Computer simulation of polypropylene/organoclay nanocomposites: characterization of atomic scale structure and prediction of binding energy
| Autor: | Radovan Toth, Sabrina Pricl, Maurizio Fermeglia, A. Coslanich, Emo Chiellini, Stanislav Miertus, Marco Ferrone |
|---|---|
| Přispěvatelé: | Toth, Radovan, Coslanich, A., Ferrone, Marco, Fermeglia, Maurizio, Pricl, Sabrina, Miertus, S., Chiellini, E. |
| Jazyk: | angličtina |
| Rok vydání: | 2004 |
| Předmět: |
Polypropylene
chemistry.chemical_classification Materials science Nanocomposite Polymers and Plastics Polypropylene/clay nanocomposites Organic Chemistry Binding energy Polymer Interaction energy Binding energie Exfoliation joint Polypropylene/clay nanocomposite chemistry.chemical_compound Binding energies Montmorillonite chemistry Chemical engineering Molecular simulations Polymer chemistry Materials Chemistry Organoclay |
| Popis: | Molecular simulation techniques are used to explore and characterize the atomic scale structure, and to predict binding energies and basal spacing of polymer/clay nanocomposites based on polypropylene (PP) and maleated polypropylene (PPMA), montmorillonite (MMT), and different alkylammonium ions (quats) as surfactants. Our evidences suggest that shorter hydrocarbonic chains are more effective in producing favorable binding energies with respect to longer ones, and the substitutions of hydrogen atoms with polar groups on the quaternary ammonium salt (quat) generally results in greater interaction between quat and both polymer and clay. Under the hypothesis, that montmorillonite platelets are uniformly dispersed in a polymer matrix, the modified polypropylene yields higher interfacial strength with clay than neat polypropylene. The use of neat PP and quats with higher molecular volume offer the higher values of the basal spacing and thus, in principle, they should be more effective in the exfoliation process. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|