The adhesion strength of polybutylene terephthalate (PBT) on aluminum was investigated using density functional theory-based total energy calculations. Aluminum atom was connected to a PBT monomer at different orientations and total energies were calculated in order to determine the most stable orientation. The energy differences showed that the Al oriented at 180° with the ester group of the monomer bonded strongly. Using this orientation, the PBT monomer-adhesion on aluminum surface and the aluminum atom adhesion on PBT bulk were also investigated.
Bibliographical noteFunding Information:
This work is partly supported by the Ministry of Education, Culture, Sports, Science and Technology of Japan (MEXT) through Grants-in-Aid for Scientific Research on Priority Areas (Developing Next Generation Quantum Simulators and Quantum-Based Design Techniques), and through Grants-in-Aid for the 21st Century Center of Excellence (COE) Program “Core Research and Advance Education Center for Material Science and Nano-Engineering” supported by the Japan Society for the Promotion of Science (JSPS). One of the authors (M.D.) acknowledges supports from the Marubun Research Promotion Foundation. Calculations were performed using the computer facilities of the Institute for Solid State Physics (ISSP) Supercomputer Center (University of Tokyo) and the Japan Atomic Energy Research Institute (ITBL, JAERI).
- Density functional theory
- Polybutylene terephthalate