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Molecular dynamics simulation of membrane in room temperature ionic liquids

The polyvinylidene difluoride (PVDF) membrane has been a popular material in membrane separation process. In this work, molecular dynamic simulation was done on the PVDF membrane with 100 wt IL and 50 wt IL in GROningen MAchine for Chemical Simulations (GROMACS). The results was evaluated based on p...

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Main Authors: Theng, S.G., Jumbri, K., Wirzal, M.D.H.
Format: Article
Published: Penerbit Akademia Baru 2018
Online Access:https://www.scopus.com/inward/record.uri?eid=2-s2.0-85042688543&partnerID=40&md5=136af0c41decc07fb4533a9fefc39c9e
http://eprints.utp.edu.my/20644/
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spelling my.utp.eprints.206442018-10-11T02:18:23Z Molecular dynamics simulation of membrane in room temperature ionic liquids Theng, S.G. Jumbri, K. Wirzal, M.D.H. The polyvinylidene difluoride (PVDF) membrane has been a popular material in membrane separation process. In this work, molecular dynamic simulation was done on the PVDF membrane with 100 wt IL and 50 wt IL in GROningen MAchine for Chemical Simulations (GROMACS). The results was evaluated based on potential energy, root mean square deviation (RMSD) and radial distribution function (RDF). The stability and interaction of PVDF were evaluated. Results reveal that PVDF has a stronger interaction to C2bim+ cation compared to water and bromine anion. Both potential energy and RMSD were lower when the weight percentage of IL is higher. This indicates that the IL is able to stabilize the PVDF structure. RMSD reveals that C2bim+ cation is dominant at short distance (less than 1 nm), indicating that strong interaction of cation to PVDF. This understanding of the behavior of PVDF-IL could be used as a reference for future development of stronger membrane. © 2018 Penerbit Akademia Baru - All rights reserved. Penerbit Akademia Baru 2018 Article PeerReviewed https://www.scopus.com/inward/record.uri?eid=2-s2.0-85042688543&partnerID=40&md5=136af0c41decc07fb4533a9fefc39c9e Theng, S.G. and Jumbri, K. and Wirzal, M.D.H. (2018) Molecular dynamics simulation of membrane in room temperature ionic liquids. Journal of Advanced Research in Fluid Mechanics and Thermal Sciences, 42 (1). pp. 38-45. http://eprints.utp.edu.my/20644/
institution Universiti Teknologi Petronas
building UTP Resource Centre
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Teknologi Petronas
content_source UTP Institutional Repository
url_provider http://eprints.utp.edu.my/
description The polyvinylidene difluoride (PVDF) membrane has been a popular material in membrane separation process. In this work, molecular dynamic simulation was done on the PVDF membrane with 100 wt IL and 50 wt IL in GROningen MAchine for Chemical Simulations (GROMACS). The results was evaluated based on potential energy, root mean square deviation (RMSD) and radial distribution function (RDF). The stability and interaction of PVDF were evaluated. Results reveal that PVDF has a stronger interaction to C2bim+ cation compared to water and bromine anion. Both potential energy and RMSD were lower when the weight percentage of IL is higher. This indicates that the IL is able to stabilize the PVDF structure. RMSD reveals that C2bim+ cation is dominant at short distance (less than 1 nm), indicating that strong interaction of cation to PVDF. This understanding of the behavior of PVDF-IL could be used as a reference for future development of stronger membrane. © 2018 Penerbit Akademia Baru - All rights reserved.
format Article
author Theng, S.G.
Jumbri, K.
Wirzal, M.D.H.
spellingShingle Theng, S.G.
Jumbri, K.
Wirzal, M.D.H.
Molecular dynamics simulation of membrane in room temperature ionic liquids
author_facet Theng, S.G.
Jumbri, K.
Wirzal, M.D.H.
author_sort Theng, S.G.
title Molecular dynamics simulation of membrane in room temperature ionic liquids
title_short Molecular dynamics simulation of membrane in room temperature ionic liquids
title_full Molecular dynamics simulation of membrane in room temperature ionic liquids
title_fullStr Molecular dynamics simulation of membrane in room temperature ionic liquids
title_full_unstemmed Molecular dynamics simulation of membrane in room temperature ionic liquids
title_sort molecular dynamics simulation of membrane in room temperature ionic liquids
publisher Penerbit Akademia Baru
publishDate 2018
url https://www.scopus.com/inward/record.uri?eid=2-s2.0-85042688543&partnerID=40&md5=136af0c41decc07fb4533a9fefc39c9e
http://eprints.utp.edu.my/20644/
_version_ 1738656212858175488
score 13.160551

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