title: ThermoData Engine (TDE): software implementation of the dynamic data evaluation concept. 8. Properties of material streams and solvent design.
abstract: 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.
authors.affiliation: Thermophysical Properties Division, National Institute of Standards and Technology, Boulder, Colorado 80305-3337, USA.
authors.forename: Vladimir
authors.initials: V
authors.lastname: Diky
authors.forename: Robert D
authors.initials: RD
authors.lastname: Chirico
authors.forename: Chris D
authors.initials: CD
authors.lastname: Muzny
authors.forename: Andrei F
authors.initials: AF
authors.lastname: Kazakov
authors.forename: Kenneth
authors.initials: K
authors.lastname: Kroenlein
authors.forename: Joseph W
authors.initials: JW
authors.lastname: Magee
authors.forename: Ilmutdin
authors.initials: I
authors.lastname: Abdulagatov
authors.forename: Jeong Won
authors.initials: JW
authors.lastname: Kang
authors.forename: Rafiqul
authors.initials: R
authors.lastname: Gani
authors.forename: Michael
authors.initials: M
authors.lastname: Frenkel
mesh_terms: D000465:Algorithms; D062313:Databases, Pharmaceutical; D015195:Drug Design; D055585:Physical Phenomena; D015203:Reproducibility of Results; D012984:Software; D012995:Solubility; D012997:Solvents / Q000737:chemistry; D013696:Temperature; D035501:Uncertainty; D014584:User-Computer Interface
chemical_list: D012997:Solvents