Molecular Dynamics Simulation of Atactic Poly(Propylene) Structural Differences between the Liquid and Glassy State
Abstract
The molecular dynamics simulation technique (canonical, isobaric ensemble) has been used to investigate the structural characteristics of a model for atactic polypropylene which was generalized from the static energy minimization model of Theodorou and Suter (Macromolecules, 18, 1467 (1985)). Relaxed structures at temperatures above and below Tg were generated by means of a sequence of heating and stress relaxation steps starting from configurations of static energy minimized RIS polymer chains. The detailed microstructure of the simulated polymer was studied by use of bond length, bond angle, and torsion angle distributions and by Voronoi tessellation of the simulation volume. Results indicated there are significant structural differences between the glass and liquid state and that these differences can be used to explain the observed changes in properties which occur at the glass transition.
Document Details
- Document Type
- Technical Report
- Publication Date
- May 29, 1989
- Accession Number
- ADA208855
Entities
People
- Ali S. Argon
- Mark F. Sylvester
- Sidney Yip
Organizations
- Massachusetts Institute of Technology