenoff, Tina M. ^[1]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)

Efficient carbon capture requires the design of new materials with high CO₂ selectivity and gas adsorption capacity that can be incorporated into existing industrial processes. Porous liquids (PLs) are promising candidate materials that consist of a nanoporous host and a solvent forming a liquid with permanent porosity based on exclusion of the solvent from the interior of the nanoporous host. Stable PLs are based on solvent-nanoporous host interactions, which can be evaluated through molecular simulations. Here, time- and temperature-dependent density functional theory simulations were performed between four solvents, 2-bromophenol, 4-methylphenol, 2,4-dimethylphenol, and cyclohexanone and the CC13 porous organic cage (POC) as a prototypical PL composition. Overall, minimal reactions occurred in the PL including no changes in the POC structure. Additionally, POC-solvent coordination occurred through interactions of neighboring functional groups such as methyl/bromide and hydroxyl on the solvent molecules with the POC surface. Therefore, the location rather than the number of functional groups on the solvent molecule controls the POC-solvent interactions. Additionally, the POC pore window contracted or expanded up to 8% during solvation, which correlates with the experimental solubility and static solvent-POC binding, where solvents that caused less contraction of the POC pore window increased POC solubility. Finally, these results allow for the design of optimized POC-based PL compositions based on solvent-nanoporous host binding and variation in the pore window during solvation.

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Research Organization:: Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: NA0003525; SC0012577

OSTI ID:: 2472765

Report Number(s):: SAND--2024-13763J

Journal Information:: Journal of Molecular Liquids, Journal Name: Journal of Molecular Liquids Vol. 401; ISSN 0167-7322

Publisher:: ElsevierCopyright Statement

Country of Publication:: United States

Language:: English

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Title: Critical role of solvation on CC13 porous organic cages for design of porous liquids

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