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Title: Multicomponent Gas Storage in Organic Cage Molecules

Abstract

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 CO 2, CH 4, and N 2 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 CO 2/CH 4 and CO 2/N 2 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.

Authors:
 [1];  [1]; ORCiD logo [2]; ORCiD logo [2]; ORCiD logo [1]
  1. Virginia Polytechnic Inst. and State Univ. (Virginia Tech), Blacksburg, VA (United States)
  2. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1360658
Alternate Identifier(s):
OSTI ID: 1376400
Grant/Contract Number:
AC05-00OR22725
Resource Type:
Journal Article: Published Article
Journal Name:
Journal of Physical Chemistry. C
Additional Journal Information:
Journal Volume: 121; Journal Issue: 22; Journal ID: ISSN 1932-7447
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Zhang, Fei, He, Yadong, Huang, Jingsong, Sumpter, Bobby G., and Qiao, Rui. Multicomponent Gas Storage in Organic Cage Molecules. United States: N. p., 2017. Web. doi:10.1021/acs.jpcc.7b01260.
Zhang, Fei, He, Yadong, Huang, Jingsong, Sumpter, Bobby G., & Qiao, Rui. Multicomponent Gas Storage in Organic Cage Molecules. United States. doi:10.1021/acs.jpcc.7b01260.
Zhang, Fei, He, Yadong, Huang, Jingsong, Sumpter, Bobby G., and Qiao, Rui. Thu . "Multicomponent Gas Storage in Organic Cage Molecules". United States. doi:10.1021/acs.jpcc.7b01260.
@article{osti_1360658,
title = {Multicomponent Gas Storage in Organic Cage Molecules},
author = {Zhang, Fei and He, Yadong and Huang, Jingsong and Sumpter, Bobby G. and Qiao, Rui},
abstractNote = {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.},
doi = {10.1021/acs.jpcc.7b01260},
journal = {Journal of Physical Chemistry. C},
number = 22,
volume = 121,
place = {United States},
year = {Thu May 18 00:00:00 EDT 2017},
month = {Thu May 18 00:00:00 EDT 2017}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record at 10.1021/acs.jpcc.7b01260

Citation Metrics:
Cited by: 1work
Citation information provided by
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