Additive single atom values for thermodynamics IV: Formula volume, enthalpy, absolute entropy and heat capacity for ionic solids - Hydrate and anhydrate data

Atom Sums are optimized additive values for the chemical elements which may be used to predict thermochemical values of inorganic solids. Since they are based on the elements of the Periodic Table they are a complete set of parameters, subject only to the availability of reference thermochemical data. In the present publication, optimized data is presented for ambient formula unit volumes, enthalpies, entropies and heat capacities for both inorganic hydrates and anhydrates. These data complement previously published Atom Sum parameters for formation reaction entropies and for formation reaction Gibbs energies as well as complementing earlier data for undifferentiated inorganic solids. Additive Atomic Sum thermochemical values of the chemical elements for inorganic solids provide an essentially complete set of parameters by which to predict as a first approximation the corresponding property of any inorganic solid. Such parameters are here provided for formula unit volumes, enthalpies, entropies and heat capacities of inorganic hydrates and of anhydrates.

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Publication Details

Journal
Chemical Thermodynamics and Thermal Analysis
Published
2024-09-19
DOI
https://doi.org/10.1016/j.ctta.2024.100145
Citations
1
Primary Topic
Machine Learning in Materials Science
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article
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0.12
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article

Additive single atom values for thermodynamics IV: Formula volume, enthalpy, absolute entropy and heat capacity for ionic solids - Hydrate and anhydrate data

Leslie Glasser
1 citations
Chemical Thermodynamics and Thermal Analysis
Machine Learning in Materials Science
0.12
article

Additive single atom values for thermodynamics IV: Formula volume, enthalpy, absolute entropy and heat capacity for ionic solids - Hydrate and anhydrate data

Leslie Glasser
article en
1 citations

Abstract

Atom Sums are optimized additive values for the chemical elements which may be used to predict thermochemical values of inorganic solids. Since they are based on the elements of the Periodic Table they are a complete set of parameters, subject only to the availability of reference thermochemical data. In the present publication, optimized data is presented for ambient formula unit volumes, enthalpies, entropies and heat capacities for both inorganic hydrates and anhydrates. These data complement previously published Atom Sum parameters for formation reaction entropies and for formation reaction Gibbs energies as well as complementing earlier data for undifferentiated inorganic solids. Additive Atomic Sum thermochemical values of the chemical elements for inorganic solids provide an essentially complete set of parameters by which to predict as a first approximation the corresponding property of any inorganic solid. Such parameters are here provided for formula unit volumes, enthalpies, entropies and heat capacities of inorganic hydrates and of anhydrates.

Chemical Thermodynamics and Thermal AnalysisVol. 16
Curtin University (AU)
Affordable and clean energy
Openalex Percentile: Top 60%
Machine Learning in Materials Science
0.12
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Additive single atom values for thermodynamics IV: Formula volume, enthalpy, absolute entropy and heat capacity for ionic solids - Hydrate and anhydrate data — Leslie Glasser · Chemical Thermodynamics and Thermal Analysis (2024) | TGRS Research Map | TGRS