Molecular Structure and Work of Adhesion of Poly(n-butyl acrylate) and Poly(n-butyl acrylate-co-acrylic acid) on α-Quartz, α-Ferric Oxide, and α-Ferrite from Detailed Molecular Dynamics Simulations

Molecular dynamics simulations are performed for two model pressure-sensitive adhesive (PSA) materials, atactic poly(n-butyl acrylate) [poly(n-BA)] and atactic poly(n-butyl acrylate-co-acrylic acid) [poly(n-BA-co-AA)] at a very low concentration in acrylic acid (one acrylic acid monomer per fifty butyl acrylate monomers plus three acrylic acids at each one of the two chain ends) in the bulk and confined between three crystalline substrates, silica (SiO2) represented as α-quartz, α-ferric oxide (α-Fe2O3), and metallic α-ferrite (α-Fe), over a range of temperatures. The simulations are carried out with the accurate, all-atom Dreiding force-field and provide important information for the distribution of local mass density of the two polymers at the three crystalline substrates, and their adsorption in conformations that lead to the formation of loop, train, and tail structures. By analyzing potential energy interactions between the two polymers and each one of the three substrates through their van der Waals...

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