Calculation of thermophysical and thermochemical properties during hydrocarbon combustion

A mathematical model is presented for computing the chemical and thermophysical properties in the process of combustion of natural gas. To identify the parameters of state of combustion products, their composition has to be known, which may be determined from chemical equilibrium. The computation is performed with the use of chemical potentials and statistical thermodynamics, featuring all important molecular contributions (translation, rotation, vibration, and intermolecular potential energy). A thermal equation of state with two virial terms is used. The real gas mixture is treated as consisting of four components: carbon dioxide, nitrogen, carbon monoxide, and water. Virial coefficients are dependent on temperature and mole fractions of the real components. Mixed terms are taken into account. The caloric equation of state is based on statistical thermodynamics for an ideal gas. Corrections are made in accordance with the second law of thermodynamics and the thermal equation of state. As the whole computation is based on matrix algebra, increasing the number of components presents no problems. We tested our model in the high-pressure region (100 bar) and the low-pressure region (1 bar), in the temperature range 500-6000 K. Our model is compared with other analytical models presented in the literature and shows relatively good agreement. At the same time we tested the influence of real conditions on the chemical and thermophysical properties of combustion products.