Interfacial structure, thermodynamics, and electrostatics of aqueous methanol solutions via molecular dynamics simulations using charge equilibration models

Journal of Physical Chemistry B

Volumn 113, Issue 27, 2009, Pages 9241-9254

  Patel, Sandeep ^a   Zhong, Yang ^a   Bauer, Brad A ^a   Davis, Joseph E ^a  

^a UNIVERSITY OF DELAWARE   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING SITES; DYNAMICS; ETHANOL; FORECASTING; HYDROGEN; HYDROGEN BONDS; METHANOL; MOLECULAR DYNAMICS; MOLECULES; PERMITTIVITY; SURFACE PROPERTIES; SURFACE TENSION; VAPORS;

ALKYL GROUPS; AQUEOUS METHANOL SOLUTIONS; CONCENTRATED REGIME; CONCENTRATION RANGES; DENSITY PROFILE; DENSITY REDUCTION; DIELECTRIC PERMITTIVITIES; DILUTE CONCENTRATIONS; DOUBLE-INTEGRATION; ELECTRONIC INTERACTIONS; ETHANOL-WATER SOLUTIONS; EXPERIMENTAL DATA; EXPERIMENTAL STUDIES; FORCE FIELDS; HYDROGEN BONDINGS; IN-PLANE; IN-PLANE COMPONENTS; INTERFACIAL POTENTIAL; INTERFACIAL REGION; INTERFACIAL STATE; INTERFACIAL STRUCTURES; INTERFACIAL THICKNESS; LIQUID-VAPOR INTERFACE; METHANOL CONCENTRATION; METHANOL MOLECULES; METHANOL-WATER; MOLE FRACTION; MOLECULAR DYNAMICS SIMULATIONS; MONOTONIC DECREASE; NEAREST-NEIGHBOR; NON-ADDITIVE; NONMONOTONIC BEHAVIORS; POLARIZABLE FORCE FIELD; POTENTIAL OF MEAN FORCE; PREFERENTIAL ORIENTATION; QUADRUPOLE; WATER STRUCTURE;

PHASE INTERFACES;

EID: 67650090785     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp900446f     Document Type: Article

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