Details
| Original language | English |
|---|---|
| Article number | 125420 |
| Journal | Physical Review B - Condensed Matter and Materials Physics |
| Volume | 76 |
| Issue number | 12 |
| Publication status | Published - 18 Sept 2007 |
| Externally published | Yes |
Abstract
To gain insight into the molecular basis of failure processes in adhesives, we have performed a first-principles molecular dynamics study on siloxane oligomers adsorbed on a silica surface. We model covalent bond rupture in the high force regime of single molecule atomic force microscopy experiments where an elastomer is pulled from a substrate at constant velocity. Our system consists of covalent silicon-oxygen bonds which differ in the extent to which they are constrained by their location depending on whether they are in the elastomer, at the attachment or in the substrate. We find that the magnitude of the rupture force is dependent on whether the ruptured bond is in the polymer or at the attachment to the substrate. We determine a rupture force of 2.0 nN for an Si-O bond at the attachment when a polydimethylsiloxane hexamer is pulled from a β -cristobalite (100) slab.
ASJC Scopus subject areas
- Materials Science(all)
- Electronic, Optical and Magnetic Materials
- Physics and Astronomy(all)
- Condensed Matter Physics
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In: Physical Review B - Condensed Matter and Materials Physics, Vol. 76, No. 12, 125420, 18.09.2007.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Molecular origins of adhesive failure
T2 - Siloxane elastomers pulled from a silica surface
AU - Lupton, Elizabeth M.
AU - Achenbach, Frank
AU - Weis, Johann
AU - Bräuchle, Christoph
AU - Frank, Irmgard
PY - 2007/9/18
Y1 - 2007/9/18
N2 - To gain insight into the molecular basis of failure processes in adhesives, we have performed a first-principles molecular dynamics study on siloxane oligomers adsorbed on a silica surface. We model covalent bond rupture in the high force regime of single molecule atomic force microscopy experiments where an elastomer is pulled from a substrate at constant velocity. Our system consists of covalent silicon-oxygen bonds which differ in the extent to which they are constrained by their location depending on whether they are in the elastomer, at the attachment or in the substrate. We find that the magnitude of the rupture force is dependent on whether the ruptured bond is in the polymer or at the attachment to the substrate. We determine a rupture force of 2.0 nN for an Si-O bond at the attachment when a polydimethylsiloxane hexamer is pulled from a β -cristobalite (100) slab.
AB - To gain insight into the molecular basis of failure processes in adhesives, we have performed a first-principles molecular dynamics study on siloxane oligomers adsorbed on a silica surface. We model covalent bond rupture in the high force regime of single molecule atomic force microscopy experiments where an elastomer is pulled from a substrate at constant velocity. Our system consists of covalent silicon-oxygen bonds which differ in the extent to which they are constrained by their location depending on whether they are in the elastomer, at the attachment or in the substrate. We find that the magnitude of the rupture force is dependent on whether the ruptured bond is in the polymer or at the attachment to the substrate. We determine a rupture force of 2.0 nN for an Si-O bond at the attachment when a polydimethylsiloxane hexamer is pulled from a β -cristobalite (100) slab.
UR - http://www.scopus.com/inward/record.url?scp=34648840289&partnerID=8YFLogxK
U2 - 10.1103/PhysRevB.76.125420
DO - 10.1103/PhysRevB.76.125420
M3 - Article
AN - SCOPUS:34648840289
VL - 76
JO - Physical Review B - Condensed Matter and Materials Physics
JF - Physical Review B - Condensed Matter and Materials Physics
SN - 1098-0121
IS - 12
M1 - 125420
ER -