Evolution of Physical, Thermal, and Mechanical Properties of Poly(methyl Methacrylate)-Based Elium Thermoplastic Polymer During Polymerization.

Elium-based thermoplastic composites are a key material for future use in the marine, wind energy, and automotive industries because of their recyclability and ease of manufacture. To optimize the processing of the Elium composites to yield optimal structural properties, computational process modeling can be used to relate processing parameters to residual stresses and material durability. The key ingredient for reliable and accurate process modeling is the evolution of physical, thermal, and mechanical properties during polymerization. The objective of this study is to use molecular dynamics to predict the mass density, bulk modulus, shear modulus, Young's modulus, Poisson's ratio, glass transition temperature, and coefficient of thermal expansion as a function of the extent of reaction of the polymer. The predicted properties compare favorably to the experimentally measured values in the fully polymerized state. This data set of properties provides needed input data for process modeling of Elium-based composites for process parameter optimization and improved durability and performance.