Two-phase thermodynamic model for efficient and accurate absolute entropy of water from molecular dynamics simulations

Journal of Physical Chemistry B

Volumn 114, Issue 24, 2010, Pages 8191-8198

  Lin, Shiang Tai ^a   Maiti, Prabal K ^b   Goddard III, William A ^c  

^a NATIONAL TAIWAN UNIVERSITY   (Taiwan)

^b INDIAN INSTITUTE OF SCIENCE   (India)

^c CALIFORNIA INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ENTROPY; EQUATIONS OF STATE; FOURIER TRANSFORMS; LIQUIDS; MOLECULAR DYNAMICS; PHASE EQUILIBRIA; REGRESSION ANALYSIS; ROTATION; STATISTICAL MECHANICS; THERMODYNAMICS; WATER VAPOR; WAVELET TRANSFORMS;

ABSOLUTE ENTROPY; ABSOLUTE VALUES; AMBIENT CONDITIONS; CRITICAL POINTS; DEGREES OF FREEDOM; DENSITY OF STATE; GAS COMPONENT; IDEAL GAS; INTRAMOLECULAR VIBRATION; LIMITING STATE; LIQUID PHASE; MD SIMULATION; MOLECULAR DYNAMICS SIMULATIONS; MOLECULAR FLUID; NORMAL MODES; PICOSECONDS; QUANTUM STATISTICS; ROTATION MODE; SIMULATION TECHNIQUE; SOLID COMPONENTS; THERMODYNAMIC MODEL; THERMODYNAMIC STATE; TRIPLE POINTS; VAPOR PHASIS; VAPOR-LIQUID EQUILIBRIUM; VELOCITY AUTOCORRELATION FUNCTIONS; WATER MODELS;

COMPUTER SIMULATION;

EID: 77953767137     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp103120q     Document Type: Article

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