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Molecular simulation study of CO2 and N2 absorption in a phosphonium based organic ionic plastic crystal

Kandagal, Vinay S., Chen, Fangfang, Jónsson, Erlendur, Pringle, Jennifer M. and Forsyth, Maria 2017, Molecular simulation study of CO2 and N2 absorption in a phosphonium based organic ionic plastic crystal, Journal of chemical physics, vol. 147, no. 12, doi: 10.1063/1.4993654.

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Title Molecular simulation study of CO2 and N2 absorption in a phosphonium based organic ionic plastic crystal
Author(s) Kandagal, Vinay S.
Chen, FangfangORCID iD for Chen, Fangfang orcid.org/0000-0002-8004-1720
Jónsson, Erlendur
Pringle, Jennifer M.ORCID iD for Pringle, Jennifer M. orcid.org/0000-0002-2729-2838
Forsyth, MariaORCID iD for Forsyth, Maria orcid.org/0000-0002-4273-8105
Journal name Journal of chemical physics
Volume number 147
Issue number 12
Article ID 124703
Total pages 8
Publisher AIP Publishing
Place of publication Melville, N.Y.
Publication date 2017-09-28
ISSN 0021-9606
1089-7690
Keyword(s) Science & Technology
Physical Sciences
Chemistry, Physical
Physics, Atomic, Molecular & Chemical
Chemistry
Physics
CARBON-DIOXIDE
GAS SEPARATION
TRANSPORT-PROPERTIES
LIQUID-MEMBRANES
DYNAMICS
CAPTURE
HEXAFLUOROPHOSPHATE
MIXTURE
ATOMS
WATER
Summary An organic ionic plastic crystal (OIPC), methyl(diethyl)isobutylphosphonium hexafluorophosphate [P122i4][PF6], was investigated for CO2 and N2 absorption using molecular simulations. Ab initio calculations showed that both the cation and anion exhibit larger binding energy for CO2 compared with N2. The CO2 absorption, as calculated from classical molecular dynamics simulations, increased by a factor of 7.5 from 275 K to 325 K, while that of N2 showed low absorption at both temperatures. The simulations suggest that the significant increase in CO2 absorption at 325 K is attributed to a higher degree of disorder and increase in the free volume due to the gas/solid interfaces. While the ab initio calculations were helpful in identifying specific interaction sites on the constituent ions, the classical MD simulations elucidated the importance of interfaces in gas absorption studies in this material. The results show that the OIPC can be a promising material for CO2 separations from CO2/N2 mixture.
Language eng
DOI 10.1063/1.4993654
Field of Research 02 Physical Sciences
03 Chemical Sciences
09 Engineering
Copyright notice ©2017, AIP Publishing
Free to Read? Yes
Free to Read Start Date 2018-09-29
Persistent URL http://hdl.handle.net/10536/DRO/DU:30104718

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Every reasonable effort has been made to ensure that permission has been obtained for items included in DRO. If you believe that your rights have been infringed by this repository, please contact drosupport@deakin.edu.au.