Pooja Bhat, Wafa Maftuhin, Michael Walter
Bond rupture under the action of external forces is induced by temperature fluctuations. We show that measured forces from single molecule force spectroscopy experiments can be predicted from two quantities describing the bond that are the barrier to break the bond in absence of force as well as the maximal force the bond can withstand. The former can be obtained by a force-free transition state calculation and the latter is determined by a simple constrained geometry simulates forces (COGEF) calculation. Considering experimental temperature and force loading rate allows the prediction of measured bond rupture forces from a closed expression with very good accuracy. This journal is © The Royal Society of Chemistry, 2026
FIT Freiburg Centre for Interactive Materials and Bioinspired Technologies, University of Freiburg, Freiburg, Germany; Cluster of Excellence LivMatS @ FIT, Freiburg, Germany; Universitas Negeri Surabaya, Surabaya, Indonesia; Fraunhofer IWM, MikroTribologie Centrum µTC, Freiburg, Germany
