Nanoconfinement of Carbon Dioxide within Interfacial Aqueous/Ionic Liquid Systems

Leverant, Calen John; Richards, Danielle; Spoerke, Erik David; Alcala, Ryan; Jiang, Ying-Bing; Percival, Stephen J.; Vanegas, Juan M.; Rempe, Susan B.

doi:10.1021/acs.langmuir.4c00542

Nanoconfinement of Carbon Dioxide within Interfacial Aqueous/Ionic Liquid Systems

Journal Article · Wed May 08 00:00:00 EDT 2024 · Langmuir

DOI:https://doi.org/10.1021/acs.langmuir.4c00542· OSTI ID:2397391

^[1]; Richards, Danielle ^[1]; ^[1]; Alcala, Ryan ^[2]; Jiang, Ying-Bing ^[2]; ^[1]; ^[3]; ^[4]

Sandia National Lab. (SNL-NM), Albuquerque, NM (United States)
MemZyme, LLC, Albuquerque, NM (United States)
Oregon State Univ., Corvallis, OR (United States)
Sandia National Lab. (SNL-NM), Albuquerque, NM (United States). Center for Integrated Nanotechnologies

Nanoporous, gas-selective membranes have shown encouraging results for the removal of CO₂ from flue gas, yet the optimal design for such membranes is often unknown. Therefore, we used molecular dynamics simulations to elucidate the behavior of CO₂ within aqueous and ionic liquid (IL) systems ([EMIM][TFSI] and [OMIM][TFSI]), both confined individually and as an interfacial aqueous/IL system. We found that within aqueous systems the mobility of CO₂ is reduced due to interactions between the CO₂ oxygens and hydroxyl groups on the pore surface. Within the IL systems, we found that confinement has a greater effect on the [EMIM][TFSI] system as opposed to the [OMIM][TFSI] system. Paradoxically, the larger and more asymmetrical [OMIM]+ molecule undergoes less efficient packing, resulting in fewer confinement effects. Finally, free energy surfaces of the nanoconfined aqueous/IL interface demonstrate that CO₂ will transfer spontaneously from the aqueous to the IL phase.

View Accepted Manuscript (DOE)

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

Sponsoring Organization:: USDOE National Nuclear Security Administration (NNSA); USDOE Laboratory Directed Research and Development (LDRD) Program; USDOE Office of Science (SC), Basic Energy Sciences (BES). Scientific User Facilities (SUF)

Grant/Contract Number:: NA0003525

OSTI ID:: 2397391

Report Number(s):: SAND--2024-08820J

Journal Information:: Langmuir, Journal Name: Langmuir Journal Issue: 20 Vol. 40; ISSN 0743-7463

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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