Ab-initio study of cationic polymeric membranes in water and methanol

Larisa Karpenko-Jereb; Edyta Rynkowska; Wojciech Kujawski; Sarah Lunghammer; Joanna Kujawa; Stephane Marais; Kateryna Fatyeyeva; Corinne Chappey; Anne-Marie Kelterer

doi:10.1007/s11581-015-1551-7

Ab-initio study of cationic polymeric membranes in water and methanol

Larisa Karpenko-Jereb, Edyta Rynkowska, Wojciech Kujawski^*, Sarah Lunghammer, Joanna Kujawa, Stephane Marais, Kateryna Fatyeyeva, Corinne Chappey, Anne-Marie Kelterer

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

Abstract

The work is devoted to a computational study of three types of cationic polymeric membranes in Li+-ionic form, in water and methanol environments, at various solvation levels. The studied membranes Nafion, IonClad, and M3 possess the perfluorinated backbone; however, various side chains were terminated with the functional groups of distinctly different ionic strength. The paper discusses the structural features of the membrane-solvent clusters as well as an influence of the side chain nature on the dissociation of the functional groups and the binding energy of the solvent molecules. Additionally, the paper compares the obtained results for Li+-Nafion membrane in water with the results published earlier for H+ and Na+ forms.

Original language	English
Pages (from-to)	357-367
Journal	Ionics
Volume	22
DOIs	https://doi.org/10.1007/s11581-015-1551-7
Publication status	Published - 2016

Fields of Expertise

Advanced Materials Science

Treatment code (Nähere Zuordnung)

Theoretical
Basic - Fundamental (Grundlagenforschung)

Access to Document

10.1007/s11581-015-1551-7Licence: CC BY 4.0

2015-Ionics-online-version.pdfFinal published version, 1.21 MBLicence: CC BY 4.0

Cite this

@article{58ba64a0590c4e768f7ff86e0dfa43cf,

title = "Ab-initio study of cationic polymeric membranes in water and methanol",

abstract = "The work is devoted to a computational study of three types of cationic polymeric membranes in Li+-ionic form, in water and methanol environments, at various solvation levels. The studied membranes Nafion, IonClad, and M3 possess the perfluorinated backbone; however, various side chains were terminated with the functional groups of distinctly different ionic strength. The paper discusses the structural features of the membrane-solvent clusters as well as an influence of the side chain nature on the dissociation of the functional groups and the binding energy of the solvent molecules. Additionally, the paper compares the obtained results for Li+-Nafion membrane in water with the results published earlier for H+ and Na+ forms.",

author = "Larisa Karpenko-Jereb and Edyta Rynkowska and Wojciech Kujawski and Sarah Lunghammer and Joanna Kujawa and Stephane Marais and Kateryna Fatyeyeva and Corinne Chappey and Anne-Marie Kelterer",

year = "2016",

doi = "10.1007/s11581-015-1551-7",

language = "English",

volume = "22",

pages = "357--367",

journal = "Ionics",

issn = "0947-7047",

publisher = "Institute for Ionics",

}

TY - JOUR

T1 - Ab-initio study of cationic polymeric membranes in water and methanol

AU - Karpenko-Jereb, Larisa

AU - Rynkowska, Edyta

AU - Kujawski, Wojciech

AU - Lunghammer, Sarah

AU - Kujawa, Joanna

AU - Marais, Stephane

AU - Fatyeyeva, Kateryna

AU - Chappey, Corinne

AU - Kelterer, Anne-Marie

PY - 2016

Y1 - 2016

N2 - The work is devoted to a computational study of three types of cationic polymeric membranes in Li+-ionic form, in water and methanol environments, at various solvation levels. The studied membranes Nafion, IonClad, and M3 possess the perfluorinated backbone; however, various side chains were terminated with the functional groups of distinctly different ionic strength. The paper discusses the structural features of the membrane-solvent clusters as well as an influence of the side chain nature on the dissociation of the functional groups and the binding energy of the solvent molecules. Additionally, the paper compares the obtained results for Li+-Nafion membrane in water with the results published earlier for H+ and Na+ forms.

AB - The work is devoted to a computational study of three types of cationic polymeric membranes in Li+-ionic form, in water and methanol environments, at various solvation levels. The studied membranes Nafion, IonClad, and M3 possess the perfluorinated backbone; however, various side chains were terminated with the functional groups of distinctly different ionic strength. The paper discusses the structural features of the membrane-solvent clusters as well as an influence of the side chain nature on the dissociation of the functional groups and the binding energy of the solvent molecules. Additionally, the paper compares the obtained results for Li+-Nafion membrane in water with the results published earlier for H+ and Na+ forms.

U2 - 10.1007/s11581-015-1551-7

DO - 10.1007/s11581-015-1551-7

M3 - Article

SN - 0947-7047

VL - 22

SP - 357

EP - 367

JO - Ionics

JF - Ionics

ER -

Ab-initio study of cationic polymeric membranes in water and methanol

Abstract

Fields of Expertise

Treatment code (Nähere Zuordnung)

Access to Document

Fingerprint

Cite this