Density functional theory calculations and ab initio molecular dynamics simulations for diffusion of Li + within liquid ethylene carbonate

Modelling and Simulation in Materials Science and Engineering

Volumn 20, Issue 6, 2012, Pages

  Bhatt, Mahesh Datt ^a   Cho, Maenghyo ^b   Cho, Kyeongjae ^b,c  

^a KYUSHU UNIVERSITY   (Japan)

^b Seoul National University   (South Korea)

^c The University of Texas at Dallas   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO MOLECULAR DYNAMICS SIMULATION; DENSITY FUNCTIONAL THEORY CALCULATIONS; DENSITY FUNCTIONAL THEORY METHODS; DFT METHOD; ETHYLENE CARBONATE; FORMATION MECHANISM; GASPHASE; LIQUID PHASE; LIQUID PHASIS; LITHIUM-ION BATTERY; SIMULATION TECHNIQUE; SOLID ELECTROLYTE INTERPHASE; SOLVATION SHELL; TETRAHEDRAL ARRANGEMENT;

CALCULATIONS; DENSITY FUNCTIONAL THEORY; DIFFUSION; ELECTRONIC STRUCTURE; ETHYLENE; GASES; MOLECULAR DYNAMICS; MOLECULES; SOLID ELECTROLYTES; SOLVATION;

LIQUIDS;

EID: 84864943493     PISSN: 09650393     EISSN: 1361651X     Source Type: Journal    
DOI: 10.1088/0965-0393/20/6/065004     Document Type: Article

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