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

Kód výsledku v 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>

Nalezeny alternativní kódy

RIV/67985858:_____/22:00565062 RIV/60461373:22310/22:43924636 RIV/60461373:22340/22:43924636 RIV/61989100:27710/22:10251013

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Molecular Liquids

ISSN

0167-7322

e-ISSN

1873-3166

Svazek periodika

366

Číslo periodika v rámci svazku

15 November

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

11

Strana od-do

120287

Kód UT WoS článku

000865452300001

EID výsledku v databázi Scopus

2-s2.0-85137548352