A density functional theory-based investigation of adhesion of poly(butylene terephthalate) on aluminum

Authors

Melanie Y. David
Tanglaw Roman, Osaka University
Hiroshi Nakanishi, Osaka University
Hideaki Kasai, Osaka University
Naoki Ando, Osaka University
Masanori Naritomi, Osaka University

College

College of Science

Department/Unit

Physics

Document Type

Article

Source Title

Thin Solid Films

Volume

509

First Page

215

Last Page

217

Publication Date

2006

Abstract

We investigate the adhesion of PBT on aluminum using density functional theory-based calculations. The geometric structure of the PBT monomer is first relaxed then an aluminum atom is connected to the monomer in different orientations. We calculate their total energies and determine the orientation that gives the strongest binding between the monomer and the aluminum atom. Binding is strongest when the Al connects linearly with the carbonyl oxygen in the ester group. We present binding mechanisms and total energy relationships for the different orientations.

html

Recommended Citation

David, M. Y., Roman, T., Nakanishi, H., Kasai, H., Ando, N., & Naritomi, M. (2006). A density functional theory-based investigation of adhesion of poly(butylene terephthalate) on aluminum. Thin Solid Films, 509, 215-217. Retrieved from https://animorepository.dlsu.edu.ph/faculty_research/6772

Disciplines

Physics

Keywords

Density functionals; Polybutenes; Aluminum; Adhesion

Upload File

wf_no