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Thermodynamic Difference Rules: A Prescription for Their Application and Usage to Approximate Thermodynamic Data
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    Thermodynamic Difference Rules: A Prescription for Their Application and Usage to Approximate Thermodynamic Data
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    Department of Chemistry, University of Warwick, Coventry, West Midlands CV4 7AL, United Kingdom, and Nanochemistry Research Institute, Department of Chemistry, Curtin University of Technology, Perth 6845, Western Australia
    †Part of the “Sir John S. Rowlinson Festschrift”.
    * Corresponding authors. H. D. B. Jenkins. E-mail: [email protected]. Telephone: +44 2476-523-265 or +44 2476-466-747. Fax: + 44 2476-524-112 or +44 2476-466-747. L. Glasser. E-mail: [email protected]. Telephone: + 61 8 9266-3126. Fax: + 61 8 9266-4699.
    ‡University of Warwick.
    §Curtin University of Technology.
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    Journal of Chemical & Engineering Data

    Cite this: J. Chem. Eng. Data 2010, 55, 10, 4231–4238
    Click to copy citationCitation copied!
    https://doi.org/10.1021/je100383t
    Published June 14, 2010
    Copyright © 2010 American Chemical Society

    Abstract

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    Thermodynamic data are required for an understanding of the behavior of materials but are often lacking (or even unreliable) for a variety of reasons such as synthetic problems, purity issues, failure to correctly identify hydrolysis products, instability of the material, etc. Thus, it is necessary to develop procedures for the estimation of that data. The Thermodynamic Difference Rules (TDR) are additive approximations by which the properties of materials are estimated by reference to those of related materials. These rules appear in the form of the reliable Hydrate Difference Rule (HDR), based on the well-established properties of the large number of known hydrates, and the somewhat less certain Solvate Difference Rule (SDR). These rules are briefly surveyed and their application carefully delineated by a scheme and demonstrated by a number of calculated examples.

    Copyright © 2010 American Chemical Society

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    Supporting Information

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    Excel spreadsheets (“Solver Example.xlsx” for Excel 2007 and “Solver Example.xls” for earlier versions) demonstrate the use of Excel Solver to optimize a set of additive contributions to a thermodynamic quantity as compared with a reference set. This material is available free of charge via the Internet at http://pubs.acs.org.

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    Cited By

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    This article is cited by 32 publications.

