ThermoMLAn XML-Based Approach for Storage and Exchange of Experimental and Critically Evaluated Thermophysical and Thermochemical Property Data. 1. Experimental Data

2003 ◽  
Vol 48 (1) ◽  
pp. 2-13 ◽  
Author(s):  
Michael Frenkel ◽  
Robert D. Chirico ◽  
Vladimir V. Diky ◽  
Qian Dong ◽  
Svetlana Frenkel ◽  
...  
Keyword(s):  
Experimental Data ◽  
Thermochemical Property ◽  
Property Data

scholarly journals XML-based IUPAC standard for experimental, predicted, and critically evaluated thermodynamic property data storage and capture (ThermoML) (IUPAC Recommendations 2006)

2006 ◽  
Vol 78 (3) ◽  
pp. 541-612 ◽  
Author(s):  
Michael Frenkel ◽  
Robert D. Chiroco ◽  
Vladimir Diky ◽  
Qian Dong ◽  
Kenneth N. Marsh ◽  
...  
Keyword(s):  
Data Storage ◽  
Chemical Reactions ◽  
Data Communication ◽  
Thermochemical Property ◽  
Uncertainty In Measurement ◽  
Communication Processes ◽  
Property Data ◽  
Extensible Markup ◽  
Pure Compounds ◽  
Expression Of Uncertainty

ThermoML is an Extensible Markup Language (XML)-based new IUPAC standard for storage and exchange of experimental, predicted, and critically evaluated thermophysical and thermochemical property data. The basic principles, scope, and description of all structural elements of ThermoML are discussed. ThermoML covers essentially all thermodynamic and transport property data (more than 120 properties) for pure compounds, multicomponent mixtures, and chemical reactions (including change-of-state and equilibrium reactions). Representations of all quantities related to the expression of uncertainty in ThermoML conform to the Guide to the Expression of Uncertainty in Measurement (GUM). The ThermoMLEquation schema for representation of fitted equations with ThermoML is also described and provided as supporting information together with specific formulations for several equations commonly used in the representation of thermodynamic and thermophysical properties. The role of ThermoML in global data communication processes is discussed. The text of a variety of data files (use cases) illustrating the ThermoML format for pure compounds, mixtures, and chemical reactions, as well as the complete ThermoML schema text, are provided as supporting information.

ThermoMLAn XML-Based Approach for Storage and Exchange of Experimental and Critically Evaluated Thermophysical and Thermochemical Property Data. 2. Uncertainties

2003 ◽  
Vol 48 (5) ◽  
pp. 1344-1359 ◽  
Author(s):  
Robert D. Chirico ◽  
Michael Frenkel ◽  
Vladimir V. Diky ◽  
Kenneth N. Marsh ◽  
Randolph C. Wilhoit
Keyword(s):  
Thermochemical Property ◽  
Property Data

scholarly journals First-principles and CALPHAD-type study of the Ir-Mo and Ir-W systems

2020 ◽  
Vol 56 (1) ◽  
pp. 109-118 ◽  
Author(s):  
Y.-Y. Huang ◽  
B. Wu ◽  
F. Li ◽  
L.-L. Chen ◽  
Z.-X. Deng ◽  
...  
Keyword(s):  
Experimental Data ◽  
Thermodynamic Properties ◽  
Thermodynamic Property ◽  
Phase Equilibria ◽  
First Principles ◽  
Critical Evaluation ◽  
Intermetallic Phases ◽  
First Principles Calculations ◽  
Property Data ◽  
Self Consistent

This study presents the thermodynamic modeling of the Ir-Mo and Ir-W systems by means of the CALPHAD (CALculation of PHAse Diagrams) approach supported with the first-principles calculations. A critical evaluation of the phase equilibria and the thermodynamic property data in literature was conducted for both systems. Due to the lack of experimental data, the first-principles calculations were applied to obtain the enthalpies of the solid and intermetallic phases. The thermodynamic parameters were assessed using the PARROT module of Thermo-Calc. A set of self-consistent parameters for the Ir-Mo and Ir-W systems was obtained after the optimization. Satisfactory agreement between the calculated results and the experimental data, including phase equilibria and thermodynamic properties was achieved.

