Intermolecular interactions of polydimethylsiloxane oligomers with hydroxylated and silylated fumed silica. Quantum-chemical modelling

To gain a better microscopic understanding of the intermolecular interactions between fumed silica particles and polydimethylsiloxane (PDMS) polymers, a quantum-chemical modelling in the framework of modified semiempirical AM1 and PM3 methods has been performed for a series of superclusters simulating fragments of the real particle surface interacting with five-member PDMS oligomers. Impacts of chemical composition and structural configuration of both substrates and oligomers on the adsorption of the latter has been studied.