Thermodynamic properties of ammonia by molecular simulation.

Propiedades termodinámicas del amoniaco mediante simulación molecular.

Author(s) : VRABEC J., GUEVARA-CARRION G., ENGIN C., et al.

Type of article: Article


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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Pages: 12-19 (6 p.)


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  • Original title: Propiedades termodinámicas del amoniaco mediante simulación molecular.
  • Record ID : 30005341
  • Languages: Spanish
  • Source: Frío Calor Aire acondicionado - vol. 40 - n. 444
  • Publication date: 2012/02


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