All-atom and united-atom simulations of guanidinium-based ionic liquids

Science China Chemistry

Volumn 55, Issue 8, 2012, Pages 1573-1579

  Liu, Xiao Min ^a   Zhang, Xiao Chun ^a   Zhou, Guo Hui ^b   Yao, Xiao Qian ^a   Zhang, Suo Jiang ^a  

^a INSTITUTE OF PROCESS ENGINEERING   (China)

^b Beijing Salien Computer Co   (China)

Author keywords

All atom force field; Ionic liquids; Molecular simulation; United atom force field

Indexed keywords

ALL-ATOM FORCE FIELD; CENTER OF MASS; COMPUTATIONAL COSTS; EXACT RESULTS; FLUID-PHASE; FORCE FIELD PARAMETERS; FORCE FIELDS; GUANIDINIUM-BASED IONIC LIQUIDS; MICRO-SCALES; MICROSCOPIC STRUCTURES; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR SIMULATIONS; MONTE CARLO SIMULATION; PERCHLORIC ACIDS; RADIAL DISTRIBUTION FUNCTIONS; SITE TO SITES; SPECIFIC TASKS; UNITED ATOM FORCE FIELD;

IONIC LIQUIDS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; MONTE CARLO METHODS; NITRIC ACID;

ATOMS;

EID: 84866155963     PISSN: 16747291     EISSN: None     Source Type: Journal    
DOI: 10.1007/s11426-012-4645-3     Document Type: Article

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