Atomistic Molecular Dynamics Simulation of Surface Grafted PMMA

Abstract

Properties characteristic of the size, shape, and orientation as well as the rigidity of PMMA end-grafted to an amorphous silica surface are calculated by use of fully atomistic molecular dynamics simulations with MMA as explicit solvent. Both the number of grafted chains and their tacticity is varied. Firstly, properties of one atactic end-grafted chain are compared to those of the same chain without any surface being present. Secondly one, two, and four atactic grafted chains are evaluated to study the influence of grafting density (at low surface occupancy) and thirdly, results of single grafted iso-, syndio-, and atactic chains, respectively, are compared to elucidate the influence of tacticity. Additionally, the used force field is validated by calculation of the diffusion coefficient of solvent molecules.