Janne Blomqvist

First-principles study for the adsorption of segments of BPA-PC on a-Al2O3(0001)

We have studied the adsorption of bisphenol-A-polycarbonate (BPA-PC) on the alpha-Al2O3(0001) surface using density-functional theory (DFT) with van der Waals (vdW) corrections. The BPA-PC polymer can be divided into its chemical fragments which are phenylene, carbonate and isopropylidene groups. We have calculated the adsorption energy and geometry of the BPA-PC segments that consist of two to three adjacent groups of the polymer. Our DFT results show that the adsorption is dominated by the vdW interaction. It is also important to include the interaction of nearest-neighbor groups in order to provide a realistic environment for the adsorption of the polymer onto the surface. Our results also show that the BPA-PC molecule attaches to the alumina surface via the carbonate group located in the middle of the molecule chain.

Stability of Tip in Adhesion Process on Atomic Force Microscopy Studied by Coupling Computational Model

We investigated the stability of ionic configurations of the tip of the cantilever in non-contact AFM.; For this, we used a computational model that couples the ionic motion of the MgO surface and the oscillating cantilever. The motion of ions was connected to the oscillating cantilever using a coupling method that had been recently developed. The adhesive process on the ionic MgO surface leads to energy dissipation of the cantilever. It is shown that limited types of ionic configurations of the tip are stable during the adhesive process. Based on the present computational model, we discuss the adhesive mechanism leading to energy dissipation.

Computational model for noncontact atomic force microscopy: Energy dissipation of cantilever

We propose a computational model for noncontact atomic force microscopy (AFM) in which the atomic force between the cantilever tip and the surface is calculated using a molecular dynamics method, and the macroscopic motion of the cantilever is modeled by an oscillating spring. The movement of atoms in the tip and surface is connected with the oscillating spring using a recently developed coupling method. In this computational model, the oscillation energy is dissipated, as observed in AFM experiments. We attribute this dissipation to the hysteresis and nonconservative properties of the interatomic force that acts between the atoms in the tip and sample surface. The dissipation rate strongly depends on the parameters used in the computational model.