Coordination number of petroleum hydrocarbons and fractions in the liquid phase

Abstract

The coordination number is an important parameter of any substance, determining its molecular-kinetic properties, the kinetics and mechanism of phase transitions, and also the cage effect in chemical reactions in the liquid phase. The lack of any experimental data on coordination numbers of petroleum fractions or methods for calculating the coordination numbers is a serious limitation to the quantitative description of many chemical and physical processes in the processing of petroleum and coal. In this article, we are proposing three methods for the calculation of the coordination number of petroleum hydrocarbons and fractions: (1) according to the volume change at the melting point, on the basis of the hole theory of liquids of J. Frenkel; (2) according to the activation energy of viscous flow from the melting point to the boiling point, on the basis of the theory of liquid viscosity of G. Panchenkov; (3) according to the ratio between the heat of vaporization and surface tension of the liquid over this same temperature range, on the basis of Stefan`s law.