ID#: 93
Abstract Title: A Thermochemical Code (TDS) for Thermodynamic Calculation of Complex Chemical Systems
Session Title: Poster Session I
Session Date: 7/31/01
Session Start Time: 2:50 PM
Contributing Author: Gubin, S.A.
Organization: Moscow State Engineering Physics Institute
Country: Russia
Authors: S.A. Gubin, S.B.Victorov
Short Abstract: The TDS code can compute steady-state thermodynamics problems with two assumed constant parameters (TV, TP, UV, HP, SV, and SP problems) and stationary gas dynamics problems (Chapman-Jouguet detonation, incident shock wave). The TDS software is designed to perform thermodynamic calculations of compositions and characteristics of complex chemical systems described by various equations of state under phase-equilibrium and prescribed nonequilibrium conditions. The TDS can be used to calculate the thermodynamic equilibrium for a complex chemical system of an arbitrary elemental composition. Both starting reactants and reaction products can be multicomponent and/or multiphase systems consisting of substances in different phase conditions. Thermodynamic properties of pure condensed phases can also be calculated by using various EOSs. The software package incorporates data banks of caloric properties for many individual species and data bases containing parameters of thermal equations of state (EOSs) for gaseous and condensed phases of several types. Computer code TDS is intended for thermodynamic modeling of properties of complex multi-component and multi-phase chemical systems under high pressure and temperature. In particular, TDS allows to carry out calculations of HE detonation parameters with several EOS of detonation products, including theoretical models based on realistic potentials of molecular interactions and methods of statistical mechanics. So, thermodynamic perturbation theory and the integral equation method based on the Exp-6 intermolecular interaction potential are used to obtain reliable predictions of fluids properties in broad temperature and pressure ranges. These equations are also employed in computing detonations in condensed systems.