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

 

K. Anoukou^a,b, A. Zaoui^a,c,*, F. Zairi^a,b, M. Nait-Abdelaziz^a,b, J.M. Gloaguen^a,d

 

^aUniv Lille Nord de France, F-59000 Lille, France

 

^bUniversite Lille 1 Sciences et Technologies, Laboratoire de Mecanique de Lille (LML), UMR CNRS 8107, F-59650 Villeneuve d’Ascq, France

 

^cUniversite Lille 1 Sciences et Technologies, Laboratoire de Genie Civil et geo-Environnement (LGCgE), EA 4515, F-59650 Villeneuve d’Ascq, France

 

^dUniversite Lille 1 Sciences et Technologies, Unite Materiaux Et Transformations (UMET), UMR CNRS 8207, F-59650 Villeneuve d’Ascq, France

 

Summary

 

In this paper, the mechanical properties of the polymer clay nanocomposites have been studied by molecular dynamics. Micromechanical properties are not so accurate because of nanofillers and polymer matrix. But, this study on molecular scale can give good results. The mechanical properties isothermal elastic stress and basal spacings of nylon-6 clay nanocomposite were computed. Sodium montmorillonite clay was used to synthesize PCN. It is because of the large surface area and swelling property of Sodium montmorillonite. The simulation was conducted in the DL_POLY. CLAYFF force field was used. The effect of chain length of the molecule on the isothermal bulk modulus was computed using the following equation:

 

 

Elastic constants in the simulation were computed using isothermal-isostress ensemble. The applied stress was computed using the following formula.

 

The monomers and polymer are shown in figure below and the table below shows the physical and structural properties of ICPN systems of this simulation.

 

 

 

Reviewer: Aamir Alaud Din