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