The computation of heat capacities of solid high polymers from vibrational spectra |
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| Institution: | 1. Department of Physics, University of California, Berkeley, Berkeley, CA 94720, USA;2. Naval Research Laboratory, Washington D.C., 20375, USA;3. Department of Materials Science and Engineering, University of California, Berkeley, Berkeley, CA 94720, USA |
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| Abstract: | Based on experimental data collected over the last 15 years (ATHAS data bank) a system has been developed that permits the computation of the heat capacities of solid polymeric materials. It relies on separation of the vibrational spectrum into group and skeletal vibrations. The former are known from computations fitted to IR and Raman data, the latter can be fitted to low temperature heat capacities using the Tarasov equation. Knowing the chemical structure, the parameters of the Tarasov equation may be predicted by comparison with known heat capacities of related materials. Agreement between prediction, computation and experiment is usually better than ± 5 %. |
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