Effect of water in amorphous polyvinyl formal: insights from molecular dynamics simulation.

In this study, molecular dynamics simulations were performed to study the influence of water on polyvinyl formal. The effects of adding different concentrations of water (0, 0.23, 0.47, 0.94, 1.40, 1.86, 2.76, 3.65 and 4.52 wt%) to a copolymer of polyvinyl acetal, polyvinyl alcohol, and polyvinyl acetate were investigated. Simulated results clearly indicated that the radius of gyration of the polymer chain decreased whereas the cohesive energy density increased with the addition of water molecules. The diffusion coefficient initially decreased and then monotonically increased with increasing water concentration, and the same trend was observed for the fractional free volume. The results provide insights into the molecular structural and physical properties of polyvinyl formal with different water contents.