Development of a new polarizable potential model of hydrogen fluoride and comparison with other effective models in liquid and supercritical states.
Development of a new polarizable potential of hydrogen fluoride through the reparametrization of the JV-P model is presented: The length of the H-F bond has been shortened and the other parameters of the model have been readjusted accordingly. The structural, thermodynamic, and liquid-vapor equilibrium properties of the new model are compared with those of other effective potential models of HF as well as with experimental data in a broad range of thermodynamic states, from near-freezing to supercritical conditions. It is found that although the reparametrization does not change the structural properties of the HF model noticeably at the level of the pair correlations, it improves the reproduction of the thermodynamic properties of hydrogen fluoride over the entire range of existence of a thermodynamically stable liquid phase and also that of the vapor-liquid coexistence curve. However, the new model, which still overestimates the close-contact separation of the HF molecules, underestimates the density of the coexisting liquid phase and overestimates the saturation pressure, probably due to the too steep repulsion of the potential function.
Pártay
Lívia
L
Institute of Chemistry, Eötvös Loránd University, Pázmány Péter sétány 1/a, H-1117 Budapest, Hungary.
Jedlovszky
Pál
P
Vallauri
Renzo
R