The coupling between stability and ion pair formation in magnesium electrolytes from first-principles quantum mechanics and classical molecular dynamics

Journal of the American Chemical Society

Volumn 137, Issue 9, 2015, Pages 3411-3420

  Rajput, Nav Nidhi ^a   Qu, Xiaohui ^a   Sa, Niya ^b   Burrell, Anthony K ^b   Persson, Kristin A ^a  

^a LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^b ARGONNE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CHARGE TRANSFER; ELECTROLYTES; MAGNESIUM; MOLECULAR DYNAMICS; NEGATIVE IONS; QUANTUM THEORY; SOLVATION; STABILITY;

CHARGE TRANSFER MECHANISMS; CLASSICAL MOLECULAR DYNAMICS; COMPOSITE ELECTROLYTES; CONCENTRATION-DEPENDENT; ELECTROCHEMICAL STABILITIES; MOLECULAR LEVEL INTERACTIONS; SOLVATION STRUCTURE; SYSTEMATIC CORRELATION;

IONS;

DIMETHYL SULFOXIDE; ELECTROLYTE; MAGNESIUM ION; SOLVENT;

ARTICLE; BINDING AFFINITY; CYCLIC POTENTIOMETRY; DECOMPOSITION; DIELECTRIC CONSTANT; DISSOCIATION; IONIZATION; MOLECULAR DYNAMICS; MOLECULAR STABILITY; QUANTUM CHEMISTRY; QUANTUM MECHANICS; SOLUBILITY; SOLVATION; SOLVENT EFFECT; STEREOSPECIFICITY;

EID: 84924705942     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/jacs.5b01004     Document Type: Article

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