Molecular dynamics studies on the overall compressive modulus of nylon 6/montmorillonite nanocomposites

Wen Xu, Xiaolei Wu, Weifu Sun
2016 Advances in Mechanical Engineering  
Molecular dynamics simulations together with micromechanics method have been proven an effective approach to assess the elastic moduli of either partially or fully exfoliated (i.e. single-layer) effective clay (montmorillonite) cluster. In this work, similar approach was adopted to estimate the overall compressive modulus of nylon 6/montmorillonite nanocomposites. In detail, the compressive modulus of single-layer effective clay cluster along either lateral or longitudinal directions was first
more » ... rections was first determined by performing molecular dynamics simulations, and then, the compressive modulus of partially exfoliated two-layer or three-layer effective clay clusters along the longitudinal direction was measured in a similar way. Finally, the overall compressive moduli of clay-incorporated polymer nanocomposites with either randomly dispersed or well-aligned effective clay clusters at different volume fractions of clay were evaluated according to the individual compressive modulus using the well-established rule of mixture.
doi:10.1177/1687814016677659 fatcat:pf76kc5eencgdlx2kaejzs3xie