Simulation of Large Deformation in Glassy Atactic Polypropylene
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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.
- Organic Chemistry