MULTISCALE MODELING OF POLYMER/CLAY NANOCOMPOSITES
| Autor: | Simão Pedro Pereira, Radovan Toth, Daniel Nieto, Paola Posocco, Sabrina Pricl, Maurizio Fermeglia, Giulio Scocchi |
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| Přispěvatelé: | Pereira, S. P., Scocchi, Giulio, Toth, Radovan, Posocco, Paola, Nieto, D. R., Pricl, Sabrina, Fermeglia, Maurizio |
| Rok vydání: | 2011 |
| Předmět: |
Materials science
Polymer nanocomposite Context (language use) 02 engineering and technology engineering.material 010402 general chemistry 01 natural sciences Nanocomposites Nanotechnology computer multiscale modeling Nanocomposites Polymer clay Molecular dynamics Nanotechnology Composite material chemistry.chemical_classification Nanocomposite nanocomposite Polymer 021001 nanoscience & nanotechnology multiscale modeling Multiscale modeling Finite element method 0104 chemical sciences Computer Science Applications chemistry Modeling and Simulation engineering 0210 nano-technology computer multiscale modeling |
| Zdroj: | Journal of Multiscale Modelling. :151-176 |
| ISSN: | 1756-9745 1756-9737 |
| DOI: | 10.1142/s1756973711000467 |
| Popis: | Multiscale molecular modeling (M3) is applied in many fields of material science, but it is particularly important in the polymer science, due to the wide range of phenomena occurring at different scales which influence the ultimate properties of the materials. In this context, M3 plays a crucial role in the design of new materials whose properties are infiuenced by the structure at nanoscale. In this work we present the application of a multiscale molecular modeling procedure to characterize polymer/clay nanocomposites obtained with full/partial dispersion of nanofillers in a polymer. This approach relies on a step-by step message-passing technique from atomistic to mesoscale to finite element level; thus, computer simulations at all scales are completely integrated and the calculated results are compared to available experimental evidences. In details, nine polymer nanocomposite systems have been studied by different molecular modeling methods, such as atomistic Molecular Mechanics and Molecular Dynamics, the mesoscale Dissipative Particles Dynamics and the macroscale Finite Element Method. The entire computational procedure has been applied to a number of diverse polymer nanocomposite systems based on montmorillonite as clay and different clay surface modifiers, and their mechanical, thermal and barrier properties have been predicted in agreement with the available experimental data. |
| Databáze: | OpenAIRE |
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