Multiscale Computer Simulation Studies of Water-Based Montmorillonite/Poly(ethylene oxide) Nanocomposites
| Autor: | Paola Posocco, DJ Voorn, Maurizio Fermeglia, Jan-Willem Handgraaf, Radovan Toth, Sabrina Pricl, Johannes G. E. M. Fraaije |
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| Rok vydání: | 2009 |
| Předmět: |
chemistry.chemical_classification
Mesoscopic physics Nanocomposite Polymers and Plastics Organic Chemistry Dissipative particle dynamics Oxide Mineralogy Interaction energy Polymer Inorganic Chemistry Molecular dynamics chemistry.chemical_compound Montmorillonite Chemical engineering chemistry Materials Chemistry |
| Zdroj: | Macromolecules. 42:8260-8270 |
| ISSN: | 1520-5835 0024-9297 |
| DOI: | 10.1021/ma901584w |
| Popis: | This work presents a multiscale computational approach to probe the behavior of polymer/clay nanocomposites based on poly(ethylene oxide) (PEO)/montmorillonite (MMT) as obtained from water intercalation. In details, our modeling recipe is based on four sequential steps: (a) atomistic molecular dynamics simulations to derive interaction energy values among all system components; (b) mapping of these values onto mesoscale dissipative particle dynamics parameters; (c) mesoscopic simulations to determine system density distributions and morphologies (i.e., intercalated vs exfoliated); (d) simulations at finite-element levels to calculate the relative macroscopic properties. The entire computational procedure has been applied to four PEO/MMT systems with PEO chains of different molecular weight (750, 1100, 2000, and 5000), and thermal and electrical characteristics were predicted in excellent agreement with the available experimental data. Importantly, our methodology constitutes a truly integrated multiscale ... |
| Databáze: | OpenAIRE |
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