Functional Interfaces of Silicates with Peptides and Polymers Guided By Molecular Simulation

Hendrik Heinz, The University of Akron

Abstract

Molecular models for the simulation of a range of silicious minerals, their interfaces with water, peptides, and polymers are described, focusing on examples from biologically programmed mineralization in aqueous solution, photoswitchable surfaces, and intelligently designed interfaces in polymer nanocomposites. Advances in the mechanistic understanding of peptide assembly on various silica and montmorillonite surfaces, as well as the interaction of surface-decorated clay mineral surfaces with conventional polymer matrices are highlighted from a molecular perspective, including the quantitative interpretation of experimental binding constants, UV, IR, NMR, AFM, and mechanical data. Suitable representations of concentration, pH, and solvent molecules as well as accurate interfacial energies in the simulation (±10% deviation from experiment down from up to 500% deviation in earlier models for silicate minerals) allow the exploitation of computational methods for the design of synthetic new peptides, surfactants, and polymers for given inorganic surfaces. Multiscale approaches will also be briefly discussed.