Ab initio molecular dynamics study of proton mobility in liquid methanol

Joseph A. Morrone, Mark Tuckerman

Research output: Contribution to journalArticle

Abstract

Ab inito molecular dynamics simulations of pure liquid methanol and an excess proton in liquid methanol at 300 K were performed. Electronic structure was represented within Kohn-Sham formulation of density functional theory using the generalized gradient approximation. It was found that a defect chain structure longer than typical chain lengths in the pure liquid was present in the protonated liquid case. The present mechanism was capable of explaining the observed activation enthalpy from nuclear magnetic resonance measurements.

Original languageEnglish (US)
Pages (from-to)4403-4413
Number of pages11
JournalJournal of Chemical Physics
Volume117
Issue number9
DOIs
StatePublished - Sep 1 2002

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Methanol
Molecular dynamics
Protons
methyl alcohol
molecular dynamics
protons
Liquids
liquids
Magnetic resonance measurement
Chain length
Electronic structure
Density functional theory
Enthalpy
enthalpy
Chemical activation
Nuclear magnetic resonance
activation
density functional theory
electronic structure
formulations

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Ab initio molecular dynamics study of proton mobility in liquid methanol. / Morrone, Joseph A.; Tuckerman, Mark.

In: Journal of Chemical Physics, Vol. 117, No. 9, 01.09.2002, p. 4403-4413.

Research output: Contribution to journalArticle

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