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Effects of Hydration and Temperature on the Microstructure and Transport Properties of Nafion Polyelectrolyte Membrane: A Molecular Dynamics Simulation
To investigate the effects of temperature and hydration on the microstructure of polymer electrolyte membrane and the transport of water molecules and hydronium ions, molecular dynamics simulations are performed on Nafion 117 for a series of water contents at different temperatures. The interactions...
Autores principales: | , , , , , , , |
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Formato: | Online Artículo Texto |
Lenguaje: | English |
Publicado: |
MDPI
2021
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Materias: | |
Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8467011/ https://www.ncbi.nlm.nih.gov/pubmed/34564512 http://dx.doi.org/10.3390/membranes11090695 |
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author | Zhang, Guoling Yang, Guogang Li, Shian Shen, Qiuwan Wang, Hao Li, Zheng Zhou, Yang Ye, Weiqiang |
author_facet | Zhang, Guoling Yang, Guogang Li, Shian Shen, Qiuwan Wang, Hao Li, Zheng Zhou, Yang Ye, Weiqiang |
author_sort | Zhang, Guoling |
collection | PubMed |
description | To investigate the effects of temperature and hydration on the microstructure of polymer electrolyte membrane and the transport of water molecules and hydronium ions, molecular dynamics simulations are performed on Nafion 117 for a series of water contents at different temperatures. The interactions among the sulfonate groups, hydronium ions, and water molecules are studied according to the analysis of radial distribution functions and coordination numbers. The sizes and connectivity of water clusters are also discussed, and it is found that the hydration level plays a key role in the phase separation of the membrane. However, the effect of the temperature is slight. When the water content increases from 3.5 to 16, the size of water clusters in the membrane increases, and the clusters connect to each other to form continuous channels for diffusion of water molecules and hydronium ions. The diffusion coefficients are estimated by studying the mean square displacements. The results show that the diffusion of water molecules and hydronium ions are both enhanced by the increase of the temperature and hydration level. Furthermore, the diffusion coefficient of water molecules is always much larger than that of hydronium ions. However, the ratio of the diffusion coefficient of water molecules to that of hydronium ions decreases with the increase of water content. |
format | Online Article Text |
id | pubmed-8467011 |
institution | National Center for Biotechnology Information |
language | English |
publishDate | 2021 |
publisher | MDPI |
record_format | MEDLINE/PubMed |
spelling | pubmed-84670112021-09-27 Effects of Hydration and Temperature on the Microstructure and Transport Properties of Nafion Polyelectrolyte Membrane: A Molecular Dynamics Simulation Zhang, Guoling Yang, Guogang Li, Shian Shen, Qiuwan Wang, Hao Li, Zheng Zhou, Yang Ye, Weiqiang Membranes (Basel) Article To investigate the effects of temperature and hydration on the microstructure of polymer electrolyte membrane and the transport of water molecules and hydronium ions, molecular dynamics simulations are performed on Nafion 117 for a series of water contents at different temperatures. The interactions among the sulfonate groups, hydronium ions, and water molecules are studied according to the analysis of radial distribution functions and coordination numbers. The sizes and connectivity of water clusters are also discussed, and it is found that the hydration level plays a key role in the phase separation of the membrane. However, the effect of the temperature is slight. When the water content increases from 3.5 to 16, the size of water clusters in the membrane increases, and the clusters connect to each other to form continuous channels for diffusion of water molecules and hydronium ions. The diffusion coefficients are estimated by studying the mean square displacements. The results show that the diffusion of water molecules and hydronium ions are both enhanced by the increase of the temperature and hydration level. Furthermore, the diffusion coefficient of water molecules is always much larger than that of hydronium ions. However, the ratio of the diffusion coefficient of water molecules to that of hydronium ions decreases with the increase of water content. MDPI 2021-09-08 /pmc/articles/PMC8467011/ /pubmed/34564512 http://dx.doi.org/10.3390/membranes11090695 Text en © 2021 by the authors. https://creativecommons.org/licenses/by/4.0/Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/). |
spellingShingle | Article Zhang, Guoling Yang, Guogang Li, Shian Shen, Qiuwan Wang, Hao Li, Zheng Zhou, Yang Ye, Weiqiang Effects of Hydration and Temperature on the Microstructure and Transport Properties of Nafion Polyelectrolyte Membrane: A Molecular Dynamics Simulation |
title | Effects of Hydration and Temperature on the Microstructure and Transport Properties of Nafion Polyelectrolyte Membrane: A Molecular Dynamics Simulation |
title_full | Effects of Hydration and Temperature on the Microstructure and Transport Properties of Nafion Polyelectrolyte Membrane: A Molecular Dynamics Simulation |
title_fullStr | Effects of Hydration and Temperature on the Microstructure and Transport Properties of Nafion Polyelectrolyte Membrane: A Molecular Dynamics Simulation |
title_full_unstemmed | Effects of Hydration and Temperature on the Microstructure and Transport Properties of Nafion Polyelectrolyte Membrane: A Molecular Dynamics Simulation |
title_short | Effects of Hydration and Temperature on the Microstructure and Transport Properties of Nafion Polyelectrolyte Membrane: A Molecular Dynamics Simulation |
title_sort | effects of hydration and temperature on the microstructure and transport properties of nafion polyelectrolyte membrane: a molecular dynamics simulation |
topic | Article |
url | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8467011/ https://www.ncbi.nlm.nih.gov/pubmed/34564512 http://dx.doi.org/10.3390/membranes11090695 |
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