Theoretical studies of the effects of anharmonicity on polymer dynamics: temperature dependence of heat capacity

B. G. Sumpter, D. W. Noid, B. Wunderlich

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Abstract

The molecular dynamics method is used to study the effects of anharmonicity on the dynamics of various polymer chains. The results show that there is a transition from a regime where the harmonic approximation to the molecular vibrations is adequate to a regime where the motion can no longer be accurately described with a harmonic approximation. The group vibrations which make up the optical branch of a dispersion curve become chaotic in this regime.

Original languageEnglish
Pages (from-to)1254-1259
Number of pages6
JournalPolymer
Volume31
Issue number7
DOIs
StatePublished - Jul 1990

Funding

We wish to acknowledge helpful discussions with Professors S. K. Gray and G. A. Pfeffer on the early stages of this work. BGS would like to acknowledge enlightening discussions with Ms Coral Getino. This research was sponsored by the Division of Materials Sciences, Office of Basic Energy Sciences, US Department of Energy, under contract DE-AC05-840R21400 with Martin Marietta Energy Systems, Inc., and the National Science Foundation, Polymers Program, Grant No. DMR-8818412.

Keywords

  • anharmonicity
  • chaos
  • heat capacity
  • polymer dynamics
  • theoretical studies

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