A Molecular Dynamics Study on Polycaprolactone -Metal Oxide Interactions

Abstract

In order to realize the macroscopic features of a number of chemically bonded multi-layer dielectric and composite materials, interactions of metal oxide surfaces, polymer surface atoms, and near-surface atoms are very beneficial. The simulation study of polymer-metal oxides interfaces is of great importance in investigating the adhesion and miscibility features of these systems that are inherently challenging to obtain experimentally or for which there is no experimental data, even if some low data exist, they are not reliable. Polycaprolactone (PCL) is biocompatible, biodegradable, non-toxic and hydrophobic polyester that has been used in tissue engineering, such as a bioactive implant. Hence, the molecular dynamics simulations of PCL are carried out to investigate its surface interaction with metal oxides as ZnO, CuO, Fe 2 O 3 , NiO and SiO 2 . The force field of COMPASS is applied to simulations in order to compute interfacial and solubility parameters. Molecular dynamics approach to investigate the interaction and adsorption manner of PCL with metal oxides. Whereas investigations are useful in exploring polymer composites. Much better adhesion is achieved by the calculations between the PCL oligomer and the metal oxides under investigation. The negative values of interaction energy have to be forecasted despite the presence of acid-base or hydrogen-bonding interactions.

Prediction of the structure and mechanical properties of polycaprolactone–silica nanocomposites and the interphase region by molecular dynamics simulations: the effect of PEGylation

“…MD studies in the literature also showed a favorable interaction between PCL and ungrafted silica nanoparticles. 78 In the same way, several studies have demonstrated that the grafting of polymers in silica nanoparticles improved the miscibility and dispersion of silica nanoparticles within the polymeric matrix, 59,79 which would be in agreement with the increase of the interaction energy found due to the grafting of PEG chains in the present study.…”