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Computation of Heat Capacities of Solids Using a General Tarasov Equation

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Abstract

The general Tarasov function is fitted to the skeletal heat capacities of materials with widely different crystal structures. Examples are chosen from flexible macromolecules (polyethylene, polypropylene, poly(ethylene terephthalate), selenium, rigid macromolecules (diamond and graphite), and a small molecule (fullerene, C60). A new optimization approach using the MathematicaTM software is developed. It results in one-, two-, and three-dimensional Debye temperatures, Θ1, Θ2 and Θ3 the fitting parameters of the Tarasov function. In addition to the Tarasov function, the evaluation of the heat capacities makes use of approximate group-vibrational spectra. The results support the earlier assumption that Θ2=Θ3 for simple, solid, linear macromolecules. In more complicated bonding situations, Θ1, Θ2 and Θ3 are used as averaging fitting parameters. This general approach provides an improvement in the quantitative thermal analyses of polymers and other substances included in the ATHAS Data Bank. Sufficient programming information is provided to enable anyone the computation with a copy of the popular MathematicaTM software. The programming file is also downloadable from the WWW.

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Authors and Affiliations

  1. Department of Chemistry, The University of Tennessee, Knoxville, TN, 37996-1600 and

    M. Pyda & B. Wunderlich

  2. Chemical and Analytical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, TN, 37831-6197

    M. Pyda & B. Wunderlich

  3. Department of Physics and Astronomy, The University of Tennessee, Knoxville, TN, 37996-1200 and

    M. Bartkowiak

  4. Solid State Div., Oak Ridge National Laboratory, Oak Ridge, TN, 37831-6030, USA

    M. Bartkowiak

Authors
  1. M. Pyda
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  2. M. Bartkowiak
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  3. B. Wunderlich
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Pyda, M., Bartkowiak, M. & Wunderlich, B. Computation of Heat Capacities of Solids Using a General Tarasov Equation. Journal of Thermal Analysis and Calorimetry 52, 631–656 (1998). https://doi.org/10.1023/A:1010188110516

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