An efficient approximate method for solving the problem of the establishment of chemical equilibrium in the products of explosion of gas mixtures . Russian Journal of Physical Chemistry B Volume 7, Issue 2, March 2013, Pages 154-160

A method for calculating the changing composition of the explosion products in the case where the chemical equilibrium is absent but the bimolecular reactions are in quasi-equilibrium is developed. At each time step of numerical integration, the change in the total number of molecules in the system is calculated using a single differential equation written based on the selected kinetic mechanism. Then, the mixture composition is calculated under the assumption that the entropy of the mixture reaches its maximum value at a given internal energy, mass density, and molar mass. It is shown that the proposed method can be used to calculate the characteristics of explosive transformation processes after the induction period. © 2013 Pleiades Publishing, Ltd.



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Author keywords

chemical equilibrium; chemical kinetics; explosion products; stiff system of equations; the numerical simulation of reacting flows