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Amorphous/crystalline (A/C) thermodynamic “rules of thumb”: estimating standard thermodynamic data for amorphous materials using standard data for their crystalline counterparts
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Holland, Diane and Brooke Jenkins, H. Donald (2012) Amorphous/crystalline (A/C) thermodynamic “rules of thumb”: estimating standard thermodynamic data for amorphous materials using standard data for their crystalline counterparts. Inorganic Chemistry, Volume 51 (Number 9). pp. 5368-5376. doi:10.1021/ic300346t ISSN 0020-1669.
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Official URL: http://dx.doi.org/10.1021/ic300346t
Abstract
Standard thermochemical data (in the form of ΔfH° and ΔfG°) are available for crystalline (c) materials but rarely for their corresponding amorphous (a) counterparts. This paper establishes correlations between the sets of data for the two material forms (where known), which can then be used as a guideline for estimation of missing data. Accordingly, ΔfH°(a)/kJ mol–1 ≈ 0.993ΔfH°(c)/kJ mol–1 + 12.52 (R2 = 0.9999; n = 50) and ΔfG°/kJ mol–1 ≈ 0.988ΔfH°(c)/kJ mol–1 + 0.70 (R2 = 0.9999; n = 10). Much more tentatively, we propose that S°298(c)/J K–1 mol–1 ≈ 1.084S°298(c)/J K–1 mol–1 + 6.54 (R2 = 0.9873; n = 11). An amorphous hydrate enthalpic version of the Difference Rule is also proposed (and tested) in the form [ΔfH°(MpXq·nH2O,a) – ΔfH°(MpXq,a)]/kJ mol–1 ≈ ΘHfn ≈ −302.0n, where MpXq·nH2O represents an amorphous hydrate and MpXq the corresponding amorphous anhydrous parent salt.
Item Type: | Journal Article | ||||
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Divisions: | Faculty of Science, Engineering and Medicine > Science > Chemistry Faculty of Science, Engineering and Medicine > Science > Physics |
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Journal or Publication Title: | Inorganic Chemistry | ||||
Publisher: | American Chemical Society | ||||
ISSN: | 0020-1669 | ||||
Official Date: | 2012 | ||||
Dates: |
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Volume: | Volume 51 | ||||
Number: | Number 9 | ||||
Page Range: | pp. 5368-5376 | ||||
DOI: | 10.1021/ic300346t | ||||
Status: | Peer Reviewed | ||||
Publication Status: | Published | ||||
Access rights to Published version: | Restricted or Subscription Access |
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