Molecular Dynamics Simulations of PLA Using Reactive Force-Field

摘要

Conclusions: A computational model for MD simulation of PLA using reactive force-field was developed and validated. Cook-off simulations provided a better insight into the thermal degradation process and allowed us to visualize the pathways and by-products of thermal degradation. A better understanding of degradation mechanism will help to design resorbable biomaterials, such as scaffolds, with better control of their in vivo performance.