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

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

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

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

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.

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

2011 ◽  
Vol 83 (10) ◽  
pp. 1937-1969 ◽  
Author(s):  
Michael Frenkel ◽  
Robert D. Chirico ◽  
Vladimir Diky ◽  
Paul L. Brown ◽  
John H. Dymond ◽  
...  
Keyword(s):  
Thermodynamic Data ◽  
Supplementary Information ◽  
Thermochemical Property ◽  
Data Communications ◽  
Complex Equilibria ◽  
Property Data ◽  
Data Files

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.

scholarly journals Thermal and Transport Properties of Molten Chloride Salts with Polarization Effect on Microstructure

Energies ◽  
2021 ◽  
Vol 14 (3) ◽  
pp. 746
Author(s):  
Jianfeng Lu ◽  
Senfeng Yang ◽  
Gechuanqi Pan ◽  
Jing Ding ◽  
Shule Liu ◽  
...  
Keyword(s):  
Heat Capacity ◽  
Polarization Effect ◽  
Chloride Salt ◽  
Coulombic Interaction ◽  
Molten Chloride ◽  
Self Diffusion ◽  
Local Structures ◽  
Property Data ◽  
Chloride Salts ◽  
And Storage

Molten chloride salt is recognized as a promising heat transfer and storage medium in concentrating solar power in recent years, but there is a serious lack for thermal property data of molten chloride salts. In this work, local structures and thermal properties for molten chloride salt—including NaCl, MgCl2, and ZnCl2—were precisely simulated by Born–Mayer–Huggins (BMH) potential in a rigid ion model (RIM) and a polarizable ion model (PIM). Compared with experimental data, distances between cations, densities, and heat capacities of molten chloride slats calculated from PIM agree remarkably better than those from RIM. The polarization effect brings an extra contribution to screen large repulsive Coulombic interaction of cation–cation, and then it makes shorter distance between cations, larger density and lower heat capacity. For NaCl, MgCl2, and ZnCl2, PIM simulation deviations of distances between cations are respectively 3.8%, 3.7%, and 0.3%. The deviations of density and heat capacity for NaCl between PIM simulation and experiments are only 0.6% and 2.2%, and those for MgCl2 and ZnCl2 are 0.7–10.7%. As the temperature rises, the distance between cations increases and the structure turns into loose state, so the density and thermal conductivity decrease, while the ionic self-diffusion coefficient increases, which also agree well with the experimental results.

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