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Original Articles

Molecular Dynamics Simulations of Proton Transfer in a Model Nafion Pore

Pages 107-115 | Received 01 Aug 2002, Accepted 01 Dec 2002, Published online: 24 May 2006

References

  • Gottesfeld S Zawodzinski TA 1997 Advances in electrochemical science and engineering Alkire RC Gerischer H Kolb DM Tobias CW Polymer Electrolyte Fuel Cells Wiley-VCH Weinheim Vol. 5 195 301
  • Büchi FN Scherer GG Wokaun A 2001 1st European PEFC Forum, 2–6 July, Lucerne, Switzerland European Fuel Cell Forum Oberrohrdorf, Switzerland
  • Pineri M 1987 Eisenberg A Structure and Properties of Ionomers Reidel Publishing Co. Dordrecht, Holland
  • Eisenberg A 1982 Perfluorinated Ionomer Membranes ACS Symposium Series. Topical Workshop Lake Buena Vista, American Chemical Society Washington, DC 180
  • Heitner , WC . 1996 . Recent advances in perfluorinated ionomer membranes: structure, properties and applications . J. Membr. Sci. , 120 : 1
  • Cappadonia , M , Kornyshev , AA , Krause , S , Kuznetsov , AM and Stimming , U . 1994 . Low-temperature proton transport in clathrates . J. Chem. Phys. , 101 : 7672
  • Cappadonia , M , Erning , JW , Niaki , SMS and Stimming , U . 1995 . Conductance of Nafion 117 membranes as a function of temperature and water content . Solid State Ionics , 77 : 65
  • Eikerling , M , Kornyshev , AA and Stimming , U . 1997 . Electrophysical properties of polymer electrolyte membranes: a random network model . J. Phys. Chem. B , 101 : 10807
  • Eikerling , M , Kornyshev , AA , Kuznetsov , AM , Ulstrup , J and Walbran , S . 2001 . Mechanisms of proton conductance in polymer electrolyte membranes . J. Phys. Chem. B , 105 : 3646
  • Eikerling , M and Kornyshev , AA . 2001 . Proton transfer in a single pore of a polymer electrolyte membrane . J. Electroanal. Chem. , 502 : 1
  • von Grotthus , CJD . 1806 . Mémoire sur la décomposition de l'eau et des corps qu'elle tien en dissolution à l'aide de l'électricité galvanique . Ann. Chim. , LVIII : 54
  • Marx , D , Tuckerman , ME , Hutter , J and Parrinello , M . 1999 . The nature of the hydrated excess proton in water . Nature , 397 : 601
  • Vishynakov , A and Neimark , AV . 2001 . Molecular dynamics simulation of microstructure and molecular mobilities in swollen Nafion membranes . J. Phys. Chem. B , 105 : 9586
  • Vishnyakov , A and Neimark , AV . 2000 . Molecular simulation study of Nafion membrane solvation in water and methanol . J. Phys. Chem. B , 104 : 4471
  • Vishynakov , A and Neimark , AV . 2001 . Molecular dynamics simulation of Nafion oligomer solvation in equimolar methanol–water mixture . J. Phys. Chem. B , 105 : 7830
  • Ennari , J , Elomaa , M and Sundholm , F . 1999 . Modelling a polyelectrolyte system in water to estimate the ion conductivity . Polymer , 40 : 5035
  • Paddison , SJ , Pratt , LR , Zawodzinski , T and Reagor , DW . 1998 . Molecular modeling of trifluoromethanesulfonic acid for solvation theory . Fluid Phase Equil. , 150–151 : 235
  • Paddison , SJ and Zawodzinski , T Jr . 1998 . Molecular modeling of the pendant chain in Nafion . Solid State Ionics , 113–115 : 333
  • Paddison , SJ , Pratt , LR and Zawodzinski , TA Jr. 2001 . Variation of the dissociation constant of triflic acid with hydration . J. Phys. Chem. A , 105 : 6266
  • Eikerling , M , Paddison , SJ and Zawodzinski , TA Jr. 2002 . Molecular orbital calculations of proton dissociation and hydration of various acidic moieties for fuel cell polymers . J. New Mat. Electr. Sys. , 5 : 15
  • Fornili , SL , Migliore , M and Palazzo , MA . 1986 . Hydration of the hydronium ion. Ab initio . Chem. Phys. Lett. , 125 : 419
  • Chialvo , AA , Cummings , PT and Simonson , JM . 2000 . H3O+/Cl- . J. Chem. Phys. , 113 : 8093
  • Zahn , D and Brickmann , J . 1999 . Quantum-classical simulation of proton migration in water . Isr. J. Chem. , 39 : 469
