The Effects of Urea and Caprolactam on the Diffusion Behavior of Water in Polyvinyl Alcohol (PVA): A Molecular Dynamics Simulation Study

The effects of compound plasticizer urea/caprolactam (UC) on the diffusion behavior water in mixtures with poly(vinyl alcohol) (PVA) were studied using a Molecular Dynamics (MD) simulation method. Five models PVA composites different contents constructed to investigate variation intermolecular interaction as well molecules. Results showed that predominant between functional groups UC and consisted hydrogen bonds. As content increased, coefficients systems increased due comparably weak resistance. It was also found rotation chains small molecules became faster increasing content, relaxation time shorter.