Ionic solvation and association in LiCl aqueous solution: A density functional theory, polarised continuum model and molecular dynamics investigation

Molecular Physics

Volumn 112, Issue 12, 2014, Pages 1710-1723

  Xu, Jia Jia ^a   Yi, Hai Bo ^a   Li, Hui Ji ^a   Chen, Yun ^a  

^a HUNAN UNIVERSITY   (China)

Author keywords

density functional theory; ion association; lithium ion; molecular dynamics; periodic boundary condition; polarised continuum model

Indexed keywords

CONTINUUM MECHANICS; DENSITY FUNCTIONAL THEORY; HYDRATION; IONS; ISOMERS; SOLVATION;

CLASSICAL MOLECULAR DYNAMICS; CONTACT ION PAIRS; CONTINUUM MODELING; DFT CALCULATION; ION ASSOCIATION; LITHIUM IONS; MOLECULAR DYNAMICS SIMULATIONS; PERIODIC BOUNDARY CONDITIONS;

MOLECULAR DYNAMICS;

EID: 84901850951     PISSN: 00268976     EISSN: 13623028     Source Type: Journal    
DOI: 10.1080/00268976.2013.860244     Document Type: Article

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