ThermoML†—An XML-Based Approach for Storage and Exchange of Experimental and Critically Evaluated Thermophysical and Thermochemical Property Data. 4. Biomaterials

2010 ◽  
Vol 55 (4) ◽  
pp. 1564-1572 ◽  
Author(s):  
Robert D. Chirico ◽  
Michael Frenkel ◽  
Vladimir Diky ◽  
Robert N. Goldberg ◽  
Heiko Heerklotz ◽  
...  
Keyword(s):  
Thermochemical Property ◽  
Property Data

Global communications and expert systems in thermodynamics: Connecting property measurement and chemical process design

2005 ◽  
Vol 77 (8) ◽  
pp. 1349-1367 ◽  
Author(s):  
Michael Frenkel
Keyword(s):  
Experimental Data ◽  
Data Storage ◽  
Thermodynamic Data ◽  
Data Evaluation ◽  
Thermochemical Property ◽  
Dynamic Data ◽  
Data Infrastructure ◽  
Software Products ◽  
Pure Compounds ◽  
Global Communications

Unprecedented growth in the number of custom-designed software tools for engineering applications has created an interoperability problem between the formats and structures of thermodynamic data files and required input/output structures designed for application software products. Various approaches for standardization of thermophysical and thermochemical property data storage and exchange are analyzed in this paper. Emphasis is made on the development of the XML-based IUPAC standard for thermodynamic data communications: ThermoML. A new process for global data submission and dissemination in the field of thermodynamics based on ThermoML and Guided Data Capture software is described. Establishment of the global submission and dissemination process for thermodynamic data lays the foundation for implementation of the new concept of dynamic data evaluation formulated at NIST/TRC, which requires the development of large electronic databases capable of storing essentially all “raw” experimental data known to date with detailed descriptions of relevant metadata and uncertainties. The combination of these databases with expert software designed primarily to generate recommended data based on available “raw” experimental data and their uncertainties leads to the possibility of producing data compilations automatically “to order”, forming a dynamic data infrastructure. Implementation of the dynamic data evaluation concept for pure compounds in the new NIST/TRC ThermoData Engine software is discussed.

Entall - Thermodynamic Database of Alloys

2013 ◽  
Vol 58 (4) ◽  
pp. 1147-1148 ◽  
Author(s):  
A. Dębski
Keyword(s):  
Experimental Data ◽  
Thermodynamic Property ◽  
Enthalpy Of Formation ◽  
Thermodynamic Functions ◽  
Intermetallic Phases ◽  
Metal Alloy ◽  
Thermodynamic Database ◽  
Property Data ◽  
The Enthalpy Of Formation ◽  
Alloy Systems

Abstract Li-Si, Ag-Ca, B-Li, Ca-Li and Al-Li belong to the group of application alloys. The Entall database includes experimental data on the enthalpy of formation of the intermetallic phases belonging to the mentioned systems, as well as software for the calculation of other thermodynamic functions. The presented Entall database is the first proposal of a thermodynamic property data, which will be gradually extended by new metal alloy systems. It is a free database, available at www.entall.imim.pl.

ThermoML: an XML-Based Approach for Storage and Exchange of Experimental and Critically Evaluated Thermophysical and Thermochemical Property Data. 5. Speciation and Complex Equilibria

2011 ◽  
Vol 56 (2) ◽  
pp. 307-316 ◽  
Author(s):  
Michael Frenkel ◽  
Vladimir Diky ◽  
Robert D. Chirico ◽  
Robert N. Goldberg ◽  
Heiko Heerklotz ◽  
...  
Keyword(s):  
Thermochemical Property ◽  
Complex Equilibria ◽  
Property Data

Windows-Based Guided Data Capture Software for Mass-Scale Thermophysical and Thermochemical Property Data Collection

2002 ◽  
Vol 43 (1) ◽  
pp. 15-24 ◽  
Author(s):  
Vladimir V. Diky ◽  
Robert D. Chirico ◽  
Randolph C. Wilhoit ◽  
Qian Dong ◽  
Michael Frenkel
Keyword(s):  
Data Collection ◽  
Mass Scale ◽  
Data Capture ◽  
Thermochemical Property ◽  
Property Data

scholarly journals Good reporting practice for thermophysical and thermochemical property measurements (IUPAC Technical Report)

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Ala Bazyleva ◽  
Jens Abildskov ◽  
Andrzej Anderko ◽  
Olivier Baudouin ◽  
Yury Chernyak ◽  
...  
Keyword(s):  
Information Transfer ◽  
Chemical Compounds ◽  
Thermochemical Property ◽  
Research Practice ◽  
Reporting Practice ◽  
Property Data ◽  
Technical Report ◽  
Measured Property ◽  
Good Research Practice ◽  
Good Research

Abstract Scientific projects frequently involve measurements of thermophysical, thermochemical, and other related properties of chemical compounds and materials. These measured property data have significant potential value for the scientific community, but incomplete and inaccurate reporting often hampers their utilization. The present IUPAC Technical Report summarizes the needs of chemical engineers and researchers as consumers of these data and shows how publishing practices can improve information transfer. In the Report, general principles of Good Reporting Practice are developed together with examples illustrating typical cases of reporting issues. Adoption of these principles will improve the quality, reproducibility, and usefulness of experimental data, bring a better level of consistency to results, and increase the efficiency and impact of research. Closely related to Good Reporting Practice, basic elements of Good Research Practice are also introduced with a goal to reduce the number of ambiguities and unresolved problems within the thermophysical property data domain.

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