A Software Package for Simulating Physicochemical Processes and Properties of Working Fluids

A software package consisting of the TETRAN-PRO and the COND-KINET-1 proprietary computer codes, as well as computational methods and models they are based on, is described. The TETRAN-PRO code calculates the composition and thermodynamic properties of a multicomponent reacting system under thermodynamic equilibrium conditions, including products of combustion or pyrolysis of organic and composite fuels. The difference of this code from similar ones is the use of the method of prevailing components, which is most effective as to convergence, computation time, and the range of parameters used. The code includes the necessary database of the original thermodynamic properties for 3000 individual substances. The TETRAN-PRO code’s capabilities are demonstrated by the results from calculation of mercury vapors' conversion in the combustion products of Kuznetsk and Berezovo coals. The COND-KINET-1 calculates the parameters of a condensation aerosol formed during the bulk condensation in a vapor-gas mixture flow. The process is described with a system of moment equations for the droplet size distribution function, which is closed by the equations of momentum and energy. A comprehensive approach, thermodynamic and kinetic, has been formulated to the description of the bulk condensation in multicomponent reacting systems based on the TETRAN-PRO and COND-KINET-1 codes. The approach’s capabilities are demonstrated by the example of numerically simulating the formation of environmentally dangerous submicron particles in burning coals according to the condensation mechanism. Data on the concentration and size distribution of the generated particles are obtained. The predicted data on the fractional composition of particles are compared with the experiment.