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Michael D Frenkel - One of the best experts on this subject based on the ideXlab platform.
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thermoData engine tde software implementation of the dynamic Data Evaluation concept 9 extensible thermodynamic constraints for pure compounds and new model developments
Journal of Chemical Information and Modeling, 2013Co-Authors: Vladimir Diky, Robert D. Chirico, Chris D. Muzny, Andrei F. Kazakov, Joe W. Magee, Ilmutdin M. Abdulagatov, Kenneth Kroenlein, Michael D FrenkelAbstract:ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic Data Evaluation concept, as reported in this journal. The present article describes the background and implementation for new additions in latest release of TDE. Advances are in the areas of program architecture and quality improvement for automatic property Evaluations, particularly for pure compounds. It is shown that selection of appropriate program architecture supports improvement of the quality of the on-demand property Evaluations through application of a readily extensible collection of constraints. The basis and implementation for other enhancements to TDE are described briefly. Other enhancements include the following: (1) implementation of model-validity enforcement for specific equations that can provide unphysical results if unconstrained, (2) newly refined group-contribution parameters for estimation of enthalpies of formation for pure compounds containing carbon, hydrogen, and oxygen, (3) implementation o...
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thermoData engine tde software implementation of the dynamic Data Evaluation concept 8 properties of material streams and solvent design
Journal of Chemical Information and Modeling, 2013Co-Authors: Vladimir Diky, Robert D. Chirico, Chris D. Muzny, Andrei F. Kazakov, Joe W. Magee, Ilmutdin M. Abdulagatov, Jeong W. Kang, Kenneth Kroenlein, Rafiqul Gani, Michael D FrenkelAbstract: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 st...
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thermoData engine tde software implementation of the dynamic Data Evaluation concept 7 ternary mixtures
Journal of Chemical Information and Modeling, 2012Co-Authors: Vladimir Diky, Robert D. Chirico, Chris D. Muzny, Andrei F. Kazakov, Joe W. Magee, Ilmutdin M. Abdulagatov, Jeong W. Kang, Kenneth Kroenlein, Michael D FrenkelAbstract: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 param...
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thermophysical and thermochemical properties on demand for chemical process and product design
Computers & Chemical Engineering, 2011Co-Authors: Michael D FrenkelAbstract:The article provides a perspective of chemical process and product design on-demand, plus its implementation and impact in addressing modern challenges faced by the chemical industry. The concepts of Global Information Systems in Science and Engineering in application to the field of thermodynamics as well as Dynamic Data Evaluation for thermophysical and thermochemical properties are discussed as underlying principles for implementation of chemical process and product design on-demand.
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thermoData engine tde software implementation of the dynamic Data Evaluation concept 5 experiment planning and product design
Journal of Chemical Information and Modeling, 2011Co-Authors: Vladimir Diky, Robert D. Chirico, Chris D. Muzny, Andrei F. Kazakov, Joe W. Magee, Ilmutdin M. Abdulagatov, Jeong W. Kang, Kenneth Kroenlein, Michael D FrenkelAbstract:ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic Data Evaluation concept, as reported recently in this journal. In the present paper, we describe development of an algorithmic approach to assist experiment planning through assessment of the existing body of knowledge, including availability of experimental thermophysical property Data, variable ranges studied, associated uncertainties, state of prediction methods, and parameters for deployment of prediction methods and how these parameters can be obtained using targeted measurements, etc., and, indeed, how the intended measurement may address the underlying scientific or engineering problem under consideration. A second new feature described here is the application of the software capabilities for aid in the design of chemical products through identification of chemical systems possessing desired values of thermophysical properties within defined ranges of tolerance. The algorithms and their software implementation to achieve this are described. Finally, implementation of a new Data validation and weighting system is described for vapor-liquid equilibrium (VLE) Data, and directions for future enhancements are outlined.
Vladimir Diky - One of the best experts on this subject based on the ideXlab platform.
