Exploring molecular dynamics investigations in PLA-based systems: A comprehensive review

Poly(lactic acid) (PLA) and its functionalized derivatives represent a promising class of biodegradable materials with versatile applications. This comprehensive review synthesizes recent advances in molecular dynamics (MD) simulations of PLA-based systems, offering an in-depth analysis of simulation methodologies, force fields, and analytical techniques. The review explores diverse MD approaches. These include all-atomistic, coarse-grained, and advanced simulation platforms. They demonstrate a remarkable capability to model complex polymeric systems, closely matching experimental observations. The investigation reveals MD simulations’ critical role in unraveling molecular-level interactions, structural dynamics, and physicochemical properties of PLA and its nanocomposites. By systematically examining computational strategies, the review highlights how MD techniques provide unprecedented insights into fundamental mechanisms governing PLA’s behavior, encompassing phenomena such as adsorption, diffusion, interfacial interactions, and mechanical deformation. Spanning biomedical engineering, materials science, and nanotechnology, the review underscores MD simulations’ transformative potential in designing advanced PLA-based materials with tailored mechanical and functional properties. It serves as an essential resource for researchers seeking computational exploration and experimental validation of PLA systems, bridging theoretical understanding with practical material development.