Molecular simulation of poly(VDF-HFP) copolymer with imidazolium- based ionic liquid as an effective medium for biogas separation

Jung, Addison; Řeha, David; Minofar, Babak; Stanovský, Petr; Pasichnyk, Mariia; Přibyl, M.; Bara, J. E.; Friess, K.; Fíla, V.; Izák, Pavel

doi:https://dx.doi.org/10.1016/j.molliq.2022.120287

Počet záznamů: 1

Molecular simulation of poly(VDF-HFP) copolymer with imidazolium- based ionic liquid as an effective medium for biogas separation

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SYSNO ASEP	0565062
Druh ASEP	J - Článek v odborném periodiku
Zařazení RIV	J - Článek v odborném periodiku
Poddruh J	Článek ve WOS
Název	Molecular simulation of poly(VDF-HFP) copolymer with imidazolium- based ionic liquid as an effective medium for biogas separation
Tvůrce(i)	Jung, Addison (MBU-M) Řeha, David (MBU-M)_ORCID Minofar, Babak (MBU-M)_{RID, ORCID} Stanovský, Petr (UCHP-M)_{RID, ORCID, SAI} Pasichnyk, Mariia (UCHP-M)_{RID, ORCID, SAI} Přibyl, M. (CZ) Bara, J. E. (US) Friess, K. (CZ) Fíla, V. (CZ) Izák, Pavel (UCHP-M)_{RID, ORCID, SAI}
Číslo článku	120287
Zdroj.dok.	Journal of Molecular Liquids. - : Elsevier - ISSN 0167-7322 Roč. 366, 15 November (2022)
Poč.str.	11 s.
Jazyk dok.	eng - angličtina
Země vyd.	NL - Nizozemsko
Klíč. slova	Biogas ; Molecular Dynamics simulation ; Ionic liquids
Vědní obor RIV	CF - Fyzikální chemie a teoretická chemie
Obor OECD	Physical chemistry
Vědní obor RIV – spolupráce	Ústav chemických procesů
CEP	LTAUSA19038 GA MŠMT - Ministerstvo školství, mládeže a tělovýchovy
Způsob publikování	Open access s časovým embargem (16.11.2024)
Institucionální podpora	MBU-M - RVO:61388971 ; UCHP-M - RVO:67985858
UT WOS	000865452300001
EID SCOPUS	85137548352
DOI	10.1016/j.molliq.2022.120287
Anotace	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.
Pracoviště	Mikrobiologický ústav
Kontakt	Eliška Spurná, eliska.spurna@biomed.cas.cz, Tel.: 241 062 231
Rok sběru	2023
Elektronická adresa	https://www.sciencedirect.com/science/article/pii/S0167732222018268?via%3Dihub

Počet záznamů: 1