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Title: Liquid methanol under a static electric field

Abstract

We report on an ab initio molecular dynamics study of liquid methanol under the effect of a static electric field. We found that the hydrogen-bond structure of methanol is more robust and persistent for field intensities below the molecular dissociation threshold whose value (≈0.31 V/Å) turns out to be moderately larger than the corresponding estimate obtained for liquid water. A sustained ionic current, with ohmic current-voltage behavior, flows in this material for field intensities above 0.36 V/Å, as is also the case of water, but the resulting ionic conductivity (≈0.40 S cm{sup −1}) is at least one order of magnitude lower than that of water, a circumstance that evidences a lower efficiency of proton transfer processes. We surmise that this study may be relevant for the understanding of the properties and functioning of technological materials which exploit ionic conduction, such as direct-methanol fuel cells and Nafion membranes.

Authors:
 [1];  [2];  [3];  [3];  [4];  [5];  [1];  [2]
  1. Sorbonne Universités, UPMC Univ Paris 06, UMR 7590, IMPMC, F-75005 Paris (France)
  2. (France)
  3. (Italy)
  4. Università degli Studi di Messina, Dipartimento di Fisica e di Scienze della Terra, Contrada Papardo, 98166 Messina (Italy)
  5. CNR-IPCF, Viale Ferdinando Stagno d’Alcontres 37, 98158 Messina (Italy)
Publication Date:
OSTI Identifier:
22416077
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 5; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; DIRECT METHANOL FUEL CELLS; DISSOCIATION; ELECTRIC CURRENTS; ELECTRIC FIELDS; ELECTRIC POTENTIAL; ELECTROCHEMISTRY; HYDROGEN; IONIC CONDUCTIVITY; LIQUIDS; MEMBRANES; METHANOL; MOLECULAR DYNAMICS METHOD; PROTONS; WATER

Citation Formats

Cassone, Giuseppe, E-mail: giuseppe.cassone@impmc.upmc.fr, CNRS, UMR 7590, IMPMC, F-75005 Paris, Università degli Studi di Messina, Dipartimento di Fisica e di Scienze della Terra, Contrada Papardo, 98166 Messina, CNR-IPCF, Viale Ferdinando Stagno d’Alcontres 37, 98158 Messina, Giaquinta, Paolo V., E-mail: paolo.giaquinta@unime.it, Saija, Franz, E-mail: saija@ipcf.cnr.it, Saitta, A. Marco, E-mail: marco.saitta@impmc.upmc.fr, and CNRS, UMR 7590, IMPMC, F-75005 Paris. Liquid methanol under a static electric field. United States: N. p., 2015. Web. doi:10.1063/1.4907010.
Cassone, Giuseppe, E-mail: giuseppe.cassone@impmc.upmc.fr, CNRS, UMR 7590, IMPMC, F-75005 Paris, Università degli Studi di Messina, Dipartimento di Fisica e di Scienze della Terra, Contrada Papardo, 98166 Messina, CNR-IPCF, Viale Ferdinando Stagno d’Alcontres 37, 98158 Messina, Giaquinta, Paolo V., E-mail: paolo.giaquinta@unime.it, Saija, Franz, E-mail: saija@ipcf.cnr.it, Saitta, A. Marco, E-mail: marco.saitta@impmc.upmc.fr, & CNRS, UMR 7590, IMPMC, F-75005 Paris. Liquid methanol under a static electric field. United States. doi:10.1063/1.4907010.
Cassone, Giuseppe, E-mail: giuseppe.cassone@impmc.upmc.fr, CNRS, UMR 7590, IMPMC, F-75005 Paris, Università degli Studi di Messina, Dipartimento di Fisica e di Scienze della Terra, Contrada Papardo, 98166 Messina, CNR-IPCF, Viale Ferdinando Stagno d’Alcontres 37, 98158 Messina, Giaquinta, Paolo V., E-mail: paolo.giaquinta@unime.it, Saija, Franz, E-mail: saija@ipcf.cnr.it, Saitta, A. Marco, E-mail: marco.saitta@impmc.upmc.fr, and CNRS, UMR 7590, IMPMC, F-75005 Paris. Sat . "Liquid methanol under a static electric field". United States. doi:10.1063/1.4907010.
@article{osti_22416077,
title = {Liquid methanol under a static electric field},
author = {Cassone, Giuseppe, E-mail: giuseppe.cassone@impmc.upmc.fr and CNRS, UMR 7590, IMPMC, F-75005 Paris and Università degli Studi di Messina, Dipartimento di Fisica e di Scienze della Terra, Contrada Papardo, 98166 Messina and CNR-IPCF, Viale Ferdinando Stagno d’Alcontres 37, 98158 Messina and Giaquinta, Paolo V., E-mail: paolo.giaquinta@unime.it and Saija, Franz, E-mail: saija@ipcf.cnr.it and Saitta, A. Marco, E-mail: marco.saitta@impmc.upmc.fr and CNRS, UMR 7590, IMPMC, F-75005 Paris},
abstractNote = {We report on an ab initio molecular dynamics study of liquid methanol under the effect of a static electric field. We found that the hydrogen-bond structure of methanol is more robust and persistent for field intensities below the molecular dissociation threshold whose value (≈0.31 V/Å) turns out to be moderately larger than the corresponding estimate obtained for liquid water. A sustained ionic current, with ohmic current-voltage behavior, flows in this material for field intensities above 0.36 V/Å, as is also the case of water, but the resulting ionic conductivity (≈0.40 S cm{sup −1}) is at least one order of magnitude lower than that of water, a circumstance that evidences a lower efficiency of proton transfer processes. We surmise that this study may be relevant for the understanding of the properties and functioning of technological materials which exploit ionic conduction, such as direct-methanol fuel cells and Nafion membranes.},
doi = {10.1063/1.4907010},
journal = {Journal of Chemical Physics},
number = 5,
volume = 142,
place = {United States},
year = {Sat Feb 07 00:00:00 EST 2015},
month = {Sat Feb 07 00:00:00 EST 2015}
}