Polyvinyl acetate emulsion (PVA) and the hybrid emulsion
of acrylic whose main component is polymethyl methacrylate
(PMMA) are two types of common polymers widely used for the
formulation of protective coatings because of their good adhesion
and film forming properties [1]. The applications of these materials
can be seen in many areas, such as surface coating materials
for buildings and conservation materials for mural paintings [2–4].
The substrate of buildings and mural paintings are mainly made up
of clay, sand, rocks and so on, and -quartz is a significant component
of these substrates. It is beneficial to know the interaction
mechanism between the materials and substrate, especially in the
micro level, which can provide deeper understanding of protective
effect and failure mechanism of polymer materials. Computer simulation
at the molecular level may provide useful information in
the investigation of interactions between polymer and substrate.
A large body of literature so far has been focused on the study ofinteractions between quartz and small organic molecules by com-puter simulation [5–12]. Abbasi et al. [5] used DFT calculations toinvestigate the adsorption geometry of aspirin (ASP) molecule on ahydroxylated (0 0 1) -quartz surface. The interaction between ASP