Pure and Modified Co-Poly(amide-12-b-ethylene oxide) Membranes for Gas Separation Studied by Molecular Investigations

This paper deals with a theoretical investigation of gas transport properties in a pure and modified PEBAX block copolymer membrane with N-ethyl-o/p-toluene sulfonamide (KET) as additive molecules. Molecular dynamics simulations using COMPASS force field, Gusev-Suter Transition State Theory (TST) an...

Descripción completa

Detalles Bibliográficos
Autores principales: De Lorenzo, Luana, Tocci, Elena, Gugliuzza, Annarosa, Drioli, Enrico
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2012
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4021908/
https://www.ncbi.nlm.nih.gov/pubmed/24958285
http://dx.doi.org/10.3390/membranes2030346
_version_ 1782316312575344640
author De Lorenzo, Luana
Tocci, Elena
Gugliuzza, Annarosa
Drioli, Enrico
author_facet De Lorenzo, Luana
Tocci, Elena
Gugliuzza, Annarosa
Drioli, Enrico
author_sort De Lorenzo, Luana
collection PubMed
description This paper deals with a theoretical investigation of gas transport properties in a pure and modified PEBAX block copolymer membrane with N-ethyl-o/p-toluene sulfonamide (KET) as additive molecules. Molecular dynamics simulations using COMPASS force field, Gusev-Suter Transition State Theory (TST) and Monte Carlo methods were used. Bulk models of PEBAX and PEBAX/KET in different copolymer/additive compositions were assembled and analyzed to evaluate gas permeability and morphology to characterize structure-performance relationships.
format Online
Article
Text
id pubmed-4021908
institution National Center for Biotechnology Information
language English
publishDate 2012
publisher MDPI
record_format MEDLINE/PubMed
spelling pubmed-40219082014-05-27 Pure and Modified Co-Poly(amide-12-b-ethylene oxide) Membranes for Gas Separation Studied by Molecular Investigations De Lorenzo, Luana Tocci, Elena Gugliuzza, Annarosa Drioli, Enrico Membranes (Basel) Article This paper deals with a theoretical investigation of gas transport properties in a pure and modified PEBAX block copolymer membrane with N-ethyl-o/p-toluene sulfonamide (KET) as additive molecules. Molecular dynamics simulations using COMPASS force field, Gusev-Suter Transition State Theory (TST) and Monte Carlo methods were used. Bulk models of PEBAX and PEBAX/KET in different copolymer/additive compositions were assembled and analyzed to evaluate gas permeability and morphology to characterize structure-performance relationships. MDPI 2012-06-28 /pmc/articles/PMC4021908/ /pubmed/24958285 http://dx.doi.org/10.3390/membranes2030346 Text en © 2012 by the authors; licensee MDPI, Basel, Switzerland. http://creativecommons.org/licenses/by/3.0/ This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution license (http://creativecommons.org/licenses/by/3.0/).
spellingShingle Article
De Lorenzo, Luana
Tocci, Elena
Gugliuzza, Annarosa
Drioli, Enrico
Pure and Modified Co-Poly(amide-12-b-ethylene oxide) Membranes for Gas Separation Studied by Molecular Investigations
title Pure and Modified Co-Poly(amide-12-b-ethylene oxide) Membranes for Gas Separation Studied by Molecular Investigations
title_full Pure and Modified Co-Poly(amide-12-b-ethylene oxide) Membranes for Gas Separation Studied by Molecular Investigations
title_fullStr Pure and Modified Co-Poly(amide-12-b-ethylene oxide) Membranes for Gas Separation Studied by Molecular Investigations
title_full_unstemmed Pure and Modified Co-Poly(amide-12-b-ethylene oxide) Membranes for Gas Separation Studied by Molecular Investigations
title_short Pure and Modified Co-Poly(amide-12-b-ethylene oxide) Membranes for Gas Separation Studied by Molecular Investigations
title_sort pure and modified co-poly(amide-12-b-ethylene oxide) membranes for gas separation studied by molecular investigations
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4021908/
https://www.ncbi.nlm.nih.gov/pubmed/24958285
http://dx.doi.org/10.3390/membranes2030346
work_keys_str_mv AT delorenzoluana pureandmodifiedcopolyamide12bethyleneoxidemembranesforgasseparationstudiedbymolecularinvestigations
AT toccielena pureandmodifiedcopolyamide12bethyleneoxidemembranesforgasseparationstudiedbymolecularinvestigations
AT gugliuzzaannarosa pureandmodifiedcopolyamide12bethyleneoxidemembranesforgasseparationstudiedbymolecularinvestigations
AT driolienrico pureandmodifiedcopolyamide12bethyleneoxidemembranesforgasseparationstudiedbymolecularinvestigations

Ejemplares similares