Molecular simulation for prediction of mechanical properties of polylactic acid polymer for biotechnology applications

Development of materials for use in medicine and industries is one of the biggest challenges in research in materials science. Today, absorbable, biocompatible and biodegradable polymers have been identified to be used as alternative materials for biomedical applications. Among the biomaterials used in medical fields, polylactic acid (PLA) have been considered widely. This polymer obtained from completely renewable sources and due to their good physicochemical properties in various industries it is highly recommended. The purpose of this study was to introduce PLA mechanical properties using molecular dynamics (MDs) simulation. The special advantage of PLA over other polymers is its biodegradation, which is generally degraded by a single-step process involving a bacterial attack on the polymer itself. It is easily degraded in atmospheres with high humidity and temperatures of 50-70°C. However, at lower temperatures or lower humidity, the stability of PLA products is higher. The MD analysis indicates that the density value corresponds well to the experimental values. Based on the molecular model, the elastic modulus properties of the model were investigated. In this study, the average elastic modulus of the molecular PLA model was calculated to be about 2.2 GPa.