Stretching siloxanes: An ab initio molecular dynamics study
| Autor: | Elizabeth M. Lupton, Johann Weis, Christoph Bräuchle, Christel Nonnenberg, Irmgard Frank, Frank Achenbach |
|---|---|
| Rok vydání: | 2005 |
| Předmět: |
chemistry.chemical_classification
General Physics and Astronomy Ionic bonding Polymer Elastomer Ab initio molecular dynamics chemistry.chemical_compound Chemical bond chemistry Computational chemistry Chemical physics Molecular electronic structure Siloxane Molecule Physical and Theoretical Chemistry |
| Zdroj: | Chemical Physics Letters. 414:132-137 |
| ISSN: | 0009-2614 |
| DOI: | 10.1016/j.cplett.2005.07.118 |
| Popis: | We present an ab initio molecular dynamics study of siloxane elastomers placed under tensile stress for comparison with single molecule AFM experiments. Of particular interest is stress-induced chemical bond breaking in the high force regime, where a description of the molecular electronic structure is essential to determine the rupture mechanism. We predict an ionic mechanism for the bond breaking process with a rupture force of 4.4 nN for an isolated siloxane decamer pulled at a rate of 27.3 m/s and indicate lower values at experimental polymer lengths and pulling rates. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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