Molecular simulation of poly(VDF-HFP) copolymer with imidazolium- based ionic liquid as an effective medium for biogas separation
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388971%3A_____%2F22%3A00565062" target="_blank" >RIV/61388971:_____/22:00565062 - isvavai.cz</a>
Alternative codes found
RIV/67985858:_____/22:00565062 RIV/60461373:22310/22:43924636 RIV/60461373:22340/22:43924636 RIV/61989100:27710/22:10251013
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S0167732222018268?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0167732222018268?via%3Dihub</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.molliq.2022.120287" target="_blank" >10.1016/j.molliq.2022.120287</a>
Alternative languages
Result language
angličtina
Original language name
Molecular simulation of poly(VDF-HFP) copolymer with imidazolium- based ionic liquid as an effective medium for biogas separation
Original language description
The embedding of ionic liquids (ILs) into the polymer membrane matrix affects the morphology and properties of the material. Due to the unique nature of ILs, including high thermal stability and the ability to selectively absorb various gases, polymer-IL systems generally exhibit improved separation properties. In this work, the CO2/CH4 separation properties of poly (vinylidene fluoride-co-hexafluoropropylene)) (poly (VDF-HFP)) with different amounts of 1-ethyl-3-methylimidazolium bis (trifluoromethylsulfonyl) imide ([EMIM] [TFSI]) were simulated by classical molecular dynamics (MD). MD simulations were per-formed using the GROMACS program with an AMBER force field for various polymer chain lengths (8, 10 and 12 mer) and different IL concentrations (0, 20, 40, 60 and 80 wt%) in the polymer. While the increased affinity of CO2 for the membrane containing a high concentration of IL was observed, the effect of IL on the affinity of CH4 was found to be negligible. A benefit of understanding the mechanism of gas absorption in polymeric-IL systems and revealing the interactions of gas molecules with IL and polymer molecules at the molecular level indicates the potential of MD simulation for understanding processes in membrane gas separations. (C) 2022 Elsevier B.V. All rights reserved.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Molecular Liquids
ISSN
0167-7322
e-ISSN
1873-3166
Volume of the periodical
366
Issue of the periodical within the volume
15 November
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
11
Pages from-to
120287
UT code for WoS article
000865452300001
EID of the result in the Scopus database
2-s2.0-85137548352