Theoretical Approaches for Understanding the Interplay Between Stress and Chemical Reactivity

  • Gurpaul S. Kochhar
  • Gavin S. Heverly-Coulson
  • Nicholas J. Mosey
Part of the Topics in Current Chemistry book series (TOPCURRCHEM, volume 369)


The use of mechanical stresses to induce chemical reactions has attracted significant interest in recent years. Computational modeling can play a significant role in developing a comprehensive understanding of the interplay between stresses and chemical reactivity. In this review, we discuss techniques for simulating chemical reactions occurring under mechanochemical conditions. The methods described are broadly divided into techniques that are appropriate for studying molecular mechanochemistry and those suited to modeling bulk mechanochemistry. In both cases, several different approaches are described and compared. Methods for examining molecular mechanochemistry are based on exploring the force-modified potential energy surface on which a molecule subjected to an external force moves. Meanwhile, it is suggested that condensed phase simulation methods typically used to study tribochemical reactions, i.e., those occurring in sliding contacts, can be adapted to study bulk mechanochemistry.


Chemical simulation Mechanochemistry Modeling Tribochemistry 



Atomic force microscopy


Attachment point


Complete active space Møller–Plesset 2nd order perturbation theory


Complete active space self-consistent field


Car–Parrinello molecular dynamics


Density functional theory


External force is explicitly included


Force field


Force-modified potential energy surface


Generalized solid-state nudged elastic band


Intrinsic reaction coordinate


Molecular dynamics


Minimum energy path


Nudged elastic band


Potential energy surface


Pulling point


Quantum chemical


Quantum mechanics/molecular mechanics


Registry index


Steered molecular dynamics


Transition state



Financial support from the Natural Sciences and Engineering Research Council of Canada’s Discovery Grant Program is acknowledged. GSK is grateful for support from the Ontario Graduate Scholarship program.


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Copyright information

© Springer International Publishing Switzerland 2015

Authors and Affiliations

  • Gurpaul S. Kochhar
    • 1
  • Gavin S. Heverly-Coulson
    • 1
  • Nicholas J. Mosey
    • 1
  1. 1.Department of ChemistryQueen’s UniversityKingstonCanada

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