Exploration of the Structure–Property Relationship of Polymer‐Based Composites by Monte‐Carlo‐Coupled Viscoelastic Lattice Spring Model.

A viscoelastic lattice spring model is applied to real polymer blend containing strong interaction, i.e., chemical bond, to investigate the structure–property correlation in combination of Monte Carlo method modified by cavity diffusion and bond length fluctuation algorithms. Impacts of inclusion ratio, chemical bonds, chain length, and interface orientation on the mechanical response along with fracture mode are quantified through simulation of uniaxial tensile test. It is confirmed that introduction of strong interaction and prolongation in chain length induces observable reinforcement in global modulus and ultimate tensile strength, respectively, and the amplification is more significant when the interface is parallel to external load. [ABSTRACT FROM AUTHOR]