Gleb V. Belov

IVTANTHERMO FOR WINDOWS - DATABASE ON THERMODYNAMIC PROPERTIES AND RELATED SOFTWARE

A new version of the software package IVTANTHERMO for Windows intended for thermodynamic modelling of complex chemically reacting systems is described. The package includes an extensive database on thermodynamic properties of individual substances, programs for the database handling and a program, which allows the calculation of equilibrium composition and thermodynamic properties of the system to be examined. The software is intended for scientists, chemical engineers and students.

Chemical Workbench: integrated environment for materials science

Current environmental problems and industrial needs require the permanent modification and improvement of existing technologies or the implementation and design of new technological methods. One of the most effective and cheapest ways to meet real practical requests and needs and development of new methods is balanced combination of experimental investigation and computer-aided simulation and technology design. In turn, the best way to develop a simulation tool for a new chemical process is to use an integrated simulation environment, which incorporates all necessary functionality and thus can reduce the cost of the development of a new model.

Simulation of Equilibrium States of Thermodynamic Systems Using IVTANTERMO for Windows

An algorithm is suggested for the calculation of the equilibrium composition of multicomponent heterogeneous thermodynamic systems, as well as a method and algorithm for the calculation of the pressure of saturated vapors over the condensed phase. These algorithms were used in developing the IVTANTERMO software package for Windows.

On approximation of the heat capacity of substances in the gaseous state

Development of thermodynamic property databases and thermodynamic modeling algorithms require thermodynamic functions of substances presented in a functional form. In this paper we consider substances in the gaseous state only. The most known methods for approximating dependences of the thermodynamic functions on temperature are overviewed. An algorithm is proposed to fit the heat capacity with polynomials splitting the temperature range into intervals where the interval number and boundaries are optimized with respect to a given maximum approximation error. This algorithm is used in the IVTANTHERMO project and the corresponding thermodynamic modeling code.

Development of the PhDi software package for the calculation of phase diagrams of binary systems using parameters of state equations and thermodynamic models for solutions

The PhDi software package developed earlier for calculations of phase equilibria by the convex hull method was modified by incorporating two additional modules: “State equations” and “Local composition thermodynamic models.” The possibility of the application of the convex hull method with cubic state equations to construct phase diagrams of binary systems was shown. A new database containing parameters of the corresponding thermodynamic models has been added to the initial version of the PhDi package. The efficiency of the performance of the package in solving the problem of choosing an appropriate state equation to predict conditions of phase equilibria in binary systems was demonstrated.