Fused depositional modeling (FDM) is one of the common methods for 3D printing of polymers, which is expanding in various industrial applications, scientific researches, and engineering applications due to its ability to make complex parts. In this research, molecular dynamics (MDs) simulation has been used to predict the physical and mechanical properties. Then, the mechanical properties of the printed parts were determined. The mechanical properties of 3D printed parts strongly depend on the correct selection of processing parameters. In this study, the effect of three important parameters such as infill density, printing speed, and layer thickness were investigated on the tensile properties of PLA specimens. For this purpose, standard specimens with four infill densities of 20%, 40%, 60%, and 80%, two speeds of 20 mm/s and 40 mm/s, and two thicknesses of 0.1 mm and 0.2 mm were printed and tested under quasi-static tensile test. In all printed specimens, the print angle is ± 45°. The obtained experimental outcomes from the tensile test revealed that with increasing the infilling density, the mechanical properties of the parts improve and increase significantly. However, at very high infilling densities, the samples behave more brittle, so in cases where the strength of the part is less important than its shape and appearance, a density of 40% is more suitable in terms of cost, material, and time savings. It was also noted that the printing speed has less effect on the mechanical properties of PLA parts. It was also observed that reducing the thickness of the layer, while slightly increasing the stiffness of the parts, makes the part extremely brittle, and on the other hand, it leads to increase in the dimensional accuracy and surface quality of the specimens. At infill density of 80%, the specimens had the highest stiffness and strength, but it exhibits a brittle behavior. Moreover, it can be deduced that by reducing the layer thickness although the modulus of elasticity increases a little, ductility is greatly affected.
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