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Synthesis, characterization and molecular dynamics simulation of the polyacrylates membranes

Abstract The aims of this paper are to investigate the inherent relationship between the structures of the polyacrylates and release behaviors as drug carriers in the transdermal drug delivery systems. Three model polyacrylates compounds were synthesized by radical polymerization. Three polymer materials were characterized by Fourier transform infrared, differential scanning calorimeter and cytotoxicity, and the release behaviors of drug molecules transporting through the polymers membranes were tested. Moreover, the effects of the polymers’ structures on the permeability were studied by molecular dynamic simulation. The simulation results showed that higher chains mobility and larger fractional free volume of the polymer membranes resulted in higher permeation rates. By comparing the monomers’ structure in the polymer materials, it was found that the polymer chains’ mobility decreases, and permeation rate correspondingly decreases with the increase in the amount and volume of side groups on the double bonds.