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J Chem Inf Model. 2012 Jan 23;52(1):260-76. doi: 10.1021/ci200456w. Epub 2011 Dec 13.

ThermoData Engine (TDE) software implementation of the dynamic data evaluation concept. 7. Ternary mixtures.

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Thermophysical Properties Division, National Institute of Standards and Technology, Boulder, Colorado 80305-3337, USA.


ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept, as reported in this journal. The present paper describes the first application of this concept to the evaluation of thermophysical properties for ternary chemical systems. The method involves construction of Redlich-Kister type equations for individual properties (excess volume, thermal conductivity, viscosity, surface tension, and excess enthalpy) and activity coefficient models for phase equilibrium properties (vapor-liquid and liquid-liquid equilibrium). Constructed ternary models are based on those for the three pure component and three binary subsystems evaluated on demand through the TDE software algorithms. All models are described in detail, and extensions to the class structure of the program are provided. Reliable evaluation of properties for the binary subsystems is essential for successful property evaluations for ternary systems, and algorithms are described to aid appropriate parameter selection and fitting for the implemented activity coefficient models (NRTL, Wilson, Van Laar, Redlich-Kister, and UNIQUAC). Two activity coefficient models based on group contributions (original UNIFAC and NIST-KT-UNIFAC) are also implemented. Novel features of the user interface are shown, and directions for future enhancements are outlined.

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