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A computation scheme to evaluate debye and tarasov equations for heat capacity computation without numerical integration

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Abstract

TheATHAS computation scheme of heat capacities of solid, linear macromolecules has been developed for an IBM-compatible microcomputer on a Lotus 1-2-3 based software. In this effort the Debye functions that can only be integrated numerically have been approximated by polynomials and logarithmic polynomials, which describe these functions to an accuracy of better than ±0.1%. Heat capacities can now be computed much faster and with greater ease.

Zusammenfassung

Für einen IBM-kompatiblen Mikrocomputer mit einer Softwarebasis Lotus 1-2-3 wurde unter der Namen ATHAS ein Rechenschema für Wärmekapazitäten von festen, linearen Makromolekülen entwickelt. In diesem Beitrag wurden die ausschlielich numerisch integrierbaren Debye-Funktionen durch Funktionen aus Polynomen und exponentiellen Polynomen genähert, die Funktionen mit einer Genauigkeit von mindestens ±0.1% wiedergeben. Wärmekapazitäten können nun somit schneller und einfacher errechnet werden.

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Authors and Affiliations

  1. Chemistry Division, Oak Ridge National Laboratory, 37831-6197, Oak Ridge, Tennessee

    R. Pan, M. Varma-Nair & B. Wunderlich

  2. Department of Chemistry, University of Tennessee, 37996-1600, Knoxville, Tennessee

    R. Pan, M. Varma-Nair & B. Wunderlich

  3. Procter and Gamble, Miami Valley Laboratories, P.O. Box 398707, 45239-8707, Cincinnati, Ohio, USA

    R. Pan

Authors
  1. R. Pan
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  2. M. Varma-Nair
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  3. B. Wunderlich
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Additional information

This research was sponsored by the Materials Division of the National Science Foundation of the U.S. Polymers Program, Grant # 8818412 and the Division of Materials Sciences, Office of Basic Energy Sciences, U.S. Department of Energy, under Contract DEAC05-840R21400 with Martin Marietta Energy Systems, Inc.

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Pan, R., Varma-Nair, M. & Wunderlich, B. A computation scheme to evaluate debye and tarasov equations for heat capacity computation without numerical integration. Journal of Thermal Analysis 36, 145–169 (1990). https://doi.org/10.1007/BF01912078

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  • DOI: https://doi.org/10.1007/BF01912078

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