Details
| Original language | English |
|---|---|
| Title of host publication | High Performance Computing in Science and Engineering, Garching/Munich 2007 - Transactions of the 3rd Joint HLRB and KONWIHR Status and Result Workshop |
| Publisher | Kluwer Academic Publishers |
| Pages | 165-172 |
| Number of pages | 8 |
| ISBN (electronic) | 978-3-540-69182-2 |
| ISBN (print) | 978-3-540-69181-5 |
| Publication status | Published - 2009 |
| Event | 2007 3rd Joint HLRB and KONWIHR Result and Reviewing Workshop - Garching/Munich, Germany Duration: 3 Dec 2007 → 4 Dec 2007 |
Publication series
| Name | High Performance Computing in Science and Engineering, Garching/Munich 2007 - Transactions of the 3rd Joint HLRB and KONWIHR Status and Result Workshop |
|---|
Abstract
We summarize the results of Car-Parrinello molecular dynamics simulations which model the rupture of a covalent bond in a single molecule atomic force microscopy (AFM) experiment. In our simulations we consider various parameters which could influence the rupture process in an experimental environment and predict that the measured rupture force is most likely to correspond to the bond between the molecule under study and the substrate. Our results are essential for the interpretation of the experiments, and possible repercussions for material failure in adhesive systems are discussed.
ASJC Scopus subject areas
- Computer Science(all)
- Computer Science Applications
Cite this
- Standard
- Harvard
- Apa
- Vancouver
- BibTeX
- RIS
High Performance Computing in Science and Engineering, Garching/Munich 2007 - Transactions of the 3rd Joint HLRB and KONWIHR Status and Result Workshop. Kluwer Academic Publishers, 2009. p. 165-172 (High Performance Computing in Science and Engineering, Garching/Munich 2007 - Transactions of the 3rd Joint HLRB and KONWIHR Status and Result Workshop).
Research output: Chapter in book/report/conference proceeding › Conference contribution › Research › peer review
}
TY - GEN
T1 - Probing the mechanical strength of chemical bonds by stretching single molecules
AU - Lupton, Elizabeth M.
AU - Frank, Irmgard
PY - 2009
Y1 - 2009
N2 - We summarize the results of Car-Parrinello molecular dynamics simulations which model the rupture of a covalent bond in a single molecule atomic force microscopy (AFM) experiment. In our simulations we consider various parameters which could influence the rupture process in an experimental environment and predict that the measured rupture force is most likely to correspond to the bond between the molecule under study and the substrate. Our results are essential for the interpretation of the experiments, and possible repercussions for material failure in adhesive systems are discussed.
AB - We summarize the results of Car-Parrinello molecular dynamics simulations which model the rupture of a covalent bond in a single molecule atomic force microscopy (AFM) experiment. In our simulations we consider various parameters which could influence the rupture process in an experimental environment and predict that the measured rupture force is most likely to correspond to the bond between the molecule under study and the substrate. Our results are essential for the interpretation of the experiments, and possible repercussions for material failure in adhesive systems are discussed.
UR - http://www.scopus.com/inward/record.url?scp=84897707626&partnerID=8YFLogxK
U2 - 10.1007/978-3-540-69182-2_13
DO - 10.1007/978-3-540-69182-2_13
M3 - Conference contribution
AN - SCOPUS:84897707626
SN - 978-3-540-69181-5
T3 - High Performance Computing in Science and Engineering, Garching/Munich 2007 - Transactions of the 3rd Joint HLRB and KONWIHR Status and Result Workshop
SP - 165
EP - 172
BT - High Performance Computing in Science and Engineering, Garching/Munich 2007 - Transactions of the 3rd Joint HLRB and KONWIHR Status and Result Workshop
PB - Kluwer Academic Publishers
T2 - 2007 3rd Joint HLRB and KONWIHR Result and Reviewing Workshop
Y2 - 3 December 2007 through 4 December 2007
ER -