Coarse-Grained Molecular Dynamics Simulation of Polycarbonate Deformation: Dependence of Mechanical Performance by the Effect of Spatial Distribution and Topological Constraints

Abstract

Polycarbonate is an engineering plastic used in a wide range of applications due to its excellent mechanical properties, which are closely related to its molecular structure. We performed coarse-grained molecular dynamics (CGMD) calculations to investigate the effects of topological constraints and spatial distribution on the mechanical performance of a certain range of molecular weights. The topological constraints and spatial distribution are quantified as the number of entanglements per molecule (Ne) and the radius of gyration (Rg), respectively. We successfully modeled molecular structures with a systematic variation of Ne and Rg by controlling two simulation parameters: the temperature profile and Kuhn segment length, respectively. We investigated the effect of Ne and Rg on stress–strain curves in uniaxial tension with fixed transverse strain. The result shows that the structure with a higher radius of gyration or number of entanglements has a higher maximum stress (σm), which is mainly due to a firmly formed entanglement network. Such a configuration minimizes the critical strain (εc). The constitutive relationships between the mechanical properties (σm and εc) and the initial molecular structure parameters (Ne and Rg) are suggested.