Psevdos, Christos (2025) Effect of Chain Grafting on the Dispersion State of Polymer Nanocomposites. [Tesi di dottorato]
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| Tipologia del documento: | Tesi di dottorato |
|---|---|
| Lingua: | English |
| Titolo: | Effect of Chain Grafting on the Dispersion State of Polymer Nanocomposites |
| Autori: | Autore Email Psevdos, Christos christos.psevdos@unina.it |
| Data: | 11 Dicembre 2025 |
| Numero di pagine: | 119 |
| Istituzione: | Università degli Studi di Napoli Federico II |
| Dipartimento: | Ingegneria Chimica, dei Materiali e della Produzione Industriale |
| Dottorato: | Ingegneria dei prodotti e dei processi industriali |
| Ciclo di dottorato: | 38 |
| Coordinatore del Corso di dottorato: | nome email D'Anna, Andrea anddanna@unina.it |
| Tutor: | nome email Ianniruberto, Giovanni [non definito] |
| Data: | 11 Dicembre 2025 |
| Numero di pagine: | 119 |
| Parole chiave: | polymer nanocomposites, grafting, polymer brush, molecular dynamics, autophobic dewetting |
| Settori scientifico-disciplinari del MIUR: | Area 03 - Scienze chimiche > CHIM/05 - Scienza e tecnologia dei materiali polimerici Area 02 - Scienze fisiche > FIS/02 - Fisica teorica, modelli e metodi matematici Area 09 - Ingegneria industriale e dell'informazione > ING-IND/22 - Scienza e tecnologia dei materiali |
| Informazioni aggiuntive: | 38th Cycle |
| Depositato il: | 26 Gen 2026 10:57 |
| Ultima modifica: | 12 Ago 2026 05:37 |
| URI: | https://www.fedoa.unina.it/id/eprint/15980 |
Abstract
Polymer brushes alter the interactions between grafted surfaces, typically promoting repulsion through osmosis and excluded volume of the grafted chains. An exceptional case is that of brushes in a chemically identical polymeric matrix of equal or higher molecular weight and at relatively high grafting densities. Using a newly developed coarse-grained molecular dynamics methodolgy we present for the first time proof of the existence of attraction between flat brushes. The onset of favorable interbrush interactions are connected to the formation of a well defined brush-matrix interface due to autophobic dewetting. These insights are then used to capture the mesoscopic filler structure of polymer nanocomposites with grafted nanoparticles. Simulations are performed where the change in interparticle interactions due to grafting are accounted for implicitly by tuning a single-parameter pairwise hard-core potential. The desired morphology can only be obtained by setting up the particles in small rigid aggregates that represent their post-mixing configurations which act as the building blocks of larger agglomerates. Finally, the effect of grafting density on aggregate size during mixing is studied through simulation of opposing flat brushes under shear, showing a monotonic increase in shear stresses with grafting density that should aid in aggregate breakup.
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