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Molecular dynamics and Monte Carlo simulation of the structural properties, diffusion and adsorption of poly (amide-6-b-ethylene oxide)/Faujasite mixed matrix membranes

Molecular simulation has been undertaken to study the structural and transport properties of Poly (amide-6-b-ethylene oxide) (PEBA 1657)/Faujasite (FAU) mixed matrix membranes. Membranes were built with different amounts of FAU nanomaterials to investigate the influence of nanomaterial content on th...

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Main Authors:	Dehghani, M., Asghari, M., Ismail, A. F., Mohammadi, A. H.
Format:	Article
Published:	Elsevier B.V. 2017
Subjects:	TP Chemical technology
Online Access:	http://eprints.utm.my/id/eprint/76511/ https://www.scopus.com/inward/record.uri?eid=2-s2.0-85024400451&doi=10.1016%2fj.molliq.2017.07.034&partnerID=40&md5=63a80b2b5ce032ced3ae2b1ada7f7384
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spelling	my.utm.765112018-05-31T09:24:05Z http://eprints.utm.my/id/eprint/76511/ Molecular dynamics and Monte Carlo simulation of the structural properties, diffusion and adsorption of poly (amide-6-b-ethylene oxide)/Faujasite mixed matrix membranes Dehghani, M. Asghari, M. Ismail, A. F. Mohammadi, A. H. TP Chemical technology Molecular simulation has been undertaken to study the structural and transport properties of Poly (amide-6-b-ethylene oxide) (PEBA 1657)/Faujasite (FAU) mixed matrix membranes. Membranes were built with different amounts of FAU nanomaterials to investigate the influence of nanomaterial content on the membrane performances. Structural characterizations such as ractional free volume (FFV), radial distribution function (RDF), wide angle XRD (WAXD) and glass transition temperature were done on the simulated membrane cells to study their structural properties. Also, by using MSD and adsorption isotherms, diffusivity and selectivity of these membranes were measured, respectively. The two main transport factors (permeability and permselectivity) were examined using calculated diffusivity and solubility, and the membrane properties were investigated at two different operating temperatures (298 K, 318 K). Results show that by increasing the nanomaterials content, structural properties improve and transport properties increase which is due to the increase of the pathways for penetrant molecules to move through the membranes. Compared to the published results, the current simulation study is more accurate in describing the structural and transport properties of PEBA/FAU mixed matrix membranes. It was found that increasing the FAU content from 0 to 20 wt% increased the permeability of the membrane to CO2, as well as the permselectivity for CO2/NO2 from 69.4 barrer to 89.23 barrer at 298 K. This change in FAU content also decreased the glass transition temperature from 212 K to 204.1 K. Elsevier B.V. 2017 Article PeerReviewed Dehghani, M. and Asghari, M. and Ismail, A. F. and Mohammadi, A. H. (2017) Molecular dynamics and Monte Carlo simulation of the structural properties, diffusion and adsorption of poly (amide-6-b-ethylene oxide)/Faujasite mixed matrix membranes. Journal of Molecular Liquids, 242 . pp. 404-415. ISSN 0167-7322 https://www.scopus.com/inward/record.uri?eid=2-s2.0-85024400451&doi=10.1016%2fj.molliq.2017.07.034&partnerID=40&md5=63a80b2b5ce032ced3ae2b1ada7f7384 DOI:10.1016/j.molliq.2017.07.034
institution	Universiti Teknologi Malaysia
building	UTM Library
collection	Institutional Repository
continent	Asia
country	Malaysia
content_provider	Universiti Teknologi Malaysia
content_source	UTM Institutional Repository
url_provider	http://eprints.utm.my/
topic	TP Chemical technology
spellingShingle	TP Chemical technology Dehghani, M. Asghari, M. Ismail, A. F. Mohammadi, A. H. Molecular dynamics and Monte Carlo simulation of the structural properties, diffusion and adsorption of poly (amide-6-b-ethylene oxide)/Faujasite mixed matrix membranes
description	Molecular simulation has been undertaken to study the structural and transport properties of Poly (amide-6-b-ethylene oxide) (PEBA 1657)/Faujasite (FAU) mixed matrix membranes. Membranes were built with different amounts of FAU nanomaterials to investigate the influence of nanomaterial content on the membrane performances. Structural characterizations such as ractional free volume (FFV), radial distribution function (RDF), wide angle XRD (WAXD) and glass transition temperature were done on the simulated membrane cells to study their structural properties. Also, by using MSD and adsorption isotherms, diffusivity and selectivity of these membranes were measured, respectively. The two main transport factors (permeability and permselectivity) were examined using calculated diffusivity and solubility, and the membrane properties were investigated at two different operating temperatures (298 K, 318 K). Results show that by increasing the nanomaterials content, structural properties improve and transport properties increase which is due to the increase of the pathways for penetrant molecules to move through the membranes. Compared to the published results, the current simulation study is more accurate in describing the structural and transport properties of PEBA/FAU mixed matrix membranes. It was found that increasing the FAU content from 0 to 20 wt% increased the permeability of the membrane to CO2, as well as the permselectivity for CO2/NO2 from 69.4 barrer to 89.23 barrer at 298 K. This change in FAU content also decreased the glass transition temperature from 212 K to 204.1 K.
format	Article
author	Dehghani, M. Asghari, M. Ismail, A. F. Mohammadi, A. H.
author_facet	Dehghani, M. Asghari, M. Ismail, A. F. Mohammadi, A. H.
author_sort	Dehghani, M.
title	Molecular dynamics and Monte Carlo simulation of the structural properties, diffusion and adsorption of poly (amide-6-b-ethylene oxide)/Faujasite mixed matrix membranes
title_short	Molecular dynamics and Monte Carlo simulation of the structural properties, diffusion and adsorption of poly (amide-6-b-ethylene oxide)/Faujasite mixed matrix membranes
title_full	Molecular dynamics and Monte Carlo simulation of the structural properties, diffusion and adsorption of poly (amide-6-b-ethylene oxide)/Faujasite mixed matrix membranes
title_fullStr	Molecular dynamics and Monte Carlo simulation of the structural properties, diffusion and adsorption of poly (amide-6-b-ethylene oxide)/Faujasite mixed matrix membranes
title_full_unstemmed	Molecular dynamics and Monte Carlo simulation of the structural properties, diffusion and adsorption of poly (amide-6-b-ethylene oxide)/Faujasite mixed matrix membranes
title_sort	molecular dynamics and monte carlo simulation of the structural properties, diffusion and adsorption of poly (amide-6-b-ethylene oxide)/faujasite mixed matrix membranes
publisher	Elsevier B.V.
publishDate	2017
url	http://eprints.utm.my/id/eprint/76511/ https://www.scopus.com/inward/record.uri?eid=2-s2.0-85024400451&doi=10.1016%2fj.molliq.2017.07.034&partnerID=40&md5=63a80b2b5ce032ced3ae2b1ada7f7384
_version_	1643657330667028480
score	13.211869

Molecular dynamics and Monte Carlo simulation of the structural properties, diffusion and adsorption of poly (amide-6-b-ethylene oxide)/Faujasite mixed matrix membranes

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