Molecular dynamic simulation of core–shell structure: study of the interaction between modified surface of nano-SiO₂ and PAMAA in vacuum and aqueous solution

Abstract

The interaction between acrylamide acrylicacid copolymer (PAMAA) and the modified surface of nano-SiO₂ is investigated using the molecular dynamic (MD) simulation. The binding energies (E_binding) of interface, the concentration profiles of PAMAA and functional groups (carboxyl and acylamino) of corresponding model, the mean square displacements (MSD) and diffusion coefficients (D) of PAMAA in four systems with different modifiers are all calculated at 325 K in vacuum. Vinyl trimethoxy silane (VTEOS) shows best modification effect in the systems mentioned above. Furthermore, the effects of temperature on the interaction between VTEOS modified surface of nano-SiO₂ and PAMAA are studied at 300, 325, 350, 375 and 400 K in aqueous solution. Interesting results show that, water molecular layer reduces with the increase of temperature, and then improves the interaction between PAMAA and VTEOS modified surface of nano-SiO₂. The corresponding E_binding of interface, the radial distribution functions (RDF) of carbon atoms on the surface and oxygen atoms of water molecules, the concentration profiles of PAMAA on the surface of nano-SiO₂, the MSD and D of PAMAA are all studied seriously to find the reason of this counterintuitive phenomenon.

Keywords:

• Molecular dynamic simulation
• modification
• nanopaticle
• copolymer
• interaction

Acknowledgements

We also acknowledge the Southwest Petroleum University and the Polymer Research Institute of Sichuan University for supporting this study.