Scocchi, Giulio and Posocco, Paola and Fermeglia, Maurizio and Pricl, Sabrina (2007) Polymer-clay nanocomposites: a multiscale molecular modeling approach. The Journal of Physical Chemistry B, 111 (9). pp. 2143-2151. ISSN 1520-6106
Full text not available from this repository.Abstract
A hierarchical procedure bridging the gap between atomistic and mesoscopic simulation for polymer−clay nanocomposite (PCN) design is presented. The dissipative particle dynamics (DPD) is adopted as the mesoscopic simulation technique, and the interaction parameters of the mesoscopic model are estimated by mapping the corresponding energy values obtained from atomistic molecular dynamics (MD) simulations. The predicted structure of the nylon 6 PCN system considered is in excellent agreement with previous experimental and atomistic simulation results.
| Item Type: | Scientific journal article, Newspaper article or Magazine article |
|---|---|
| Subjects: | Physical sciences > Materials science |
| Depositing User: | Giulio Scocchi |
| Date Deposited: | 02 Feb 2015 07:22 |
| Last Modified: | 07 Jul 2016 06:38 |
| URI: | http://repository.supsi.ch/id/eprint/5931 |
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