Vladimir S. Iorish

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.

Thermodynamic Properties of Alkali Metal Hydroxides. Part 1. Lithium and Sodium Hydroxides

The data on thermodynamic and molecular properties of the lithium and sodium hydroxides have been collected, critically reviewed, analyzed, and evaluated. Tables of thermodynamic properties (C°p,Φ°=−(G°−H°(0)/T, S°, H°−H°(0), ΔfH°, ΔfG°) of these hydroxides in the condensed and gaseous states have been calculated using the results of the analysis and some estimated values. The recommendations are compared with earlier evaluations given in the JANAF Thermochemical Tables and Thermodynamic Properties of Individual Substances. The properties considered are: the temperature and enthalpy of phase transitions and fusion, heat capacities, spectroscopic data, structures, bond energies, and enthalpies of formation at 298.15 K. The thermodynamic functions in solid, liquid, and gaseous states are calculated from T=0 to 2000 K for substances in condensed phase and up to 6000 K for gases.

NIST-JANAF Thermochemical Tables. II. Three Molecules Related to Atmospheric Chemistry: HNO3, H2SO4, and H2O2

The structural, spectroscopic, and thermochemical properties of three polyatomic molecules with internal rotation—HNO3(g), H2SO4(g), and H2O2(g)—have been reviewed. Three revised ideal gas thermodynamic tables result from this critical examination. The revisions involved the consideration of new spectroscopic information and the use of theoretical results to model the internal rotation in the H2SO4 molecule. Compared to previous calculations, the entropies at 298.15 K are unchanged for HNO3 and H2O2, but the high temperature values (T>4000 K) are significantly different. As for H2SO4, its thermodynamic functions differ significantly from values calculated earlier.

Thermodynamic Properties of Alkali Metal Hydroxides. Part II. Potassium, Rubidium, and Cesium Hydroxides

The data on thermodynamic and molecular properties of the potassium, rubidium and cesium hydroxides have been collected, critically reviewed, analyzed, and evaluated. Tables of the thermodynamic properties [Cp∘, Φ°=−(G°−H°(0)/T, S°, H°−H°(0), ΔfH°, ΔfG°)] of these hydroxides in the condensed and gaseous states have been calculated using the results of the analysis and some estimated values. The recommendations are compared with earlier evaluations given in the JANAF Thermochemical Tables and Thermodynamic Properties of Individual Substances. The properties considered are: the temperature and enthalpy of phase transitions and fusion, heat capacities, spectroscopic data, structures, bond energies, and enthalpies of formation at 298.15 K. The thermodynamic functions in solid, liquid, and gaseous states are calculated from T=0 to 2000 K for substances in condensed phase and up to 6000 K for gases.

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.

Simulation of chemical transformation wave propagation through a flow reactor with a microbubble medium

A numerical simulation is carried out of the exothermal heterogeneous reaction of cumene oxidation on the basis of a homogeneous model of bubble liquid. The thermal properties of the bubble medium are determined according to the proposed model. The influence of different factors is investigated on an oxidation level with a volume gas content value of more than 0.5.