    1. Steven Kiyabu, Jeffrey S. Lowe, Alauddin Ahmed, Donald J. Siegel. Computational Screening of Hydration Reactions for Thermal Energy Storage: New Materials and Design Rules. Chemistry of Materials 2018, 30 (6) , 2006-2017. https://doi.org/10.1021/acs.chemmater.7b05230
    2. Leslie Glasser . Systematic Thermodynamics of Layered Perovskites: Ruddlesden–Popper Phases. Inorganic Chemistry 2017, 56 (15) , 8920-8925. https://doi.org/10.1021/acs.inorgchem.7b00884
    3. Leslie Glasser . Thermodynamics of Inorganic Hydration and of Humidity Control, with an Extensive Database of Salt Hydrate Pairs. Journal of Chemical & Engineering Data 2014, 59 (2) , 526-530. https://doi.org/10.1021/je401077x
    4. Leslie Glasser . Single-Ion Values for Ionic Solids of Both Formation Enthalpies, ΔfH(298)ion, and Gibbs Formation Energies, ΔfG(298)ion. Inorganic Chemistry 2013, 52 (2) , 992-998. https://doi.org/10.1021/ic3022479
    5. Leslie Glasser , H. Donald Brooke Jenkins . Single-Ion Heat Capacities, Cp(298)ion, of Solids: with a Novel Route to Heat-Capacity Estimation of Complex Anions. Inorganic Chemistry 2012, 51 (11) , 6360-6366. https://doi.org/10.1021/ic300591f
    6. Leslie Glasser and H. Donald Brooke Jenkins . Ambient Isobaric Heat Capacities, Cp,m, for Ionic Solids and Liquids: An Application of Volume-Based Thermodynamics (VBT). Inorganic Chemistry 2011, 50 (17) , 8565-8569. https://doi.org/10.1021/ic201093p
    7. Leslie Glasser . Thermodynamics of Condensed Phases: Formula Unit Volume, Vm, and the Determination of the Number of Formula Units, Z, in a Crystallographic Unit Cell. Journal of Chemical Education 2011, 88 (5) , 581-585. https://doi.org/10.1021/ed900046k
    8. Leslie Glasser and H. Donald Brooke Jenkins . Volume-Based Thermodynamics: A Prescription for Its Application and Usage in Approximation and Prediction of Thermodynamic Data. Journal of Chemical & Engineering Data 2011, 56 (4) , 874-880. https://doi.org/10.1021/je100683u
    9. Hanno Muire, Johan H. Zietsman, Frederick J.W.J. Labuschagné. Thermochemical models and data of layered double hydroxides, a review. Chemical Thermodynamics and Thermal Analysis 2023, 12 , 100120. https://doi.org/10.1016/j.ctta.2023.100120
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    11. Harry Donald Brooke Jenkins. The thermodynamic difference rule for Gibbs energy of formation values for hydrates and their parents and applying at temperatures over the range: 298.15 ≤ T/K ≤ 900. The Journal of Chemical Thermodynamics 2020, 150 , 106209. https://doi.org/10.1016/j.jct.2020.106209
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    14. H. Donald Brooke Jenkins. The Thermodynamic Difference Rule (TDR) for non-aqueous solvates. Part 1. Review of methodology, investigation and prediction of thermodynamic data for sulfur dioxide solvates, MpXq.nSO2, routes to expand the database and forecast of future science and technology. The Journal of Chemical Thermodynamics 2019, 135 , 278-286. https://doi.org/10.1016/j.jct.2019.03.013
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    16. Maja Ponikvar-Svet, Diana N. Zeiger, Joel F. Liebman. Interplay of thermochemistry and Structural Chemistry, the journal (volume 28, 2017, issues 5–6), and the discipline. Structural Chemistry 2019, 30 (3) , 1095-1104. https://doi.org/10.1007/s11224-018-1217-y
    17. S. Afflerbach, R. Trettin. A systematic screening approach for new materials for thermochemical energy storage and conversion based on the Strunz mineral classification system. Thermochimica Acta 2019, 674 , 82-94. https://doi.org/10.1016/j.tca.2019.02.010
    18. Yizhak Marcus, Harry Donald Brooke Jenkins. Standard absolute entropy, S298o, of salt hydrates from volumes and hydrate numbers and the thermodynamic difference rule. Chemical Physics Letters 2018, 708 , 106-108. https://doi.org/10.1016/j.cplett.2018.08.008
    19. Harry Donald Brooke Jenkins. A simplification of gas clathrate hydrate thermochemistry using the Thermodynamic Difference Rule (TDR). Part 4. Further extension of the TDR to temperatures other than 298 K and validation of the similarity found between inorganic hydrate and clathrate hydrate TDR equations. The Journal of Chemical Thermodynamics 2018, 119 , 13-19. https://doi.org/10.1016/j.jct.2017.12.004
    20. Harry Donald Brooke Jenkins. A simplification of gas clathrate hydrate thermochemistry using the Thermodynamic Difference Rule (TDR). Part 3. Heat capacity prediction as compared with experimental C values – Towards further validation of the TDR approach. The Journal of Chemical Thermodynamics 2018, 118 , 16-20. https://doi.org/10.1016/j.jct.2017.10.008
    21. Harry Donald Brooke Jenkins. A simplification of gas clathrate hydrate thermochemistry using the Thermodynamic Difference Rule (TDR). Part 1. Generation of particularly simple forms for standard thermodynamic parameters for specific hydrates. The Journal of Chemical Thermodynamics 2018, 117 , 236-241. https://doi.org/10.1016/j.jct.2017.09.017
    22. Harry Donald Brooke Jenkins. A simplification of gas clathrate hydrate thermochemistry using the Thermodynamic Difference Rule (TDR). Part 2. General Hydrates. The Journal of Chemical Thermodynamics 2018, 117 , 242-247. https://doi.org/10.1016/j.jct.2017.09.018
    23. Kun Wang, Patrice Chartrand. A thermodynamic description for water, hydrogen fluoride and hydrogen dissolutions in cryolite-base molten salts. Physical Chemistry Chemical Physics 2018, 20 (25) , 17324-17341. https://doi.org/10.1039/C8CP02678E
    24. Harry Donald Brooke Jenkins, Catherine E. Housecroft. The thermodynamics of uranium salts and their hydrates – Estimating thermodynamic properties for nuclear and other actinoid materials using the Thermodynamic Difference Rule (TDR). The Journal of Chemical Thermodynamics 2017, 114 , 116-121. https://doi.org/10.1016/j.jct.2017.03.023
    25. Catherine E. Housecroft, H. Donald Brooke Jenkins. Absolute ion hydration enthalpies and the role of volume within hydration thermodynamics. RSC Advances 2017, 7 (45) , 27881-27894. https://doi.org/10.1039/C6RA25804B
    26. H. Donald Brooke Jenkins, Diane Holland, Ángel Vegas. Thermodynamic data for crystalline arsenic and phosphorus compounds M2O5·nH2O re-examined using the Thermodynamic Difference Rules. Thermochimica Acta 2016, 633 , 24-30. https://doi.org/10.1016/j.tca.2016.03.022
    27. Leslie Glasser, H. Donald Brooke Jenkins. Predictive thermodynamics for ionic solids and liquids. Physical Chemistry Chemical Physics 2016, 18 (31) , 21226-21240. https://doi.org/10.1039/C6CP00235H
    28. K. Posern, K. Linnow, M. Niermann, Ch. Kaps, M. Steiger. Thermochemical investigation of the water uptake behavior of MgSO4 hydrates in host materials with different pore size. Thermochimica Acta 2015, 611 , 1-9. https://doi.org/10.1016/j.tca.2015.04.031
    29. Diane Holland, H. Donald Brooke Jenkins. An assessment of the Thermodynamic Difference Rule for mixed inorganic oxides and comments on the enthalpies of formation of phosphates. Thermochimica Acta 2015, 601 , 63-67. https://doi.org/10.1016/j.tca.2014.11.026
    30. Leslie Glasser. Thermodynamic consistencies and anomalies among end-member lanthanoid garnets. The Journal of Chemical Thermodynamics 2014, 78 , 93-98. https://doi.org/10.1016/j.jct.2014.06.013
    31. Leslie Glasser. Thermodynamic estimation: Ionic materials. Journal of Solid State Chemistry 2013, 206 , 139-144. https://doi.org/10.1016/j.jssc.2013.08.008
    32. Leslie Glasser. Volume-based thermoelasticity: Thermal expansion coefficients and the Grüneisen ratio. Journal of Physics and Chemistry of Solids 2012, 73 (1) , 139-141. https://doi.org/10.1016/j.jpcs.2011.10.008

    Journal of Chemical & Engineering Data

    Cite this: J. Chem. Eng. Data 2010, 55, 10, 4231–4238
    Click to copy citationCitation copied!
    https://doi.org/10.1021/je100383t
    Published June 14, 2010
    Copyright © 2010 American Chemical Society

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