The Structure of Hydrated Poly (D, L - Lactic Acid) Studied With X-Ray Diffraction and Molecular Simulation Methods.

ABSTRACT: The effect of hydration on the molecular structure of amorphous poly (D, L-lactic acid) (PDLLA) with 50:50 L-to-D ratio has been studied by combining experiments with molecular simulations. X-ray diffraction measurements revealed significant changes upon hydration in the structure functions of the copolymer. Large changes in the structure functions at ~ 10 days of incubation coincided with the large increase in the water uptake from ~1 to ~40% and the formation of voids in the film. Computer modeling based on the recently developed TIGER2/TIGER3 mixed sampling scheme was used to interpret these changes by efficiently equilibrating both dry and hydrated models of PDLLA. Realistic models of bulk amorphous PDLLA structure were generated as demonstrated by close agreement between the calculate

SUBMITTER: Li X 

PROVIDER: S-EPMC3374654 | biostudies-literature | 2012 Jun

REPOSITORIES: biostudies-literature