Simulation and modeling of interior water-endurance property of polyacrylate latex films

Abstract

Experiments and molecular dynamics simulations were combined to research the diffusion behavior of the chemisorbed and physisorbed water which is in the interior polyacrylate films in this paper. The water-endurance property of latex films was determined by the movement capability of the water molecules in them. The hydrogen bond interaction and the diffusion behavior was effect by the hydrophilic and hydrophobic functional group contents in the emulsion. The aqueous functionality of complex system, ϕ, was proposed in order to connect the property of monomers for simplified the hydrogen bond energy prediction. The water-endurance property of latex films was also reflected by the diffusion coefficient of the water. Therefore, the diffusion coefficient of the water was simulated by molecular dynamics (MD) method, which could reflect the water-endurance property of polyacrylate films in the microscopic scale. According to experiments, a water absorption ratio model related to aqueous functionality, diffusion coefficients and the interaction of them were constructed. Nine polyacrylate emulsions were prepared and their water absorption ratios were forecasted using the model having put forward. Comparing the results forecasted with determined, the mean relation error was less than 5%.