Details
| Original language | English |
|---|---|
| Pages (from-to) | 14557-14563 |
| Number of pages | 7 |
| Journal | Journal of Physical Chemistry B |
| Volume | 110 |
| Issue number | 30 |
| Early online date | 13 Jul 2006 |
| Publication status | Published - 3 Aug 2006 |
| Externally published | Yes |
Abstract
We present first principles molecular dynamics simulations of stretched siloxane oligomers in an environment representative of that present in single molecule atomic force microscopy experiments. We determine that the solvent used (hexamethyldisiloxane) does not influence the stretching of the siloxane in the high force regime or the rupture process, but trace amounts of water can induce rupture before the maximum siloxane extension has been attained. This would result in a significantly lower rupture force. The simulations show that the rupture of a covalent bond through a reaction with a molecule from the environment, which would not normally occur between the species when the polymer is not stressed, is possible, opening a route to mechanically induced chemical reactions. The attack of the normally hydrophobic siloxane by water when it is stretched has wider implications for the material failure under tensile stress, where trace amounts of water could induce tearing of the material.
ASJC Scopus subject areas
- Chemistry(all)
- Physical and Theoretical Chemistry
- Materials Science(all)
- Surfaces, Coatings and Films
- Materials Science(all)
- Materials Chemistry
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In: Journal of Physical Chemistry B, Vol. 110, No. 30, 03.08.2006, p. 14557-14563.
Research output: Contribution to journal › Article › Research › peer review
}
TY - JOUR
T1 - Modified chemistry of siloxanes under tensile stress
T2 - Interaction with environment
AU - Lupton, Elizabeth M.
AU - Achenbach, Frank
AU - Weis, Johann
AU - Bräuchle, Christoph
AU - Frank, Irmgard
PY - 2006/8/3
Y1 - 2006/8/3
N2 - We present first principles molecular dynamics simulations of stretched siloxane oligomers in an environment representative of that present in single molecule atomic force microscopy experiments. We determine that the solvent used (hexamethyldisiloxane) does not influence the stretching of the siloxane in the high force regime or the rupture process, but trace amounts of water can induce rupture before the maximum siloxane extension has been attained. This would result in a significantly lower rupture force. The simulations show that the rupture of a covalent bond through a reaction with a molecule from the environment, which would not normally occur between the species when the polymer is not stressed, is possible, opening a route to mechanically induced chemical reactions. The attack of the normally hydrophobic siloxane by water when it is stretched has wider implications for the material failure under tensile stress, where trace amounts of water could induce tearing of the material.
AB - We present first principles molecular dynamics simulations of stretched siloxane oligomers in an environment representative of that present in single molecule atomic force microscopy experiments. We determine that the solvent used (hexamethyldisiloxane) does not influence the stretching of the siloxane in the high force regime or the rupture process, but trace amounts of water can induce rupture before the maximum siloxane extension has been attained. This would result in a significantly lower rupture force. The simulations show that the rupture of a covalent bond through a reaction with a molecule from the environment, which would not normally occur between the species when the polymer is not stressed, is possible, opening a route to mechanically induced chemical reactions. The attack of the normally hydrophobic siloxane by water when it is stretched has wider implications for the material failure under tensile stress, where trace amounts of water could induce tearing of the material.
UR - http://www.scopus.com/inward/record.url?scp=33748356722&partnerID=8YFLogxK
U2 - 10.1021/jp0607059
DO - 10.1021/jp0607059
M3 - Article
AN - SCOPUS:33748356722
VL - 110
SP - 14557
EP - 14563
JO - Journal of Physical Chemistry B
JF - Journal of Physical Chemistry B
SN - 1520-6106
IS - 30
ER -