  • Zahn , D and Brickmann , J . 2000 . A comparative study of proton migration in water and deuteron transport in heavy water by means of mixed quantum/classical molecular dyanmics simulation . Chem. Phys. Lett. , 331 : 224
  • Tuckerman , M , Laasonen , K , Sprik , M and Parrinello , M . 1995 . Ab initio 3O+, - . J. Phys. Chem. , 99 : 5749
  • Tuckerman , M , Laasonen , K , Sprik , M and Parrinello , M . 1995 . Ab initio . J. Chem. Phys. , 103 : 150
  • Tuckerman , M , Marx , D , Klein , M and Parrinello , M . 1997 . On the quantum nature of the shared proton in hydrogen bonds . Science , 275 : 817
  • Laasonen , KE and Klein , ML . 1997 . Ab initio . J. Phys. Chem. A , 101 : 98
  • Marx , D , Tuckerman , ME and Parrinello , M . 2000 . Solvated excess protons in water: quantum effects on the hydration structure . J. Phys.: Cond. Matter , 12 : A153
  • Geissler , PL , Dellago , C , Chandler , D , Hutter , J and Parrinello , M . 2001 . Autoionization in liquid water . Science , 291 : 2121
  • Lobaugh , J and Voth , GA . 1996 . The quantum dynamics of an excess proton in water . J. Chem. Phys. , 104 : 2056
  • Vuilleumier , R and Borgis , D . 1998 . Quantum dynamics of an excess proton in water using and extended empirical valence-bond Hamiltonian . J. Phys. Chem. B , 102 : 4261
  • Vuilleumier , R and Borgis , D . 1998 . An extended empirical valence bond model for describing proton transfer in H+, 2O)n . Chem. Phys. Lett. , 284 : 71
  • Schmitt , UW and Voth , GA . 1998 . Multistate empirical valence bond model for proton transport in water . J. Phys. Chem. B , 102 : 5547
  • Vuilleumier , R and Borgis , D . 1999 . Transport and spectroscopy of the hydrated proton: a molecular dynamics study . J. Chem. Phys. , 111 : 4251
  • Schmitt , UW and Voth , GA . 1999 . The computer simulation of proton transport in water . J. Chem. Phys. , 111 : 9361
  • Cuma , M , Schmitt , UW and Voth , GA . 2000 . A multi-state empirical valence bond model for acid base chemistry in aqueous solution . Chem. Phys. , 258 : 187
  • Schmitt , UW and Voth , GA . 2000 . The isotope substitution effect on the hydrated proton . Chem. Phys. Lett. , 329 : 36
  • Walbran , S and Kornyshev , AA . 2001 . Proton transport in polarizable water . J. Chem. Phys. , 114 : 10039
  • Spohr , E , Commer , P and Kornyshev , AA . 2002 . Enhancing proton mobility in polymer electrolyte membranes: lessons from molecular dynamics simulations . J. Phys. Chem. B , 106 : 10560
  • Mayo , SL , Olafson , BD and Goddard , WA III . 1990 . Dreiding: a generic force field for molecular simulations . J. Phys. Chem. , 94 : 8897
  • Berendsen , HJC , Postma , JPM , van Gunsteren , WF , DiNola , A and Haak , JR . 1984 . Molecular dynamics with coupling to an external bath . J. Chem. Phys. , 81 : 3684
  • Kornyshev AA Kuznetsov AM Spohr E Ulstrup J 2003 J. Phys. Chem. B in press
  • Gierke , TD , Munn , GE and Wilson , FC . 1981 . The morphology in Nafion perfluorinated membrane products, as determined by wide-angle and small-angle x-ray studies . J. Polymer Sci. Part B-Polymer Phys. , 19 : 1687
  • Dreyfus , B , Gebel , G , Aldebert , P , Pineri , M , Escoubes , M and Thomas , M . 1990 . Distribution of the micelles in hydrated perfluorinated ionomer membranes from SANS experiments . J. Phys. (France) , 51 : 1341
  • Gebel , G and Lambard , J . 1997 . Small-angle scattering study of water-swollen perfluorinated inomer membranes . Macromolecules , 30 : 7914
  • Rollet , A-L , Diat , O and Gebel , G . 2002 . A new insight into Nafion structure . J. Phys. Chem. B , 106 : 3033
  • Gordeliy V.I., Technical report, Dept of Molecular and Biological Physics, Moscow Institute for Physics and Technology (2001).
  • Gordeliy V.I., Islamov A., Kornyshev A.A., Mergel J., to be published.
  • Commer P., Kornyshev A.A., Spohr E., in preparation.

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