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

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

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...

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Bibliographic Details
Main Authors: David, Melanie Y., Roman, Tanglaw, Nakanishi, Hiroshi, Kasai, Hideaki, Ando, Naoki, Naritomi, Masanori
Format: text
Published: Animo Repository 2006
Subjects:
Density functionals
Polybutenes
Aluminum
Adhesion
Physics
Online Access:https://animorepository.dlsu.edu.ph/faculty_research/6772
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Institution: De La Salle University
Description
Summary: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.

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