Abstract
Solubility of propene monomer in isotactic polypropylene (i-PP) and syndiotactic polypropylene (s-PP) is investigated using Gibbs ensemble MC simulation. Tacticity was found to influence the solubility with propene having higher solubility in i-PP. The higher solubility is explained by the more favorable interaction of the propene molecules with i-PP. By analyzing the pair correlation functions of propene with PP it was found that propene favors being in the neighborhood of the PP side methyl groups. In addition, it was found that the propene two end segments orient themselves so that they can be in the proximity of the side methyls. This study provides insight into the effect of tacticity and molecular architecture on solubility in polymers.
| Original language | English |
|---|---|
| Pages (from-to) | 6383-6389 |
| Number of pages | 7 |
| Journal | Polymer |
| Volume | 45 |
| Issue number | 18 |
| DOIs | |
| State | Published - 19 Aug 2004 |
Bibliographical note
Funding Information:The author acknowledges the support provided by KFUPM.
Keywords
- Gibbs ensemble
- Polypropylene
- Simulation
ASJC Scopus subject areas
- Organic Chemistry
- Polymers and Plastics
- Materials Chemistry