Molecular dynamic approach to predict thermo-mechanical properties of poly(butylene terephthalate)/CaCO3 nanocomposites

Abstract

Thermo-mechanical properties of poly(butylene terephthalate) polymer reinforced with carbonate calcium nanoparticles have been investigated using molecular dynamics simulations. Detailed analyses have been conducted on the effects of nanofiller content, at concentration levels of 0–7 wt%, on the mechanical properties of PBT, i.e. Young's modulus, Poisson's ratio and shear modulus. Thermal properties, including thermal conductivity and glass transition temperature, have been determined using Perl scripts developed based on nonequilibrium molecular dynamics and a high temperature annealing procedure, respectively. Experiments have been performed to verify the accuracy of the results of MD simulations. The CaCO3/PBT nanocomposites were synthesized using melt blending and mold injection techniques. The uniaxial tensile test, thermal conductivity, differential scanning calorimetry and x-ray diffraction spectroscopy measurements were conducted to quantify the thermo-mechanical properties of such nanocomposites experimentally. The results showed significant improvements in the mechanical properties by addition of CaCO3 nanoparticles due to strong binding between rigid particles and PBT polymer and high nucleation effects of nanoparticles on the matrix. Thermal conductivity and glass transition temperature of nanocomposites represented a consistent increase with the ratio of CaCO3 nanoparticles up to 5 wt% with an enhancement of 38% and 36% with respect to that of pure PBT, respectively. © 2021 Elsevier Ltd