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thermoData engine tde software implementation of the dynamic Data Evaluation concept 9 extensible thermodynamic constraints for pure compounds and new model developments
Journal of Chemical Information and Modeling, 2013Co-Authors: Vladimir Diky, Robert D. Chirico, Chris D. Muzny, Andrei F. Kazakov, Joe W. Magee, Ilmutdin M. Abdulagatov, Kenneth Kroenlein, Michael D FrenkelAbstract:ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic Data Evaluation concept, as reported in this journal. The present article describes the background and implementation for new additions in latest release of TDE. Advances are in the areas of program architecture and quality improvement for automatic property Evaluations, particularly for pure compounds. It is shown that selection of appropriate program architecture supports improvement of the quality of the on-demand property Evaluations through application of a readily extensible collection of constraints. The basis and implementation for other enhancements to TDE are described briefly. Other enhancements include the following: (1) implementation of model-validity enforcement for specific equations that can provide unphysical results if unconstrained, (2) newly refined group-contribution parameters for estimation of enthalpies of formation for pure compounds containing carbon, hydrogen, and oxygen, (3) implementation o...
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thermoData engine tde software implementation of the dynamic Data Evaluation concept 8 properties of material streams and solvent design
Journal of Chemical Information and Modeling, 2013Co-Authors: Vladimir Diky, Robert D. Chirico, Chris D. Muzny, Andrei F. Kazakov, Joe W. Magee, Ilmutdin M. Abdulagatov, Jeong W. Kang, Kenneth Kroenlein, Rafiqul Gani, Michael D FrenkelAbstract: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 st...
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thermoData engine tde software implementation of the dynamic Data Evaluation concept 7 ternary mixtures
Journal of Chemical Information and Modeling, 2012Co-Authors: Vladimir Diky, Robert D. Chirico, Chris D. Muzny, Andrei F. Kazakov, Joe W. Magee, Ilmutdin M. Abdulagatov, Jeong W. Kang, Kenneth Kroenlein, Michael D FrenkelAbstract: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 param...
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thermoData engine tde software implementation of the dynamic Data Evaluation concept 5 experiment planning and product design
Journal of Chemical Information and Modeling, 2011Co-Authors: Vladimir Diky, Robert D. Chirico, Chris D. Muzny, Andrei F. Kazakov, Joe W. Magee, Ilmutdin M. Abdulagatov, Jeong W. Kang, Kenneth Kroenlein, Michael D FrenkelAbstract:ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic Data Evaluation concept, as reported recently in this journal. In the present paper, we describe development of an algorithmic approach to assist experiment planning through assessment of the existing body of knowledge, including availability of experimental thermophysical property Data, variable ranges studied, associated uncertainties, state of prediction methods, and parameters for deployment of prediction methods and how these parameters can be obtained using targeted measurements, etc., and, indeed, how the intended measurement may address the underlying scientific or engineering problem under consideration. A second new feature described here is the application of the software capabilities for aid in the design of chemical products through identification of chemical systems possessing desired values of thermophysical properties within defined ranges of tolerance. The algorithms and their software implementation to achieve this are described. Finally, implementation of a new Data validation and weighting system is described for vapor-liquid equilibrium (VLE) Data, and directions for future enhancements are outlined.
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thermoData engine tde software implementation of the dynamic Data Evaluation concept 4 chemical reactions
Journal of Chemical Information and Modeling, 2009Co-Authors: Vladimir Diky, Robert D. Chirico, Chris D. Muzny, Andrei F. Kazakov, Michael D FrenkelAbstract:ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic Data Evaluation concept, as reported recently in this journal. This paper describes the first application of this concept to the Evaluation of thermodynamic properties for chemical reactions. Reaction properties evaluated are the enthalpies, entropies, Gibbs energies, and thermodynamic equilibrium constants. Details of key considerations in the critical Evaluation of enthalpies of formation and of standard entropies for organic compounds are discussed in relation to their application in the calculation of reaction properties. Extensions to the class structure of the program are described that allow close linkage between the derived reaction properties and the underlying pure-component properties. Derivation of pure-component enthalpies of formation and of standard entropies through the use of directly measured reaction properties (enthalpies of reaction and equilibrium constants) is described. Directions for future enhancements are outlined.
