Abstract
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.
Highlights
Clay-based polymer nanocomposites have exhibited many advanced properties such as significantly reinforced mechanical properties,[1,2,3,4,5,6] greatly improved thermal stability,[7,8] excellent gas barrier properties[9,10] and dielectric properties.[11,12] Among these fantastic properties of polymer/clay nanocomposites, enhanced mechanical properties have attracted a lot of interest and attention
molecular dynamics (MD) simulations were carried out to determine the compressive moduli of fully exfoliated effective clay cluster along both the lateral direction (E11) and longitudinal direction (E33)
For single-layer clay cluster, compressive stress of 0.6–1.0 MPa along the lateral direction and 6–10 MPa along the longitudinal direction was applied, whereas compressive stress ranging from 5 to 9 MPa was employed for partially exfoliated effective clay clusters along the longitudinal direction
Summary
Clay-based polymer nanocomposites have exhibited many advanced properties such as significantly reinforced mechanical properties (e.g. elastic moduli),[1,2,3,4,5,6] greatly improved thermal stability,[7,8] excellent gas barrier properties[9,10] and dielectric properties.[11,12] Among these fantastic properties of polymer/clay nanocomposites, enhanced mechanical properties have attracted a lot of interest and attention. Young’s moduli of nylon 6/ clay nanocomposites have been predicted using the MD simulation along with conventional micromechanics method, and the developed approach has been well validated by comparing with experimental data.[22] In this work, similar approach will be adopted to calculate the compressive moduli of individual clay, effective nylon 6/ clay clusters, and the overall compressive of polymer nanocomposites will be evaluated using the similar approach to Young’s modulus. The compressive moduli of either fully exfoliated or partially exfoliated two-layer and three-layer effective clay clusters are first calculated using the MD simulations.
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