Thermal analysis via molecular dynamics simulation

S. N. Kreitmeier, G. L. Liang, D. W. Noid, B. G. Sumpter

Research output: Contribution to journalArticlepeer-review

11 Scopus citations

Abstract

Thermal analysis by classical molecular dynamics simulations is discussed on hand of heat capacity of crystals of 9600 atoms. The differences between quantum mechanical and classical mechanical calculations are shown. Anharmonicity is proven to be an important factor. Finally, it is found that defects contribute to an increase in heat capacity before melting. The energy of conformational gauche defects within the crystal is only about 10% due to internal rotation. The other energy must be generated by cooperative strain. The conclusion is that the next generation of faster computers may permit wider use of molecular dynamics simulations in support of the interpretation of thermal analysis.

Original languageEnglish
Pages (from-to)853-869
Number of pages17
JournalJournal of Thermal Analysis
Volume46
Issue number3-4
DOIs
StatePublished - 1996

Keywords

  • Anharmonicity
  • Computer simulations
  • Crystal
  • Gauche defects
  • Heat capacity
  • Molecular dynamics
  • Paraffin
  • Polyethylene
  • Thermal analysis

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