Mechanochemistry Activated by Confinement- and Shear-Induced Molecular Distortion

Area of Science:

• Chemistry
• Materials Science
• Physics

Background:

• Mechanochemical activation directly couples mechanical force with chemical reactions.
• Applied force distorts reactant molecules, altering their equilibrium geometries.
• Understanding force-induced changes to potential energy surfaces is crucial for predicting reaction rates.

Purpose of the Study:

• To review theoretical frameworks for reaction coordinates under force.
• To summarize experimental and computational studies on mechanochemical activation.
• To advocate for integrated multiscale strategies for mechanochemical systems.

Main Methods:

• Theoretical framework for reaction coordinates.
• Experimental studies (macroscopic parameters).
• Molecular dynamics simulations (bulk and local distortion).
• Quantum chemical calculations (electronic structure and energy changes).

Main Results:

• Mechanochemical activation involves molecular distortion via applied force.
• Different methods offer unique insights but have limitations.
• Integrated multiscale approaches are needed to bridge macroscopic inputs and molecular changes.

Conclusions:

• Multiscale strategies coupling experiments and simulations are essential.
• These strategies can enable predictive design rules for mechanochemical systems.
• Understanding force-induced reaction coordinate changes is a key challenge.