Communication: Exploring the reorientation of benzene in an ionic liquid via molecular dynamics: Effect of temperature and solvent effective charge on the slow dynamics

Journal of Chemical Physics

Volumn 134, Issue 19, 2011, Pages

  Yasaka, Yoshiro ^a   Klein, Michael L ^a   Nakahara, Masaru ^b   Matubayasi, Nobuyuki ^b,c  

^a Temple University   (United States)

^b KYOTO UNIVERSITY   (Japan)

^c JAPAN SCIENCE AND TECHNOLOGY AGENCY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

1-BUTYL-3-METHYLIMIDAZOLIUM CHLORIDE; BENZENE MOLECULES; CLASSICAL MOLECULAR DYNAMICS; COULOMBIC FIELD; EFFECT OF TEMPERATURE; EFFECTIVE CHARGE; FORCE FIELDS; FUNCTIONAL FORMS; RELAXATION RATES; SLOW DYNAMICS; SOLVENT MODEL; SOLVENT STRUCTURAL RELAXATION; TIME CORRELATION FUNCTIONS; TIME-SCALES; TOTAL CHARGE;

BENZENE; CHLORINE COMPOUNDS; DYNAMICS; IONS; MOLECULAR DYNAMICS; SOLVENTS;

IONIC LIQUIDS;

EID: 79957596017     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.3592530     Document Type: Article

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41. 0 model, however, we used the partial charges obtained from ab initio charge fitting at 0 K. Thus, chemically equivalent protons can have slightly different partial charges.