Simulation of Large Deformation in Glassy Atactic Polypropylene

Abstract

A static, atomistic model has been used to study the stress-strain behavior of glassy, atactic polypropylene well beyond the yield point. The polymer is modelled as a single chain of carbon atoms with pendant hydrogen atoms and methyl groups, packed using a periodic parallelepiped continuation condition (initially an 18.5 angstrom cube) at a potential energy minimum. Deformation is simulated by imposing small strain steps on the periodic box, minimizing the system energy at the end of each step, which causes the polymer to seek a new conformation. Molecular movement can occur only by rotation around the skeletal C-C bonds; all bond lengths and angles are fixed.

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Document Details

Document Type
Technical Report
Publication Date
May 31, 1991
Accession Number
ADA237223

Entities

People

  • Ali S. Argon
  • Peter H. Mott
  • Ulrich W. Suter

Organizations

  • Massachusetts Institute of Technology

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Collapse
  • Elements
  • Engineering
  • Massachusetts
  • Materials
  • Materials Science
  • Mechanical Engineering
  • Polymers
  • Polypropylene
  • Potential Energy
  • Relative Motion
  • Reversible
  • Simulations
  • Strain Rate
  • Stress Strain Relations
  • Stresses
  • Yield Strength

Fields of Study

  • Chemistry

Readers

  • Mechanical Engineering/Mechanics of Materials.
  • Nanocomposite Materials Science
  • Organic Chemistry