Vapor pressures and heats of sublimation of crystalline β-cellobiose from classical molecular dynamics simulations with quantum mechanical corrections

Journal of Physical Chemistry B

Volumn 118, Issue 20, 2014, Pages 5365-5373

  Wohlert, Jakob ^a  

^a ROYAL INSTITUTE OF TECHNOLOGY   (Sweden)

Author keywords

[No Author keywords available]

Indexed keywords

ATMOSPHERIC PRESSURE; CARBOHYDRATES; CRYSTALLINE MATERIALS; ENTHALPY; ENTROPY; HYDROSTATIC PRESSURE; MOLECULAR DYNAMICS; QUANTUM THEORY; SUBLIMATION; VAPOR PRESSURE;

CLASSICAL MOLECULAR DYNAMICS; ENTHALPY OF SUBLIMATION; ENTROPY CHANGES; ENTROPY DIFFERENCES; HARMONIC APPROXIMATION; MOLECULAR DYNAMICS SIMULATIONS; NATIVE CELLULOSE; QUANTUM MECHANICAL CORRECTION;

VAPORS;

CELLOBIOSE;

CHEMISTRY; ENTROPY; MOLECULAR DYNAMICS; PHASE TRANSITION; QUANTUM THEORY; TEMPERATURE; THEORETICAL MODEL; VAPOR PRESSURE;

CELLOBIOSE; ENTROPY; MODELS, THEORETICAL; MOLECULAR DYNAMICS SIMULATION; PHASE TRANSITION; QUANTUM THEORY; TEMPERATURE; VAPOR PRESSURE;

EID: 84901351130     PISSN: 15206106     EISSN: 15205207     Source Type: Journal    
DOI: 10.1021/jp501839k     Document Type: Article

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