Title :

Molecular dynamics study of the polymer clay nanocomposites (PCNs): Elastic constants and basal spacing predictions

Author(s) :

Anoukou, Kokou [Auteur]
Laboratoire de Mécanique de Lille - FRE 3723 [LML]
Zaoui, Ali [Auteur]
Laboratoire Génie Civil et Géo-Environnement [Béthune] [LGCgE]
Zaïri, Fahmi [Auteur]
Laboratoire de Mécanique de Lille - FRE 3723 [LML]
Nait-Abdelaziz, Moussa [Auteur]
Laboratoire de Mécanique de Lille - FRE 3723 [LML]
Gloaguen, Jean-Michel [Auteur]
Laboratoire de structures et propriétés de l'état solide - UMR 8008 [LSPES]

Journal title :

Computational Materials Science

Pages :

417-423

Publisher :

Elsevier

Publication date :

2013

ISSN :

0927-0256

English keyword(s) :

Molecular dynamics simulation
Elastic constants
Isothermal bulk modulus
Basal spacing
Polymer clay nanocomposites

English abstract : [en]

Micromechanical approaches seem to be limited in the prediction of polymer nanocomposite properties, since the active molecular interactions between nanofillers and polymer matrix as well as those between nanofillers ...
Show more >Micromechanical approaches seem to be limited in the prediction of polymer nanocomposite properties, since the active molecular interactions between nanofillers and polymer matrix as well as those between nanofillers themselves, are far from being explicitly taken into consideration. The molecular interactions between nanofillers and polymer matrix lead to the so-called interphase region, where polymer chains mobility is reduced in the vicinity of nanofillers interface. Many assumptions are made on this interphase region to incorporate implicitly nanofillers/polymer interactions in micromechanical models. Experimental characterizations of this interphase and the confined interlayer polymer in the intercalated structure are not available to date. In this work, we have used isothermal-isostress (NσT) molecular dynamics simulation to predict the isothermal elastic constants of nylon-6 clay nanocomposites in the case of intercalated structure. The effect of the number of monomers in the nylon-6 chains on the basal spacing is evaluated. Isothermal bulk modulus is determined via isothermal-isobaric (NPT) molecular dynamics simulation. We also provide through this work an insight into molecular interactions in intercalated nylon-6 clay nanocomposites.Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

Collections :

• Laboratoire Génie Civil et géo-Environnement (LGCgE) - ULR 4515

Source :

Harvested from HAL

Submission date :

2025-02-25T13:52:53Z