Publication Cover
Numerical Heat Transfer, Part A: Applications
An International Journal of Computation and Methodology
Volume 70, 2016 - Issue 11
517
Views
11
CrossRef citations to date
0
Altmetric
Original Articles

Molecular dynamics simulation of water permeation through the Nafion membrane

, &
Pages 1232-1241 | Received 22 Apr 2016, Accepted 09 Aug 2016, Published online: 31 Oct 2016

References

  • T. E. Springer, T. A. Zawodzinski, and S. Gottesfeld, Polymer Electrolyte Fuel Cell Model, J. Electrochem. Soc., vol. 138, no. 8, pp. 2334–2342, 1991.
  • A. Z. Weber and J. Newman, Transport in Polymer-Electrolyte Membranes: I. Physical Model, J. Electrochem. Soc., vol. 150, no. 7, pp. A1008–A1015, 2003.
  • T. A. Zawodzinski et al., A Comparative Study of Water Uptake by and Transport Through Ionomeric Fuel Cell Membranes, J. Electrochem. Soc., vol. 140, no. 7, pp. 1981–1985, 1993.
  • L. Chen, et al., Numerical Investigation of Liquid Water Distribution in the Cathode Side of Proton Exchange Membrane Fuel Cell and its Effects on Cell Performance, Int. J. Hydrogen Energy, vol. 37, no. 11, pp. 9155–9170, 2012.
  • L. Chen, et al., Multi-scale Modeling of Proton Exchange Membrane Fuel Cell by Coupling Finite Volume Method and Lattice Boltzmann Method, Int. J. Heat Mass Transfer, vol. 63, pp. 268–283, 2013.
  • L. Chen, Y.-L. He, and W.-Q. Tao, Effects of Surface Microstructures of Gas Diffusion Layer on Water Droplet Dynamic Behaviors in a Micro Gas Channel of Proton Exchange Membrane Fuel Cells, Int. J. Heat Mass Transfer, vol. 60, pp. 252–262, 2013.
  • L. Chen, et al., Pore-Scale Flow and Mass Transport in Gas Diffusion Layer of Proton Exchange Membrane Fuel Cell with Interdigitated Flow Fields, Int. J. Therm. Sci., vol. 51, pp. 132–144, 2012.
  • S. Ge, et al., Absorption, Desorption, and Transport of Water in Polymer Electrolyte Membranes for Fuel Cells, J. Electrochem. Soc., vol. 152, no. 6, pp. A1149–A1157, 2005.
  • K. Jiao and X. Li, Water Transport in Polymer Electrolyte Membrane Fuel Cells, Prog. Energy Combust. Sci., vol. 37, no. 3, pp. 221–291, 2011.
  • P. W. Majsztrik, et al., Water Sorption, Desorption and Transport in Nafion Membranes, J. Membr. Sci., vol. 301, no. 1–2, pp. 93–106, 2007.
  • D. R. Morris and X. Sun, Water-Sorption and Transport Properties of Nafion 117 H, J. Appl. Polym. Sci., vol. 50, no. 8, pp. 1445–1452, 1993.
  • S. Motupally, A. J. Becker, and J. W. Weidner, Diffusion of Water in Nafion 115 Membranes, J. Electrochem. Soc., vol. 147, no. 9, pp. 3171–3177, 2000.
  • T. A. Zawodzinski, et al., Determination of Water Diffusion Coefficients in Perfluorosulfonate Ionomeric Membranes, J. Phys. Chem., vol. 95, no. 15, pp. 6040–6044, 1991.
  • Q. Zhao, P. Majsztrik, and J. Benziger, Diffusion and Interfacial Transport of Water in Nafion, J. Phys. Chem. B, vol. 115, no. 12, pp. 2717–2727, 2011.
  • P. Majsztrik, A. Bocarsly, and J. Benziger, Water Permeation Through Nafion Membranes: The Role of Water Activity, J. Phys. Chem. B, vol. 112, no. 51, pp. 16280–16289, 2008.
  • A. Elliott, J., Atomistic Simulation and Molecular Dynamics of Model Systems for Perfluorinated Ionomer Membranes, Phys. Chem. Chem. Phys., vol. 1, no. 20, pp. 4855–4863, 1999.
