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dc.contributor.authorYang, Yafan
dc.contributor.authorNair, Arun Kumar Narayanan
dc.contributor.authorSun, Shuyu
dc.date.accessioned2020-02-10T07:29:38Z
dc.date.available2020-02-10T07:29:38Z
dc.date.issued2020-01-29
dc.date.submitted2019-12-23
dc.identifier.citationYang, Y., Narayanan Nair, A. K., & Sun, S. (2020). Sorption and Diffusion of Methane and Carbon Dioxide in Amorphous Poly(alkyl acrylates): A Molecular Simulation Study. The Journal of Physical Chemistry B. doi:10.1021/acs.jpcb.9b11840
dc.identifier.doi10.1021/acs.jpcb.9b11840
dc.identifier.urihttp://hdl.handle.net/10754/661443
dc.description.abstractMolecular simulations were carried out to understand the structural features and the sorption and diffusion behavior of methane and carbon dioxide in amorphous poly(alkyl acrylates) in the temperature range of 300-600 K. The hybrid Monte Carlo/molecular dynamics approach was employed to address the effects of polymer swelling and framework flexibility on the gas sorption. Simulations show that the glass-transition temperature decreases with the side-chain length of poly(alkyl acrylate), consistent with experiments. This is due to the fact that the shielding of the polar ester groups increases with the side-chain length. The simulated sorption isotherms for methane and carbon dioxide were in agreement with the experimental data. The polymer swelling becomes more pronounced, especially in the case of sorption of carbon dioxide. A significant swelling occurs, possibly because of the greater interaction between carbon dioxide and the polar ester groups in the polymers. The uptake of methane and carbon dioxide by poly(alkyl acrylates) generally increases with the side-chain length. Our simulations confirm the experimental findings that the diffusion coefficients of methane and carbon dioxide in poly(alkyl acrylates) increase with the side-chain length. Interestingly, the activation energies of gas diffusion decrease with the side-chain length. The diffusion coefficients of the penetrants have an exponential relationship with the void fraction, which is in agreement with the free volume theory.
dc.description.sponsorshipThis publication is partly based upon the work supported by the KAUST Office of Sponsored Research (OSR) under award no. OSR-2019-CRG8-4074. Support by the Dow Chemical Company is gratefully acknowledged. Yabin Sun, Jozef Van Dun, and Steve Cree at Dow are acknowledged for helpful discussions. Y.Y. and A.K.N.N. thank the computational support from KAUST.
dc.publisherAmerican Chemical Society (ACS)
dc.relation.urlhttps://pubs.acs.org/doi/10.1021/acs.jpcb.9b11840
dc.rightsThis document is the Accepted Manuscript version of a Published Work that appeared in final form in The Journal of Physical Chemistry B, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/10.1021/acs.jpcb.9b11840.
dc.titleSorption and Diffusion of Methane and Carbon Dioxide in Amorphous Poly(alkyl acrylates): A Molecular Simulation Study
dc.typeArticle
dc.contributor.departmentComputational Transport Phenomena Lab
dc.contributor.departmentEarth Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalThe Journal of Physical Chemistry B
dc.rights.embargodate2021-01-29
dc.eprint.versionPost-print
kaust.personYang, Yafan
kaust.personNair, Arun Kumar Narayanan
kaust.personSun, Shuyu
dc.date.accepted2020-01-27
refterms.dateFOA2020-02-10T08:17:12Z
kaust.acknowledged.supportUnitKAUST Office of Sponsored Research (OSR)
dc.date.published-online2020-01-29
dc.date.published-print2020-02-20


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