Diffusional motion of redox centers in carbonate electrolytes

Journal of Chemical Physics

Volumn 141, Issue 10, 2014, Pages

  Han, Kee Sung ^a   Rajput, Nav Nidhi ^b   Wei, Xiaoliang ^c   Wang, Wei ^c   Hu, Jian Zhi ^c   Persson, Kristin A ^b   Mueller, Karl T ^a,d  

^a PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^b LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^c PACIFIC NORTHWEST NATIONAL LABORATORY   (United States)

^d PENNSYLVANIA STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CARBONATION; DIFFUSION; DIFFUSION IN LIQUIDS; DISSOLUTION; ELECTROLYTES; ETHYLENE; MIXTURES; MOLECULAR DYNAMICS; NUCLEAR MAGNETIC RESONANCE; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; ORGANOMETALLICS;

CARBONATE ELECTROLYTES; CLASSICAL MOLECULAR DYNAMICS; ETHYL METHYL CARBONATE; PROPYLENE CARBONATE; SELF-DIFFUSION COEFFICIENTS; SOLVATION STRUCTURE; TRANSFERENCE NUMBER; TRANSLATIONAL MOTIONS;

SOLVENTS;

EID: 84924708805     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.4894481     Document Type: Article

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29. See supplementary material at http://dx.doi.org/10.1063/1.4894481 E-JCPSA6-141-039434 for additional information including supplementary diffusion data, illustrative radial distribution function results and the force field parameters, and other information to run the MD simulations in GROMACS.