  • L. Chen, Y.-L. He, and W.-Q. Tao, The Temperature Effect on the Diffusion Processes of Water and Proton in the Proton Exchange Membrane Using Molecular Dynamics Simulation, Numer. Heat Transfer, Part A, vol. 65, no. 3, pp. 216–228, 2013.
  • S. Cui, et al., A Molecular Dynamics Study of a Nafion Polyelectrolyte Membrane and the Aqueous Phase Structure for Proton Transport, J. Phys. Chem. B, vol. 111, no. 9, pp. 2208–2218, 2007.
  • K. B. Daly, et al., Molecular Dynamics Simulations of Water Sorption in a Perfluorosulfonic Acid Membrane, J. Phys. Chem. B, vol. 117, no. 41, pp. 12649–12660, 2013.
  • R. Devanathan, and A. Venkatnathan, and M. Dupuis, Atomistic Simulation of Nafion Membrane: I. Effect of Hydration on Membrane Nanostructure, J. Phys. Chem. B, vol. 111, no. 28, pp. 8069–8079, 2007.
  • R. Devanathan, A. Venkatnathan, and M. Dupuis, Atomistic Simulation of Nafion Membrane. 2. Dynamics of Water Molecules and Hydronium Ions, J. Phys. Chem. B, vol. 111, no. 45, pp. 13006–13013, 2007.
  • S. S. Jang, et al., Nanophase-Segregation and Transport in Nafion 117 from Molecular Dynamics Simulations: Effect of Monomeric Sequence, J. Phys. Chem. B, vol. 108, no. 10, pp. 3149–3157, 2004.
  • M. E. Selvan, et al., Molecular Dynamics Study of Structure and Transport of Water and Hydronium Ions at the Membrane/Vapor Interface of Nafion, J. Phys. Chem. C, vol. 112, no. 6, pp. 1975–1984, 2008.
  • Y.-L. S. Tse, et al., Molecular Dynamics Simulations of Proton Transport in 3 M and Nafion Perfluorosulfonic Acid Membranes, J. Phys. Chem. C, vol. 117, no. 16, pp. 8079–8091, 2013.
  • S. Urata, et al., Molecular Dynamics Simulation of Swollen Membrane of Perfluorinated Ionomer, J. Phys. Chem. B, vol. 109, no. 9, pp. 4269–4278, 2005.
  • A. Vishnyakov and A. V. Neimark, Molecular Simulation Study of Nafion Membrane Solvation in Water and Methanol, J. Phys. Chem. B, vol. 104, no. 18, pp. 4471–4478, 2000.
  • A. Vishnyakov and A. V. Neimark, Molecular Dynamics Simulation of Microstructure and Molecular Mobilities in Swollen Nafion Membranes, J. Phys. Chem. B, vol. 105, no. 39, pp. 9586–9594, 2001.
  • M. Ozmaian and R. Naghdabadi, Modeling and Simulation of the Water Gradient within a Nafion Membrane, Phys. Chem. Chem. Phys., vol. 16, no. 7, pp. 3173–3186, 2014.
  • S. Pronk, et al., GROMACS 4.5: A High-Throughput and Highly Parallel Open Source Molecular Simulation Toolkit, Bioinformatics, vol. 29, no. 7, pp. 845–854, 2013.
  • S. L. Mayo, B. D. Olafson, and W. A. Goddard, Dreiding - a Generic Force-Field for Molecular Simulations, J. Phys. Chem., vol. 94, no. 26, pp. 8897–8909, 1990.
  • S. S. Jang, et al., The Source of Helicity in Perfluorinated N-alkanes, Macromolecules, vol. 36, no. 14, pp. 5331–5341, 2003.
  • M. Levitt, et al., Calibration and Testing of a Water Model for Simulation of the Molecular Dynamics of Proteins and Nucleic Acids in Solution, J. Phys. Chem. B, vol. 101, no. 25, pp. 5051–5061, 1997.
  • W. Weppner and R. A. Huggins, Determination of Kinetic-Parameters of Mixed-Conducting Electrodes and Application to System Li3sb, J. Electrochem. Soc., vol. 124, no. 10, pp. 1569–1578, 1977.
  • S. Plimpton, Fast Parallel Algorithms for Short-range Molecular Dynamics, J. Comput. Phys., vol. 117, no. 1, pp. 1–19, 1995.

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.