Molecular dynamics of film formation of metal tetrasulfonated phthalocyanine and poly amidoamine dendrimers

Abstract

We performed molecular dynamics computer simulations to elucidate the behavior and properties of the metal tetrasulfonated phthalocyanine molecule and the poly(amidoamine) dendrimers in self-assembly depositions, respectively, on poly(allylamine hydrochloride) polymer and on film formed by metal tetrasulfonated phthalocyanine with poly(allylamine hydrochloride). Important physical properties of phthalocyanines were obtained such as the kinetic energy and temperature in situ. By the semiempirical model, we also obtained the UV-Vis absorption spectrum of the film formed by cobalt tetrasulfonated phthalocyanine deposited on poly(allylamine hydrochloride). We performed a study with poly(amidoamine) dendrimers on their deposition time on metal tetrasulfonated phthalocyanine, poly(allylamine hydrochloride) film, and we show the relationship of deposition time with the electrical charge and molecular mass of phthalocyanines. The deposition times of the dendrimers, as a function of their mass, were also elucidated. © 2013 L. G. Silva et al.