Additive manufacturing, or 3D printing, is an extremely useful tool in the prototyping of new parts, as well as the manufacturing of highly complex parts. 3D printing is widely used across a range of industries, including aerospace, automotive, construction, defense, and medicine. Polylactic acid (PLA), acrylonitrile styrene acrylate (ASA), and polyethylene terephthalate glycol (PET-G) are popular polymers to use in 3D printing applications due to a variety of useful properties from biodegradation (PLA) to UV resistance (ASA, PET-G) to high temperature resistance (ASA). As with traditional high-performance polymers, there is interest in improving the properties of 3D printing filaments by including fillers.<br/>In this study, we investigated the effect of iron and glass nanoparticles on the thermo-mechanical properties of PLA, ASA, and PET-G using molecular dynamics simulation. The INTERFACE Force Field (IFF) was used to construct the nanocomposites and predict the thermal properties (glass transition temperature, thermal conductivity, coefficient of thermal expansion). The Reactive INTERFACE Force Field (IFF-R) was used to predict the mechanical properties (bulk, elastic, and shear moduli, and Poisson’s ratio). The open-source molecular dynamics software LAMMPS was used for all simulations.

Computational prediction of thermo-mechanical properties of PLA, ASA, and PET-G iron/glass nanocomposites

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