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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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
id oai:animorepository.dlsu.edu.ph:faculty_research-7627
record_format eprints
spelling oai:animorepository.dlsu.edu.ph:faculty_research-76272022-09-15T01:34:51Z A density functional theory-based investigation of adhesion of poly(butylene terephthalate) on aluminum David, Melanie Y. Roman, Tanglaw Nakanishi, Hiroshi Kasai, Hideaki Ando, Naoki Naritomi, Masanori 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. 2006-01-01T08:00:00Z text https://animorepository.dlsu.edu.ph/faculty_research/6772 Faculty Research Work Animo Repository Density functionals Polybutenes Aluminum Adhesion Physics
institution De La Salle University
building De La Salle University Library
continent Asia
country Philippines
Philippines
content_provider De La Salle University Library
collection DLSU Institutional Repository
topic Density functionals
Polybutenes
Aluminum
Adhesion
Physics
spellingShingle Density functionals
Polybutenes
Aluminum
Adhesion
Physics
David, Melanie Y.
Roman, Tanglaw
Nakanishi, Hiroshi
Kasai, Hideaki
Ando, Naoki
Naritomi, Masanori
A density functional theory-based investigation of adhesion of poly(butylene terephthalate) on aluminum
description 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.
format text
author David, Melanie Y.
Roman, Tanglaw
Nakanishi, Hiroshi
Kasai, Hideaki
Ando, Naoki
Naritomi, Masanori
author_facet David, Melanie Y.
Roman, Tanglaw
Nakanishi, Hiroshi
Kasai, Hideaki
Ando, Naoki
Naritomi, Masanori
author_sort David, Melanie Y.
title A density functional theory-based investigation of adhesion of poly(butylene terephthalate) on aluminum
title_short A density functional theory-based investigation of adhesion of poly(butylene terephthalate) on aluminum
title_full A density functional theory-based investigation of adhesion of poly(butylene terephthalate) on aluminum
title_fullStr A density functional theory-based investigation of adhesion of poly(butylene terephthalate) on aluminum
title_full_unstemmed A density functional theory-based investigation of adhesion of poly(butylene terephthalate) on aluminum
title_sort density functional theory-based investigation of adhesion of poly(butylene terephthalate) on aluminum
publisher Animo Repository
publishDate 2006
url https://animorepository.dlsu.edu.ph/faculty_research/6772
_version_ 1767196622577467392

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