Journal of thermal analysis

, Volume 28, Issue 1, pp 59–85 | Cite as

Calculation of the heat capacity of linear macromolecules from theta-temperatures and group vibrations

  • S. -F. Lau
  • B. Wunderlich
Article
Received:
Revised:

Abstract

An automated computer program is presented for the calculation of heat capacity of macromolecules from skeletal vibration frequencies described by the Tarasov equation and group vibration frequencies. The heat capacities calculated for crystalline polyethylene and polytetrafluoroethylene fit well with the experimental data from our ATHAS data bank. The program will be part of the planned ATHAS Computation Center.

Keywords

Heat Capacity Polytetrafluoroethylene Vibration Frequency Automate Computer Automate Computer Program 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

Zusammenfassung

Es wird ein automatisiertes Komputerprogram zur Berechnung der Wärmekapazität von Makromolekülen aus den durch die Tarasov-Gleichung beschriebenen Gerüstschwingungsfrequenzen und Gruppenschwingungsfrequenzen angegeben. Die für Polyäthylen und Polytetrafluoräthylen berechneten Wärmekapazitäten stimmen gut mit den experimentellen Daten unserer ATHAS-Datenbank überein. Das Programm wird einen Teil des geplanten ATHAS Computation Center bilden.

Резюме

Представлена автома тизированная машинн ая программа для вычисл ения теплоемкости макромолекул на осно ве скелетных колебат ельных частот, описанных ура внением Тарасова, и групповых частот колебаний. Выч исленные теплоемкости для кри сталлических полиэтилена и полите трафторэтилена хоро шо согласуются с экспер иментальными данным и из банка данных ATXAC. Эта п рограмма будет часть ю запланированного ATXAC вы числительного центра.

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References

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Copyright information

© Wiley Heyden Ltd., Chichester and Akadémiai Kiadó, Budapest 1983

Authors and Affiliations

  • S. -F. Lau
    • 1
  • B. Wunderlich
    • 1
  1. 1.Department of ChemistryRensselaer Polytechnic InstituteTroyUSA

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