Computational Studies on Release of Corrosion Inhibitor from Layer-by-Layer Assembled Silica Nanocontainer

The present study focuses on ultrasound assisted preparation of silica nanoparticle using Stober's method and silica nanocontainers with an adsorption of polyelectrolytes (i.e., poly(diallyl dimethylammonium chloride) (PDADMAC) and poly(styrene sulfonate) (PSS)) and a corrosion inhibitor (benzotriazole) by the layer-by-layer approach. The benzotriazole was entrapped between the oppositely charged polyelectrolyte layers (i.e., PDADMAC and PSS). Field emission gun scanning electron microscopy and transmission electron microscopy analysis confirms the successful formation of spherical silica nanoparticles and layer by layer assembled silica nanocontainers. The effect of pH on responsive release of benzotriazole form silica nanocontainers was studied. Various semiempirical models were studied to predict the release mechanism of the benzotriazole. Root-mean-square errors of the predictions of these models were compared in order to select the best fitted model. An artificial neural network model was developed and used to predict the release of benzotriazole in comparison with the selected best fitted model.