TY - JOUR
T1 - Thermo data engine (TDE) software implementation of the dynamic data evaluation concept. 7. ternary mixtures
AU - Diky, Vladimir
AU - Chirico, Robert D.
AU - Muzny, Chris D.
AU - Kazakov, Andrei F.
AU - Kroenlein, Kenneth
AU - Magee, Joseph W.
AU - Abdulagatov, Ilmutdin
AU - Kang, Jeong Won
AU - Frenkel, Michael
PY - 2012/1/23
Y1 - 2012/1/23
N2 - 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 (originalUNIFAC and NIST-KT-UNIFAC) are also implemented. Novel features of the user interface are shown, and directions for future enhancements are outlined.
AB - 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 (originalUNIFAC and NIST-KT-UNIFAC) are also implemented. Novel features of the user interface are shown, and directions for future enhancements are outlined.
UR - http://www.scopus.com/inward/record.url?scp=84858017000&partnerID=8YFLogxK
U2 - 10.1021/ci200456w
DO - 10.1021/ci200456w
M3 - Article
C2 - 22107452
AN - SCOPUS:84858017000
SN - 1549-9596
VL - 52
SP - 260
EP - 276
JO - Journal of Chemical Information and Modeling
JF - Journal of Chemical Information and Modeling
IS - 1
ER -