ThermoData Engine (TDE) Version 6.0 (Pure Compounds, Binary Mixtures, Ternary Mixtures, and Chemical Reactions)

Published

September 27, 2011

Author(s)

Michael D. Frenkel, Robert D. Chirico, Vladimir Diky, Chris Muzny, Andrei F. Kazakov, Joe W. Magee, Ilmutdin M. Abdulagatov, Kenneth Kroenlein, Jeon-Hong Kang

Abstract

ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept. In the present release, properties for ternary mixtures are calculated through combination of critically evaluated results for the constituent binaries. Activity coefficient models, included in previous releases involving binary systems, are applied for calculation of vapor-liquid (VLE) and liquid-liquid equilibrium (LLE) properties. The Redlich-Kister equation is applied for calculation of excess enthalpies, viscosities, and densities for ternary mixtures from the evaluated binary data. Interface modifications for display of ternary phase diagrams are included. A new test for thermodynamic consistency of VLE data at high pressures is also included.

Citation

NIST

Pub Type

Others

Keywords

dynamic data evaluation, ternary mixtures, activity coefficient models, critical data evaluation, thermodynamic properties, thermophysical properties

Citation

Frenkel, M. , Chirico, R. , Diky, V. , Muzny, C. , Kazakov, A. , Magee, J. , Abdulagatov, I. , Kroenlein, K. and Kang, J. (2011), ThermoData Engine (TDE) Version 6.0 (Pure Compounds, Binary Mixtures, Ternary Mixtures, and Chemical Reactions), NIST (Accessed April 26, 2024)