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

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 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