A J Koning - One of the best experts on this subject based on the ideXlab platform.
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Photonuclear Data Evaluations of actinides up to 130 MeV
2016Co-Authors: E. Dupont, A J Koning, D. RidikasAbstract:Abstract. There is a renewed interest in photonuclear reactions for various applications such as active nuclear material detection techniques and radioactive ion beam or neutron production targets. However, contrary to the neutron induced reactions, evaluated nuclear Data libraries contain little information for photons. In particular, there are very few photonuclear Data Evaluations of actinides above 20 MeV. This paper gives an overview of our on-going activities on photonuclear Data Evaluation of actinides up to 130 MeV.
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bayesian monte carlo method for nuclear Data Evaluation
European Physical Journal A, 2015Co-Authors: A J KoningAbstract:A Bayesian Monte Carlo method is outlined which allows a systematic Evaluation of nuclear reactions using the nuclear model code TALYS and the experimental nuclear reaction Database EXFOR. The method is applied to all nuclides at the same time. First, the global predictive power of TALYS is numerically assessed, which enables to set the prior space of nuclear model solutions. Next, the method gradually zooms in on particular experimental Data per nuclide, until for each specific target nuclide its existing experimental Data can be used for weighted Monte Carlo sampling. To connect to the various different schools of uncertainty propagation in applied nuclear science, the result will be either an EXFOR-weighted covariance matrix or a collection of random files, each accompanied by the EXFOR-based weight.
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bayesian monte carlo method for nuclear Data Evaluation
Nuclear Data Sheets, 2015Co-Authors: A J KoningAbstract:Abstract A Bayesian Monte Carlo method is outlined which allows a systematic Evaluation of nuclear reactions using TALYS. The result will be either an EXFOR-weighted covariance matrix or a collection of random files, each accompanied by an experiment based weight.
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modern nuclear Data Evaluation with the talys code system
Nuclear Data Sheets, 2012Co-Authors: A J Koning, D RochmanAbstract:Abstract This paper presents a general overview of nuclear Data Evaluation and its applications as developed at NRG, Petten. Based on concepts such as robustness, reproducibility and automation, modern calculation tools are exploited to produce original nuclear Data libraries that meet the current demands on quality and completeness. This requires a system which comprises differential measurements, theory development, nuclear model codes, resonance analysis, Evaluation, ENDF formatting, Data processing and integral validation in one integrated approach. Software, built around the TALYS code, will be presented in which all these essential nuclear Data components are seamlessly integrated. Besides the quality of the basic Data and its extensive format testing, a second goal lies in the diversity of processing for different type of users. The implications of this scheme are unprecedented. The most important are: 1. Complete ENDF-6 nuclear Data files, in the form of the TENDL library, including covariance matrices, for many isotopes, particles, energies, reaction channels and derived quantities. All isotopic Data files are mutually consistent and are supposed to rival those of the major world libraries. 2. More exact uncertainty propagation from basic nuclear physics to applied (reactor) calculations based on a Monte Carlo approach: “Total” Monte Carlo (TMC), using random nuclear Data libraries. 3. Automatic optimization in the form of systematic feedback from integral measurements back to the basic Data. This method of work also opens a new way of approaching the analysis of nuclear applications, with consequences in both applied nuclear physics and safety of nuclear installations, and several examples are given here. This applied experience and feedback is integrated in a final step to improve the quality of the nuclear Data, to change the users vision and finally to orchestrate their integration into simulation codes.
Chris D. Muzny - One of the best experts on this subject based on the ideXlab platform.
