Ab initio molecular dynamics simulation of proton hopping in a model polymer membrane

Journal of Physical Chemistry B

Volumn 117, Issue 51, 2013, Pages 16522-16529

  Devanathan, Ram ^a   Idupulapati, Nagesh ^a   Baer, Marcel D ^a   Mundy, Christopher J ^a   Dupuis, Michel ^a  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS SIMULATION; CLASSICAL MOLECULAR DYNAMICS; CONTACT ION PAIRS; HYDRATION LEVELS; MOLECULAR DYNAMICS SIMULATIONS; POLYMER MEMBRANE; PROTON DIFFUSION COEFFICIENTS; WATER MOLECULE;

DIFFUSION; HYDRATION; MOLECULES; PROTON TRANSFER;

MOLECULAR DYNAMICS;

FLUOROCARBON; PERFLUOROSULFONIC ACID; PROTON; SULFUR;

ARTICLE; ARTIFICIAL MEMBRANE; CHEMISTRY; CONFORMATION; MOLECULAR DYNAMICS;

FLUOROCARBON POLYMERS; MEMBRANES, ARTIFICIAL; MOLECULAR CONFORMATION; MOLECULAR DYNAMICS SIMULATION; PROTONS; SULFUR;

EID: 84891429942     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp410229u     Document Type: Article

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