Polybutylene terephthalate adhesion on metals: A density functional theory investigation

We investigate the adhesion strength of poly(butylene terephthalate) or PBT on aluminum using density functional theory based energy calculations on periodic models. Instead of dealing with a bigger polymer system, we considered, as a first step, a small scale configuration to examine the key point...

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Main Authors: David, Melanie, Roman, Tanglaw, Diño, Wilson A., Nakanishi, Hiroshi, Kasai, Hideaki, Ando, Naoki, Naritomi, Masanori
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Published: Animo Repository 2006
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Online Access:https://animorepository.dlsu.edu.ph/faculty_research/4561
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Institution: De La Salle University
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spelling oai:animorepository.dlsu.edu.ph:faculty_research-53302022-01-24T05:52:48Z Polybutylene terephthalate adhesion on metals: A density functional theory investigation David, Melanie Roman, Tanglaw Diño, Wilson A. Nakanishi, Hiroshi Kasai, Hideaki Ando, Naoki Naritomi, Masanori We investigate the adhesion strength of poly(butylene terephthalate) or PBT on aluminum using density functional theory based energy calculations on periodic models. Instead of dealing with a bigger polymer system, we considered, as a first step, a small scale configuration to examine the key point of adhesion between PBT and Al surface. We placed the PBT monomer horizontally and vertically on aluminum surface. We also considered placing aluminum on top of the bulk PBT. By calculating the total energy of the system when PBT monomer approaches aluminum surface and comparing them with their energies when they are isolated, we obtain the binding energy of PBT on aluminum surface. The adhesion is stronger when the PBT monomer is oriented vertically than horizontally. Strong binding is also observed when the aluminum atom is placed on bulk PBT. 2006-10-16T07:00:00Z text https://animorepository.dlsu.edu.ph/faculty_research/4561 info:doi/10.3131/jvsj.49.433 Faculty Research Work Animo Repository Polybutenes Binding energy 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 Polybutenes
Binding energy
Physics
spellingShingle Polybutenes
Binding energy
Physics
David, Melanie
Roman, Tanglaw
Diño, Wilson A.
Nakanishi, Hiroshi
Kasai, Hideaki
Ando, Naoki
Naritomi, Masanori
Polybutylene terephthalate adhesion on metals: A density functional theory investigation
description We investigate the adhesion strength of poly(butylene terephthalate) or PBT on aluminum using density functional theory based energy calculations on periodic models. Instead of dealing with a bigger polymer system, we considered, as a first step, a small scale configuration to examine the key point of adhesion between PBT and Al surface. We placed the PBT monomer horizontally and vertically on aluminum surface. We also considered placing aluminum on top of the bulk PBT. By calculating the total energy of the system when PBT monomer approaches aluminum surface and comparing them with their energies when they are isolated, we obtain the binding energy of PBT on aluminum surface. The adhesion is stronger when the PBT monomer is oriented vertically than horizontally. Strong binding is also observed when the aluminum atom is placed on bulk PBT.
format text
author David, Melanie
Roman, Tanglaw
Diño, Wilson A.
Nakanishi, Hiroshi
Kasai, Hideaki
Ando, Naoki
Naritomi, Masanori
author_facet David, Melanie
Roman, Tanglaw
Diño, Wilson A.
Nakanishi, Hiroshi
Kasai, Hideaki
Ando, Naoki
Naritomi, Masanori
author_sort David, Melanie
title Polybutylene terephthalate adhesion on metals: A density functional theory investigation
title_short Polybutylene terephthalate adhesion on metals: A density functional theory investigation
title_full Polybutylene terephthalate adhesion on metals: A density functional theory investigation
title_fullStr Polybutylene terephthalate adhesion on metals: A density functional theory investigation
title_full_unstemmed Polybutylene terephthalate adhesion on metals: A density functional theory investigation
title_sort polybutylene terephthalate adhesion on metals: a density functional theory investigation
publisher Animo Repository
publishDate 2006
url https://animorepository.dlsu.edu.ph/faculty_research/4561
_version_ 1767196110163542016