TY - JOUR
T1 - ThermoData Engine (TDE)
T2 - Software implementation of the dynamic data evaluation concept. 8. Properties of material streams and solvent design
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 - Gani, Rafiqul
AU - Frenkel, Michael
PY - 2013/1/28
Y1 - 2013/1/28
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 material streams involving any number of chemical components with assessment of uncertainties. 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 equilibrium). Multicomponent models are based on those for the pure-components and all binary subsystems evaluated on demand through the TDE software algorithms. Models are described in detail, and extensions to the class structure of the program are provided. Novel program features, such as ready identification of key measurements for subsystems that can reduce the combined uncertainty for a particular stream property, are described. In addition, new product-design features are described for selection of solvents for optimized crystal dissolution, separation of binary crystal mixtures, and solute extraction from a single-component solvent. Planned future developments are summarized.
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 material streams involving any number of chemical components with assessment of uncertainties. 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 equilibrium). Multicomponent models are based on those for the pure-components and all binary subsystems evaluated on demand through the TDE software algorithms. Models are described in detail, and extensions to the class structure of the program are provided. Novel program features, such as ready identification of key measurements for subsystems that can reduce the combined uncertainty for a particular stream property, are described. In addition, new product-design features are described for selection of solvents for optimized crystal dissolution, separation of binary crystal mixtures, and solute extraction from a single-component solvent. Planned future developments are summarized.
UR - http://www.scopus.com/inward/record.url?scp=84873040689&partnerID=8YFLogxK
U2 - 10.1021/ci300470t
DO - 10.1021/ci300470t
M3 - Article
C2 - 23205711
AN - SCOPUS:84873040689
SN - 1549-9596
VL - 53
SP - 249
EP - 266
JO - Journal of Chemical Information and Modeling
JF - Journal of Chemical Information and Modeling
IS - 1
ER -