An optimized molecular model for ammonia

Bernhard Eckl (1) , Jadran Vrabec (1) , Hans Hasse (1)

1 Institute of Thermodynamics and Process Engineering

An optimized molecular model for ammonia, which is based on a previous work of Kristof et al., Mol. Phys. 97 (1999) 1129-1137, is presented. Improvements are achieved by including data on geometry and electrostatics from ab initio quantum mechanical calculations in a preliminary model. Subsequently the parameters of the Lennard-Jones potential, modeling dispersive and repulsive interactions, are optimized to fit experimental vapor-liquid equilibrium data of pure ammonia. The resulting molecular model shows mean unsigned deviations to experiment of 0.7 % in saturated liquid density, 1.6 % in vapor pressure, and 2.7 % in enthalpy of vaporization over the whole temperature range from triple point to critical point. This final model is used to predict thermophysical properties in the liquid, vapor and supercritical region, which are in excellent agreement with a high precision equation of state, that was optimized to 1147 experimental data sets. Furthermore it is shown, that the final model is also capable to predict the radial distribution functions properly, while no structural information is used in the optimization procedure.

Mots clés: Physical Sciences

Bernhard Eckl, Jadran Vrabec, Hans Hasse. An optimized molecular model for ammonia. Molecular Physics, 2008, 106 (08), pp.1039-1046. ⟨10.1080/00268970802112137⟩. ⟨hal-00513202⟩