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thermoData engine tde software implementation of the dynamic Data Evaluation concept 9 extensible thermodynamic constraints for pure compounds and new model developments
Journal of Chemical Information and Modeling, 2013Co-Authors: Vladimir Diky, Robert D. Chirico, Chris D. Muzny, Andrei F. Kazakov, Joe W. Magee, Ilmutdin M. Abdulagatov, Kenneth Kroenlein, Michael D FrenkelAbstract:ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic Data Evaluation concept, as reported in this journal. The present article describes the background and implementation for new additions in latest release of TDE. Advances are in the areas of program architecture and quality improvement for automatic property Evaluations, particularly for pure compounds. It is shown that selection of appropriate program architecture supports improvement of the quality of the on-demand property Evaluations through application of a readily extensible collection of constraints. The basis and implementation for other enhancements to TDE are described briefly. Other enhancements include the following: (1) implementation of model-validity enforcement for specific equations that can provide unphysical results if unconstrained, (2) newly refined group-contribution parameters for estimation of enthalpies of formation for pure compounds containing carbon, hydrogen, and oxygen, (3) implementation o...
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thermoData engine tde software implementation of the dynamic Data Evaluation concept 8 properties of material streams and solvent design
Journal of Chemical Information and Modeling, 2013Co-Authors: Vladimir Diky, Robert D. Chirico, Chris D. Muzny, Andrei F. Kazakov, Joe W. Magee, Ilmutdin M. Abdulagatov, Jeong W. Kang, Kenneth Kroenlein, Rafiqul Gani, Michael D FrenkelAbstract: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 st...
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thermoData engine tde software implementation of the dynamic Data Evaluation concept 7 ternary mixtures
Journal of Chemical Information and Modeling, 2012Co-Authors: Vladimir Diky, Robert D. Chirico, Chris D. Muzny, Andrei F. Kazakov, Joe W. Magee, Ilmutdin M. Abdulagatov, Jeong W. Kang, Kenneth Kroenlein, Michael D FrenkelAbstract: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 param...
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thermoData engine tde software implementation of the dynamic Data Evaluation concept 5 experiment planning and product design
Journal of Chemical Information and Modeling, 2011Co-Authors: Vladimir Diky, Robert D. Chirico, Chris D. Muzny, Andrei F. Kazakov, Joe W. Magee, Ilmutdin M. Abdulagatov, Jeong W. Kang, Kenneth Kroenlein, Michael D FrenkelAbstract:ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic Data Evaluation concept, as reported recently in this journal. In the present paper, we describe development of an algorithmic approach to assist experiment planning through assessment of the existing body of knowledge, including availability of experimental thermophysical property Data, variable ranges studied, associated uncertainties, state of prediction methods, and parameters for deployment of prediction methods and how these parameters can be obtained using targeted measurements, etc., and, indeed, how the intended measurement may address the underlying scientific or engineering problem under consideration. A second new feature described here is the application of the software capabilities for aid in the design of chemical products through identification of chemical systems possessing desired values of thermophysical properties within defined ranges of tolerance. The algorithms and their software implementation to achieve this are described. Finally, implementation of a new Data validation and weighting system is described for vapor-liquid equilibrium (VLE) Data, and directions for future enhancements are outlined.
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thermoData engine tde software implementation of the dynamic Data Evaluation concept 4 chemical reactions
Journal of Chemical Information and Modeling, 2009Co-Authors: Vladimir Diky, Robert D. Chirico, Chris D. Muzny, Andrei F. Kazakov, Michael D FrenkelAbstract:ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic Data Evaluation concept, as reported recently in this journal. This paper describes the first application of this concept to the Evaluation of thermodynamic properties for chemical reactions. Reaction properties evaluated are the enthalpies, entropies, Gibbs energies, and thermodynamic equilibrium constants. Details of key considerations in the critical Evaluation of enthalpies of formation and of standard entropies for organic compounds are discussed in relation to their application in the calculation of reaction properties. Extensions to the class structure of the program are described that allow close linkage between the derived reaction properties and the underlying pure-component properties. Derivation of pure-component enthalpies of formation and of standard entropies through the use of directly measured reaction properties (enthalpies of reaction and equilibrium constants) is described. Directions for future enhancements are outlined.
Robert D. Chirico - One of the best experts on this subject based on the ideXlab platform.
