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 | |
| 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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Cite this
Drabold, D. A., Adams, J. B., Anderson, D. C., & Kieffer, J. (1993). First principles study of polymer-metal-metal-oxide adhesion. The Journal of Adhesion, 42(1-2), 55-63. https://doi.org/10.1080/00218469308026570