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Probing the Mechanical Strength of Chemical Bonds by Stretching Single Molecules

In: High Performance Computing in Science and Engineering, Garching/Munich 2007

Author

Listed:
  • Elizabeth M. Lupton

    (Ludwig-Maximilians-Universität München, Department Chemie und Biochemie)

  • Irmgard Frank

    (Ludwig-Maximilians-Universität München, Department Chemie und Biochemie)

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.

Suggested Citation

  • Elizabeth M. Lupton & Irmgard Frank, 2009. "Probing the Mechanical Strength of Chemical Bonds by Stretching Single Molecules," Springer Books, in: Siegfried Wagner & Matthias Steinmetz & Arndt Bode & Matthias Brehm (ed.), High Performance Computing in Science and Engineering, Garching/Munich 2007, pages 165-172, Springer.
    • Handle: RePEc:spr:sprchp:978-3-540-69182-2_13
    DOI: 10.1007/978-3-540-69182-2_13
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