Thermophysical and thermochemical properties on-demand for chemical process and product design

Frenkel, Michael

doi:10.1016/j.compchemeng.2010.12.013

Cited by 23 publications

(24 citation statements)

References 32 publications

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“…7 TDE is used in a multitude of applications ranging from data quality assurance, 17 to validation of new experimental data, 18 to chemical process and product design. 19,20 It is also a core component in implementation of the concept of Global Information Systems in Science with application to the field of thermodynamics. 21 Other recent additions include a vapor−liquid equilibrium (VLE) data modeling test that complements consistency tests implemented previously for low-pressure/subcritical VLE data, 15,22 as well as addition of the NIST-KT-UNIFAC prediction method 23 for VLE data, which was developed based on data quality factors (i.e., data set weighting factors) described previously 22 and automatic decomposition of molecular structures into KT-UNIFAC groups and subgroups.…”

Section: ■ Introductionmentioning

confidence: 99%

ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 8. Properties of Material Streams and Solvent Design

Diky

Chirico

Muzny

et al. 2012

J. Chem. Inf. Model.

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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.

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Section: ■ Introductionmentioning

confidence: 99%

ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 8. Properties of Material Streams and Solvent Design

Diky

Chirico

Muzny

et al. 2012

J. Chem. Inf. Model.

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“…The use of models and computational tools can lead to a scenario with a "dynamic data evaluation" as discussed by Frenkel [67]. In this approach, chemical process and product design is improved by a data-expert system software able to search, retrieve and fill data gaps on property data.…”

Section: Computer-aided Approach For Product Designmentioning

confidence: 99%

Beyond biofuels: economic opportunities, recent advances and challenges in property modeling for vegetable oils

Santos

Gerbaud

Roux

2014

Green Processing and Synthesis

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Despite the greater attention given to biofuels application in the literature, there are many economic and environmental drivers to use vegetables oils (VOs) as a renewable feedstock for other applications. These drivers are discussed in the present work and the technological challenges imposed by this shift towards new VOs uses are also discussed. They are mainly associated to the reaction routes issues, the performance regarding enduser properties, experimental procedures and property prediction models. The need for more holistic approaches (life cycle analysis) is briefly discussed and the potential benefits arising from new computer-aided tools are highlighted as well.

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“…ThermoML was also a key component in the implementation of the concepts of Global Information Systems in Science (GISS) in application to the field of thermodynamics [2] and chemical process and product design on-demand [4].…”

Section: Introductionmentioning

confidence: 99%

Extension of ThermoML: The IUPAC standard for thermodynamic data communications (IUPAC Recommendations 2011)

Frenkel

Chirico

Diky

et al. 2011

Pure and Applied Chemistry

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ThermoML is an XML-based approach for storage and exchange of experimental, predicted, and critically evaluated thermophysical and thermochemical property data. Extensions to the ThermoML schema for the representation of speciation, complex equilibria, and properties of biomaterials are described. The texts of 14 data files illustrating the new extensions are provided as Supplementary Information together with the complete text of the updated ThermoML schema.

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Thermophysical and thermochemical properties on-demand for chemical process and product design

Cited by 23 publications

References 32 publications

ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 8. Properties of Material Streams and Solvent Design

ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 8. Properties of Material Streams and Solvent Design

Beyond biofuels: economic opportunities, recent advances and challenges in property modeling for vegetable oils

Extension of ThermoML: The IUPAC standard for thermodynamic data communications (IUPAC Recommendations 2011)

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