Mechanical Characterization of 3D‐Printed Polylactic Acid (PLA) Through Molecular Dynamic Simulation

ABSTRACT Biocompatible, biodegradable polymers like polylactic acid (PLA) are increasingly used in biomedical applications due to their renewable origin and favorable physicochemical properties. PLA stands out as a sustainable alternative in both medical and industrial fields. The present work explores the mechanical attributes of 3‐D printed PLA, employing a blend of atomistic, analytic, and experimental techniques. The mechanical properties of PLA fabricated by the fused deposition modeling (FDM) method were evaluated using a universal testing machine (UTM). The atomistic simulations utilize molecular dynamics (MD) to examine the physical and mechanical characteristics of PLA at the atomic level. Additionally, an analytical model was proposed using classical laminate theory to predict the tensile strength. The combined approach of atomistic simulation, analytical, and experimental methods enabled a comprehensive understanding of the mechanical behavior of printed PLA. Based on the observation, the tensile strength was found to be 30.675 MPa, while the analytical and MD models predicted 30.975 and 450 MPa, respectively. The analytically predicted values and experimental data of tensile strength demonstrated a reasonable agreement, thereby validating the model. The findings pave the way for the rational design and optimization of 3‐D printed PLA materials for diverse engineering applications, including aerospace, biomedical devices, and consumer products.