Mechanical properties of PGA at different water fractions – a molecular dynamics study

Abstract

The mechanical properties of polyglycolic acid (PGA) of different water weight fractions (1.7%, 2.9%, and 5%) were investigated by molecular dynamics (MD) simulation through a tensile test. The variation in the degree of crystallinity with water content was also investigated using XRD profiles. The Young's modulus, mechanical strength, and fracture mechanism of all PGA–water systems were drawn from the corresponding stress–strain profiles. Furthermore, water diffusion behavior within the PGA matrix both before and after the tension test was also studied. The water diffusion coefficients were derived from the mean square displacements of all water molecules within the PGA matrix.