IIR document

Thermodynamic properties of ammonia by molecular simulation.

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


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: 8 p.


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  • Original title: Thermodynamic properties of ammonia by molecular simulation.
  • Record ID : 30002749
  • Languages: English
  • Source: 4th Conference on Ammonia Refrigeration Technology. Proceedings: Ohrid, North Macedonia, April 14-16, 2011.
  • Publication date: 2011/04/14


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