Molecular dynamics simulations of Krytox-Silica-Nafion composite for high temperature fuel cell electrolyte membranes

A five percent by weight of carboxylic acid terminated perfluoropolyether hybrid with silica (Krytox-Silica) in Nafion composite polymer was used in the modification of a polymer electrolyte fuel cell membrane in order to improve its efficiency at high operating temperatures. Molecular dynamics (MD)...

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Main Authors: Janchai Yana, Piyarat Nimmanpipug, Suwabun Chirachanchai, Rapee Gosalawit, Supaporn Dokmaisrijan, Sornthep Vannarat, Thiraphat Vilaithong, Vannajan Sanghiran Lee
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Published: 2018
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http://cmuir.cmu.ac.th/jspui/handle/6653943832/50664
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Institution: Chiang Mai University
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spelling th-cmuir.6653943832-506642018-09-04T04:48:18Z Molecular dynamics simulations of Krytox-Silica-Nafion composite for high temperature fuel cell electrolyte membranes Janchai Yana Piyarat Nimmanpipug Suwabun Chirachanchai Rapee Gosalawit Supaporn Dokmaisrijan Sornthep Vannarat Thiraphat Vilaithong Vannajan Sanghiran Lee Chemistry Materials Science A five percent by weight of carboxylic acid terminated perfluoropolyether hybrid with silica (Krytox-Silica) in Nafion composite polymer was used in the modification of a polymer electrolyte fuel cell membrane in order to improve its efficiency at high operating temperatures. Molecular dynamics (MD) simulations were carried out in order to understand the microscopic properties of two systems, Krytox-Silica in Nafion and pure Nafion. A model of five percent Krytox-Silica in a Nafion composite polymer consisting of 15 Nafion side chains, 15 hydronium ions and one of Krytox-Silica was used. In another system, pure Nafion was modeled without Krytox-Silica. Models with various amounts of water molecules and temperatures were simulated to study the water content and temperature effects. The results were in good agreement with the experiments and could be used to describe the application of Krytox-Silica-Nafion composite at high temperatures. The effect of the amount of water molecules on the diffusion coefficient or proton conductivity showed more deviations between 5% wt of Krytox-Silica-Nafion composite and pure Nafion system at lower water content (or higher temperature) than at high water content (or low temperature). According to the diffusion coefficient results, the percentage of water molecules at each temperature corresponded to the known experimental trend. Silica, as the water absorbent in the hybrid polymer membrane, did not have a strong interaction with water molecules or H3O+ions; thus the proton conductivities will not be highly affected by adding Krytox-Silica to the Nafion. © 2010 Elsevier Ltd. 2018-09-04T04:43:42Z 2018-09-04T04:43:42Z 2010-09-01 Journal 00323861 2-s2.0-77956620324 10.1016/j.polymer.2010.07.036 https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=77956620324&origin=inward http://cmuir.cmu.ac.th/jspui/handle/6653943832/50664
institution Chiang Mai University
building Chiang Mai University Library
country Thailand
collection CMU Intellectual Repository
topic Chemistry
Materials Science
spellingShingle Chemistry
Materials Science
Janchai Yana
Piyarat Nimmanpipug
Suwabun Chirachanchai
Rapee Gosalawit
Supaporn Dokmaisrijan
Sornthep Vannarat
Thiraphat Vilaithong
Vannajan Sanghiran Lee
Molecular dynamics simulations of Krytox-Silica-Nafion composite for high temperature fuel cell electrolyte membranes
description A five percent by weight of carboxylic acid terminated perfluoropolyether hybrid with silica (Krytox-Silica) in Nafion composite polymer was used in the modification of a polymer electrolyte fuel cell membrane in order to improve its efficiency at high operating temperatures. Molecular dynamics (MD) simulations were carried out in order to understand the microscopic properties of two systems, Krytox-Silica in Nafion and pure Nafion. A model of five percent Krytox-Silica in a Nafion composite polymer consisting of 15 Nafion side chains, 15 hydronium ions and one of Krytox-Silica was used. In another system, pure Nafion was modeled without Krytox-Silica. Models with various amounts of water molecules and temperatures were simulated to study the water content and temperature effects. The results were in good agreement with the experiments and could be used to describe the application of Krytox-Silica-Nafion composite at high temperatures. The effect of the amount of water molecules on the diffusion coefficient or proton conductivity showed more deviations between 5% wt of Krytox-Silica-Nafion composite and pure Nafion system at lower water content (or higher temperature) than at high water content (or low temperature). According to the diffusion coefficient results, the percentage of water molecules at each temperature corresponded to the known experimental trend. Silica, as the water absorbent in the hybrid polymer membrane, did not have a strong interaction with water molecules or H3O+ions; thus the proton conductivities will not be highly affected by adding Krytox-Silica to the Nafion. © 2010 Elsevier Ltd.
format Journal
author Janchai Yana
Piyarat Nimmanpipug
Suwabun Chirachanchai
Rapee Gosalawit
Supaporn Dokmaisrijan
Sornthep Vannarat
Thiraphat Vilaithong
Vannajan Sanghiran Lee
author_facet Janchai Yana
Piyarat Nimmanpipug
Suwabun Chirachanchai
Rapee Gosalawit
Supaporn Dokmaisrijan
Sornthep Vannarat
Thiraphat Vilaithong
Vannajan Sanghiran Lee
author_sort Janchai Yana
title Molecular dynamics simulations of Krytox-Silica-Nafion composite for high temperature fuel cell electrolyte membranes
title_short Molecular dynamics simulations of Krytox-Silica-Nafion composite for high temperature fuel cell electrolyte membranes
title_full Molecular dynamics simulations of Krytox-Silica-Nafion composite for high temperature fuel cell electrolyte membranes
title_fullStr Molecular dynamics simulations of Krytox-Silica-Nafion composite for high temperature fuel cell electrolyte membranes
title_full_unstemmed Molecular dynamics simulations of Krytox-Silica-Nafion composite for high temperature fuel cell electrolyte membranes
title_sort molecular dynamics simulations of krytox-silica-nafion composite for high temperature fuel cell electrolyte membranes
publishDate 2018
url https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=77956620324&origin=inward
http://cmuir.cmu.ac.th/jspui/handle/6653943832/50664
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