Multiscale molecular modeling (MsM) techniques are applied in many fields of material science, but it is particularly important in the polymer field, due to the wide range of phenomena occurring at different scales which influence the ultimate properties of the materials. In this context, MsM plays a crucial role in the design of new materials whose properties are influenced by the structure at nanoscale. In this work we present the application of a multiscale molecular modeling procedure to characterize a different set of polymer-based nanocomposites (PNCs) obtained with full/partial dispersion of different nanofillers in different polymeric matrices. This approach relies on a step-by step message-passing technique from atomistic to mesoscale to finite element level, and the calculated results are compared to available experimental evidences. In details, 13 PNC systems have been studied by different molecular modeling methods, such as atomistic Molecular Mechanics and Molecular Dynamics, mesoscale Dissipative Particles Dynamics, and macroscale Finite Element Method, and their mechanical, thermal and barrier properties have been predicted in agreement with the available experimental data.

Size and shape matter! A multiscale molecular simulation approach to polymer nanocomposites

TOTH, RADOVAN;SANTESE, FRANCESCA;PRICL, SABRINA;FERMEGLIA, MAURIZIO;POSOCCO, PAOLA
2012

Abstract

Multiscale molecular modeling (MsM) techniques are applied in many fields of material science, but it is particularly important in the polymer field, due to the wide range of phenomena occurring at different scales which influence the ultimate properties of the materials. In this context, MsM plays a crucial role in the design of new materials whose properties are influenced by the structure at nanoscale. In this work we present the application of a multiscale molecular modeling procedure to characterize a different set of polymer-based nanocomposites (PNCs) obtained with full/partial dispersion of different nanofillers in different polymeric matrices. This approach relies on a step-by step message-passing technique from atomistic to mesoscale to finite element level, and the calculated results are compared to available experimental evidences. In details, 13 PNC systems have been studied by different molecular modeling methods, such as atomistic Molecular Mechanics and Molecular Dynamics, mesoscale Dissipative Particles Dynamics, and macroscale Finite Element Method, and their mechanical, thermal and barrier properties have been predicted in agreement with the available experimental data.
File in questo prodotto:
File Dimensione Formato  
Published.pdf

non disponibili

Descrizione: pdf editoriale
Tipologia: Documento in Versione Editoriale
Licenza: Digital Rights Management non definito
Dimensione 549.62 kB
Formato Adobe PDF
549.62 kB Adobe PDF   Visualizza/Apri   Richiedi una copia

I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.

Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11368/2491537
Citazioni
  • ???jsp.display-item.citation.pmc??? ND
  • Scopus 37
  • ???jsp.display-item.citation.isi??? 33
social impact