Research on the thermal ionization model of detonation products by quantum mechanics methods

A thermal ionization model of gaseous detonation products, improved by using quantum mechanics methods, is described. The main attention is focused on the calculations of the potential energy and partition functions of detonation products using the ab initio quantum mechanics method, which are then used to solve the Saha equation for the detonation products in the thermodynamically equilibrium state. After that, the electrical conductivity and other physical parameters of detonation products in the H$_2$/O$_2$ and C$_2$H$_2$/O$_2$ systems are obtained. A comparison of the results calculated by the improved thermal ionization model with the results computed by the simple thermal ionization model and experimental data shows that the improved thermal ionization model ensures better agreement with experimental data.