Computer Simulation of the Static and Dynamic Properties of a Polymer Chain

David Ceperley, M. H. Halos, Joel L. Lebowitz

Research output: Contribution to journalArticle

Abstract

We have carried out computer simulations of the statics and dynamics of an isolated model polymer chain with excluded volume in a solvent acting as a heat bath. We find that the distribution function for the separation of a pair of beads scales as the number of beads N to the power v and that edge effects are small. The dynamical correlation functions, such as that of the end-to-end vector, scale as N2v+1 with v ≃ 0.6. The results of a dynamical lattice polymer model are shown to be consistent with the present results if one adjusts the time scales in such a way that the center of mass diffuses at the same rate in the two models. The relaxation of the stress tensor is shown to be quite similar to that of the Rouse model. Finally, it is shown that edge effects are much more pronounced in the diffusive motion of the individual beads, there being a skin comprising about 30% of the total polymer, where bead motion is relatively quicker.

Original languageEnglish (US)
Pages (from-to)1472-1479
Number of pages8
JournalMacromolecules
Volume14
Issue number5
DOIs
StatePublished - Sep 1981
Externally publishedYes

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Polymers
Computer simulation
Distribution functions
Tensors
Skin

ASJC Scopus subject areas

  • Organic Chemistry
  • Polymers and Plastics
  • Inorganic Chemistry
  • Materials Chemistry

Cite this

Computer Simulation of the Static and Dynamic Properties of a Polymer Chain. / Ceperley, David; Halos, M. H.; Lebowitz, Joel L.

In: Macromolecules, Vol. 14, No. 5, 09.1981, p. 1472-1479.

Research output: Contribution to journalArticle

Ceperley, David ; Halos, M. H. ; Lebowitz, Joel L. / Computer Simulation of the Static and Dynamic Properties of a Polymer Chain. In: Macromolecules. 1981 ; Vol. 14, No. 5. pp. 1472-1479.
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