Electrostatic polarization effects and hydrophobic hydration in ethanol-water solutions from molecular dynamics simulations

Journal of Physical Chemistry B

Volumn 113, Issue 3, 2009, Pages 767-778

  Zhong, Yang ^a   Patel, Sandeep ^a  

^a UNIVERSITY OF DELAWARE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DYNAMICS; ELECTRIC DIPOLE MOMENTS; ELECTRIC FIELDS; ETHANOL; ETHYLENE; HYDRATION; HYDROGEN; HYDROPHOBICITY; MOLECULAR DYNAMICS; OXYGEN; SOLVATION;

ALKYL GROUPS; AVERAGE MOLECULAR; BULK SOLUTIONS; CARBON ATOMS; CONDENSED-PHASE; CURRENT FORCES; DIELECTRIC CONSTANTS; DIFFUSION CONSTANTS; ELECTROSTATIC FIELDS; ELECTROSTATIC FORCE FIELDS; ELECTROSTATIC POLARIZATIONS; ETHANOL CONCENTRATIONS; ETHANOL-WATER SOLUTIONS; EXCESS HYDROGENS; EXPERIMENTAL MEASUREMENTS; EXPERIMENTAL STUDIES; FIRST HYDRATION SHELLS; FORCE FIELDS; FREE ENERGETICS; HYDROGEN BONDINGS; HYDROGEN-BONDING PATTERNS; HYDROPHOBIC HYDRATIONS; INFINITE DILUTIONS; MIXING ENTHALPIES; MOLE FRACTIONS; MOLECULAR DIPOLE MOMENTS; MOLECULAR DYNAMICS SIMULATIONS; NON ADDITIVES; NON-POLAR MOIETIES; NONPOLAR GROUPS; POLARIZABILITY; SOLUTION DENSITIES; SOLUTION PROPERTIES; SOLVATION FREE ENERGIES; STRUCTURAL ASPECTS; THERMODYNAMIC INTEGRATIONS; TIME-SCALE; WATER MODELS; WATER MOLECULES;

HYDROGEN BONDS;

EID: 61949371418     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp807053p     Document Type: Article

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