Multicomponent Gas Storage in Organic Cage Molecules

Zhang, Fei; He, Yadong; Huang, Jingsong; Sumpter, Bobby G.; Qiao, Rui

doi:10.1021/acs.jpcc.7b01260

Title: Multicomponent Gas Storage in Organic Cage Molecules

Journal Article · Thu May 18 00:00:00 EDT 2017 · Journal of Physical Chemistry. C

DOI:https://doi.org/10.1021/acs.jpcc.7b01260· OSTI ID:1360658

Zhang, Fei; He, Yadong;

;

Porous liquids are a promising new class of materials featuring nanoscale cavity units dispersed in liquids that are suitable for applications such as gas storage and separation. In this work, we use molecular dynamics simulations to examine the multicomponent gas storage in a porous liquid consisting of crown-ether-substituted cage molecules dissolved in a 15-crown-5 solvent. We compute the storage of three prototypical small molecules including CO₂, CH₄, and N₂ and their binary mixtures in individual cage molecules. For porous liquids in equilibrium with a binary 1:1 gas mixture bath with partial gas pressure of 27.5 bar, a cage molecule shows a selectivity of 4.3 and 13.1 for the CO₂/CH₄ and CO₂/N₂ pairs, respectively. We provide a molecular perspective of how gas molecules are stored in the cage molecule and how the storage of one type of gas molecule is affected by other types of gas molecules. Finally, our results clarify the molecular mechanisms behind the selectivity of such cage molecules toward different gases.

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Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States); Energy Frontier Research Centers (EFRC) (United States). Center for Understanding and Control of Acid Gas-induced Evolution of Materials for Energy (UNCAGE-ME)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1360658

Alternate ID(s):: OSTI ID: 1376400

Journal Information:: Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C; ISSN 1932-7447

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 14 works

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