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Propriétés thermodynamiques de l'ammoniac déterminées à l'aide de la simulation moléculaire.

Thermodynamic properties of ammonia by molecular simulation.

Auteurs : VRABEC J., GUEVARA-CARRION G., ENGIN C., et al.

Résumé

The success of process design in chemical engineering and energy technology depends on the availability and accuracy of thermodynamic properties. In recent years, molecular modeling and simulation has become a promising tool to accurately predict thermodynamic properties of fluids. Thermodynamic data can accurately be predicted with molecular models that are based on quantum chemical calculations and are optimized to vapor-liquid equilibrium (VLE) data only. This approach is applied to ammonia here, studying a wide range of properties and thermodynamic conditions. In addition to static properties, the self-diffusion coefficient, shear viscosity and the thermal conductivity are determined. The employed molecular model is based on one Lennard-Jones site and four point charges. Furthermore, the influence of the intramolecular degrees of freedom on the VLE is studied, showing that angle bending plays an unexpectedly large role in the liquid state, because of a significantly enhanced dipole moment.

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Format PDF

Pages : 8 p.

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    20 €

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    Gratuit

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Détails

  • Titre original : Thermodynamic properties of ammonia by molecular simulation.
  • Identifiant de la fiche : 30002749
  • Langues : Anglais
  • Source : 4th Conference on Ammonia Refrigeration Technology. Proceedings: Ohrid, North Macedonia, April 14-16, 2011.
  • Date d'édition : 14/04/2011

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