ThermoData Engine (TDE) Version 4.0: Pure compound Properties, Equations of State, Binary mixtures, and Chemical Reactions

Published

November 30, 2009

Author(s)

Robert D. Chirico, Michael D. Frenkel, Vladimir Diky, Chris D. Muzny, Andrei F. Kazakov

Abstract

ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept. TDE version 3.0 implemented the first application of this concept to the evaluation of thermophysical properties for binary chemical systems. Five activity-coefficient models were implemented for representation of phase-equilibrium data (vapor-liquid, liquid-liquid, and solid-liquid equilibrium). Properties modeled individually were densities, surface tensions, critical temperatures, critical pressures, excess enthalpies, and the transport properties viscosity and thermal conductivity. Initial implementation of the dynamic data evaluation concept for reactions was implemented with evaluation of enthalpies of formation for compounds containing carbon, hydrogen, oxygen, and nitrogen. This release (version 4.0) extends these capabilities to properties of reactions (enthalpy, entropy, Gibbs energy, and thermodynamic equilibrium constant). The range of elements considered for evaluation of enthalpies of formation is now extended to included sulfur and all halogens. Standard entropies are now available through integration of published heat capacities and group estimation methods internal to the software.

Citation

OTHER -

Volume

49

Issue

12

NIST Pub Series

Other

Pub Type

NIST Pubs

Download Paper

https://doi.org/10.1021/ci900340k

Citation

Chirico, R. , Frenkel, M. , Diky, V. , Muzny, C. and Kazakov, A. (2009), ThermoData Engine (TDE) Version 4.0: Pure compound Properties, Equations of State, Binary mixtures, and Chemical Reactions, Other, National Institute of Standards and Technology, Gaithersburg, MD, [online], https://doi.org/10.1021/ci900340k (Accessed April 25, 2024)