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thermoData engine tde software implementation of the dynamic Data Evaluation concept 9 extensible thermodynamic constraints for pure compounds and new model developments
Journal of Chemical Information and Modeling, 2013Co-Authors: Vladimir Diky, Robert D. Chirico, Chris D. Muzny, Andrei F. Kazakov, Joe W. Magee, Ilmutdin M. Abdulagatov, Kenneth Kroenlein, Michael D FrenkelAbstract:ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic Data Evaluation concept, as reported in this journal. The present article describes the background and implementation for new additions in latest release of TDE. Advances are in the areas of program architecture and quality improvement for automatic property Evaluations, particularly for pure compounds. It is shown that selection of appropriate program architecture supports improvement of the quality of the on-demand property Evaluations through application of a readily extensible collection of constraints. The basis and implementation for other enhancements to TDE are described briefly. Other enhancements include the following: (1) implementation of model-validity enforcement for specific equations that can provide unphysical results if unconstrained, (2) newly refined group-contribution parameters for estimation of enthalpies of formation for pure compounds containing carbon, hydrogen, and oxygen, (3) implementation o...
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thermoData engine tde software implementation of the dynamic Data Evaluation concept 8 properties of material streams and solvent design
Journal of Chemical Information and Modeling, 2013Co-Authors: Vladimir Diky, Robert D. Chirico, Chris D. Muzny, Andrei F. Kazakov, Joe W. Magee, Ilmutdin M. Abdulagatov, Jeong W. Kang, Kenneth Kroenlein, Rafiqul Gani, Michael D FrenkelAbstract: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 st...
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thermoData engine tde software implementation of the dynamic Data Evaluation concept 7 ternary mixtures
Journal of Chemical Information and Modeling, 2012Co-Authors: Vladimir Diky, Robert D. Chirico, Chris D. Muzny, Andrei F. Kazakov, Joe W. Magee, Ilmutdin M. Abdulagatov, Jeong W. Kang, Kenneth Kroenlein, Michael D FrenkelAbstract: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 param...
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thermoData engine tde software implementation of the dynamic Data Evaluation concept 5 experiment planning and product design
Journal of Chemical Information and Modeling, 2011Co-Authors: Vladimir Diky, Robert D. Chirico, Chris D. Muzny, Andrei F. Kazakov, Joe W. Magee, Ilmutdin M. Abdulagatov, Jeong W. Kang, Kenneth Kroenlein, Michael D FrenkelAbstract:ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic Data Evaluation concept, as reported recently in this journal. In the present paper, we describe development of an algorithmic approach to assist experiment planning through assessment of the existing body of knowledge, including availability of experimental thermophysical property Data, variable ranges studied, associated uncertainties, state of prediction methods, and parameters for deployment of prediction methods and how these parameters can be obtained using targeted measurements, etc., and, indeed, how the intended measurement may address the underlying scientific or engineering problem under consideration. A second new feature described here is the application of the software capabilities for aid in the design of chemical products through identification of chemical systems possessing desired values of thermophysical properties within defined ranges of tolerance. The algorithms and their software implementation to achieve this are described. Finally, implementation of a new Data validation and weighting system is described for vapor-liquid equilibrium (VLE) Data, and directions for future enhancements are outlined.
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thermoData engine tde software implementation of the dynamic Data Evaluation concept 4 chemical reactions
Journal of Chemical Information and Modeling, 2009Co-Authors: Vladimir Diky, Robert D. Chirico, Chris D. Muzny, Andrei F. Kazakov, Michael D FrenkelAbstract:ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic Data Evaluation concept, as reported recently in this journal. This paper describes the first application of this concept to the Evaluation of thermodynamic properties for chemical reactions. Reaction properties evaluated are the enthalpies, entropies, Gibbs energies, and thermodynamic equilibrium constants. Details of key considerations in the critical Evaluation of enthalpies of formation and of standard entropies for organic compounds are discussed in relation to their application in the calculation of reaction properties. Extensions to the class structure of the program are described that allow close linkage between the derived reaction properties and the underlying pure-component properties. Derivation of pure-component enthalpies of formation and of standard entropies through the use of directly measured reaction properties (enthalpies of reaction and equilibrium constants) is described. Directions for future enhancements are outlined.
