Molecular dynamics simulations of LiCl association and NaCl association in water by means of ABEEM/MM

Science in China, Series B: Chemistry

Volumn 51, Issue 12, 2008, Pages 1221-1230

  Li, Xin ^a   Gong, Lidong ^a   Yang, Zhongzhi ^a  

^a LIAONING NORMAL UNIVERSITY   (China)

Author keywords

Atom bond electronegativity equalization method fused into molecular mechanics (ABEEM MM); Ionic association; Molecular dynamics simulation

Indexed keywords

ASSOCIATION REACTIONS; ATOMIC PHYSICS; ATOMS; CHEMICAL BONDS; DYNAMICS; ELECTROCHEMICAL PROPERTIES; ELECTRONEGATIVITY; IONIZATION OF LIQUIDS; IONS; MECHANICS; MOLECULAR DYNAMICS; QUANTUM CHEMISTRY; SODIUM CHLORIDE; SOLVENTS;

CONSTRAINED MOLECULAR DYNAMICS; CONTACT ION PAIRS; DYNAMICAL PROPERTIES; ELECTRONEGATIVITY EQUALIZATION METHODS; FLUCTUATING CHARGES; ION PAIRS; IONIC ASSOCIATION; IONIC ASSOCIATIONS; MEAN FORCES; MOLECULAR DYNAMICS SIMULATION; MOLECULAR DYNAMICS SIMULATIONS; POTENTIAL OF MEAN FORCES; WATER INTERACTIONS; WATER MODELS;

MOLECULAR MECHANICS;

EID: 57349107120     PISSN: 10069291     EISSN: None     Source Type: Journal    
DOI: 10.1007/s11426-008-0129-x     Document Type: Article

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