Revised charge equilibration potential for liquid alkanes

Journal of Physical Chemistry B

Volumn 112, Issue 28, 2008, Pages 8298-8310

  Davis, Joseph E ^a   Lee Warren, G ^a   Patel, Sandeep ^a  

^a UNIVERSITY OF DELAWARE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTROSTATICS; ENTHALPY; HEXANE; HYDROCARBONS; NUCLEAR MAGNETIC RESONANCE; THERMODYNAMICS; TRUCKS; VAN DER WAALS FORCES; VAPORIZATION;

AB-INITIO; BULK LIQUIDS; CHARGE EQUILIBRATION; CONSTANT PRESSURE; FORCE FIELD; HEAT CAPACITIES; HYPER-POLARIZABILITY; ISOTHERMAL COMPRESSIBILITIES; LENNARD-JONES; LIQUID ALKANES; LIQUID DENSITIES; LOCAL POLARIZATION; NONADDITIVE EFFECTS; SELF DIFFUSIONS; VAN DER WAALS; VAPORIZATION ENTHALPIES;

PARAFFINS;

ALKANE; WATER;

ARTICLE; CHEMISTRY; COMPUTER SIMULATION; CONFORMATION; ELECTRICITY; TEMPERATURE;

ALKANES; COMPUTER SIMULATION; ELECTROSTATICS; MOLECULAR CONFORMATION; TEMPERATURE; WATER;

EID: 48849103645     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp8003129     Document Type: Article

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