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Volumn 142, Issue 1-3, 2008, Pages 32-40
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Condensed-phase properties of n-alkyl-amines from molecular dynamics simulations using charge equilibration force fields
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Author keywords
Amines; Charge equilibration; Molecular dynamics; Polarizable force field
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Indexed keywords
ALKYLATION;
AMINATION;
AMINES;
AMINO ACIDS;
BIOCONVERSION;
CERAMIC CAPACITORS;
CHARGE DISTRIBUTION;
CHARGE TRANSFER;
DIELECTRIC WAVEGUIDES;
DIPOLE MOMENT;
DISTRIBUTION FUNCTIONS;
DYNAMICS;
ELECTRON TRANSITIONS;
ENTHALPY;
ERROR ANALYSIS;
EXPERIMENTS;
FLUIDS;
FORECASTING;
HYDROCARBONS;
HYDROGEN;
HYDROGEN BONDS;
ION EXCHANGE;
MASS TRANSFER;
METHANOL;
MOLECULAR DYNAMICS;
MOLECULAR MECHANICS;
NANOFLUIDICS;
NORMAL DISTRIBUTION;
ORGANIC COMPOUNDS;
PARAFFINS;
PARAMETER ESTIMATION;
PARAMETERIZATION;
PERMITTIVITY;
PHOTOACOUSTIC EFFECT;
QUANTUM CHEMISTRY;
THERMODYNAMICS;
TRANSFER FUNCTIONS;
VAPORIZATION;
(PL) PROPERTIES;
ALKYL AMINES;
ALKYL-AMINES;
AMINE SYSTEMS;
APPLIED (CO);
BIOLOGICAL ASSEMBLIES;
CHARGE EQUILIBRATION;
CHEMICAL PHYSICS;
CONDENSED PHASE;
DIELECTRIC CONSTANTS;
ELSEVIER (CO);
ENTHALPY OF VAPORIZATION;
ETHYLAMINE;
EXPERIMENTAL VALUES;
FORCE FIELD (FF);
GAS PHASE;
HYDROGEN BONDINGS;
ISOBARIC HEAT CAPACITY;
ISOTHERMAL COMPRESSIBILITIES;
LIQUID METHANOL;
MD SIMULATIONS;
METHANE THIOL (MT);
METHYLAMINE (MA);
MOLECULAR CHARGE TRANSFER;
MOLECULAR DYNAMICS SIMULATIONS (MDS);
MOLECULAR VOLUMES;
MOLECULAR-DYNAMICS (MD) SIMULATIONS;
N-PROPYLAMINE;
PARAMETER SETS;
PARAMETERIZATIONS;
RADIAL DISTRIBUTION FUNCTIONS (RDF);
SELF DIFFUSIONS;
SINGLE-MOLECULE PROPERTIES;
SMALL MOLECULES;
MOLECULES;
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EID: 48149110495
PISSN: 01677322
EISSN: None
Source Type: Journal
DOI: 10.1016/j.molliq.2008.04.004 Document Type: Article |
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Times cited : (22)
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References (70)
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