A nanoscale understanding of the adhesion of polybutylene terephthalate on aluminum

Melanie David; Tanglaw Roman; Wilson Agerico Diño; Hiroshi Nakanishi; Hideaki Kasai; Naoki Ando; Masanori Naritomi

doi:10.1016/j.susc.2007.04.209

A nanoscale understanding of the adhesion of polybutylene terephthalate on aluminum

Melanie David, Tanglaw Roman, Wilson Agerico Diño, Hiroshi Nakanishi, Hideaki Kasai, Naoki Ando, Masanori Naritomi

Research output: Contribution to journal › Article › peer-review

6 Citations (Scopus)

Abstract

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.

Original language	English
Pages (from-to)	5241-5245
Number of pages	5
Journal	Surface Science
Volume	601
Issue number	22
DOIs	https://doi.org/10.1016/j.susc.2007.04.209
Publication status	Published - 15 Nov 2007
Externally published	Yes

Bibliographical note

Funding 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).

Keywords

Adhesion
Aluminum
Density functional theory
Polybutylene terephthalate

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title = "A nanoscale understanding of the adhesion of polybutylene terephthalate on aluminum",

abstract = "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.",

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author = "Melanie David and Tanglaw Roman and Di{\~n}o, {Wilson Agerico} and Hiroshi Nakanishi and Hideaki Kasai and Naoki Ando and Masanori Naritomi",

note = "Funding 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).",

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AU - Kasai, Hideaki

AU - Ando, Naoki

AU - Naritomi, Masanori

N1 - Funding 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).

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AB - 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.

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KW - Aluminum

KW - Density functional theory

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A nanoscale understanding of the adhesion of polybutylene terephthalate on aluminum

Abstract

Bibliographical note

Keywords

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