First principles study of polymer-metal-metal-oxide adhesion

D. A. Drabold; J. B. Adams; D. C. Anderson; J. Kieffer

doi:10.1080/00218469308026570

First principles study of polymer-metal-metal-oxide adhesion

D. A. Drabold, J. B. Adams, D. C. Anderson, J. Kieffer

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

9 Scopus citations

Abstract

Ab initio, local orbital quantum molecular dynamics is used to study the binding of molecules and polymers to an aluminum and amorphous alumina surface. Specific examples are methane, ethylene, polyethylene and a poly(methyl-methacrylate) (PMMA) monomer on Al and PMMA on alumina. The hydrocarbons exhibit very little binding to Al, while we find that a clean Al surface strips the carbonyl oxygen from PMMA. For PMMA on alumina, a strong chemical bond is formed between the carbonyl group of PMMA and surface Al atoms for the alumina surface.

Original language	English (US)
Pages (from-to)	55-63
Number of pages	9
Journal	The Journal of Adhesion
Volume	42
Issue number	1-2
DOIs	https://doi.org/10.1080/00218469308026570
State	Published - Aug 1 1993
Externally published	Yes

Keywords

alumina
aluminum
chemisorption
local
orbital quantum molecular dynamics
physisorption
polyethylene
surface
theory

ASJC Scopus subject areas

Chemistry(all)
Mechanics of Materials
Surfaces and Interfaces
Surfaces, Coatings and Films
Materials Chemistry

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10.1080/00218469308026570

Cite this

@article{79ecb25859e844ddb03e98e6a012492c,

title = "First principles study of polymer-metal-metal-oxide adhesion",

abstract = "Ab initio, local orbital quantum molecular dynamics is used to study the binding of molecules and polymers to an aluminum and amorphous alumina surface. Specific examples are methane, ethylene, polyethylene and a poly(methyl-methacrylate) (PMMA) monomer on Al and PMMA on alumina. The hydrocarbons exhibit very little binding to Al, while we find that a clean Al surface strips the carbonyl oxygen from PMMA. For PMMA on alumina, a strong chemical bond is formed between the carbonyl group of PMMA and surface Al atoms for the alumina surface.",

keywords = "alumina, aluminum, chemisorption, local, orbital quantum molecular dynamics, physisorption, polyethylene, surface, theory",

author = "Drabold, {D. A.} and Adams, {J. B.} and Anderson, {D. C.} and J. Kieffer",

note = "Funding Information: We thank the Center for Computation of the Materials Research Laboratory at the University of Illinois for support under DOE grant DEFG02-91ER4.5439a nd the National Center for Supercomputing Applications for computational support of this research. This work was supported in part by the Federation for Advanced Materials Industries (FAMI). We acknowledge informative discussions with Professors Otto Sankey, Peter Fedders, Angus Rockett and Ralph Nuzzo. We are particularly grateful to Dr. S. Klemm for carrying out a Hartree-Fock relaxation of the PMMA monomer.",

year = "1993",

month = aug,

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doi = "10.1080/00218469308026570",

language = "English (US)",

volume = "42",

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journal = "Journal of Adhesion",

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T1 - First principles study of polymer-metal-metal-oxide adhesion

AU - Drabold, D. A.

AU - Adams, J. B.

AU - Anderson, D. C.

AU - Kieffer, J.

N1 - Funding Information: We thank the Center for Computation of the Materials Research Laboratory at the University of Illinois for support under DOE grant DEFG02-91ER4.5439a nd the National Center for Supercomputing Applications for computational support of this research. This work was supported in part by the Federation for Advanced Materials Industries (FAMI). We acknowledge informative discussions with Professors Otto Sankey, Peter Fedders, Angus Rockett and Ralph Nuzzo. We are particularly grateful to Dr. S. Klemm for carrying out a Hartree-Fock relaxation of the PMMA monomer.

PY - 1993/8/1

Y1 - 1993/8/1

N2 - Ab initio, local orbital quantum molecular dynamics is used to study the binding of molecules and polymers to an aluminum and amorphous alumina surface. Specific examples are methane, ethylene, polyethylene and a poly(methyl-methacrylate) (PMMA) monomer on Al and PMMA on alumina. The hydrocarbons exhibit very little binding to Al, while we find that a clean Al surface strips the carbonyl oxygen from PMMA. For PMMA on alumina, a strong chemical bond is formed between the carbonyl group of PMMA and surface Al atoms for the alumina surface.

AB - Ab initio, local orbital quantum molecular dynamics is used to study the binding of molecules and polymers to an aluminum and amorphous alumina surface. Specific examples are methane, ethylene, polyethylene and a poly(methyl-methacrylate) (PMMA) monomer on Al and PMMA on alumina. The hydrocarbons exhibit very little binding to Al, while we find that a clean Al surface strips the carbonyl oxygen from PMMA. For PMMA on alumina, a strong chemical bond is formed between the carbonyl group of PMMA and surface Al atoms for the alumina surface.

KW - alumina

KW - aluminum

KW - chemisorption

KW - local

KW - orbital quantum molecular dynamics

KW - physisorption

KW - polyethylene

KW - surface

KW - theory

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JO - Journal of Adhesion

JF - Journal of Adhesion

SN - 0021-8464

IS - 1-2

ER -

First principles study of polymer-metal-metal-oxide adhesion

Abstract

Keywords

ASJC Scopus subject areas

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