How to properly model a mechanochemical reaction of barium titanate and copper(II) complexes?
Reaction rates can be calculated from the Arrhenius equation $k=Ae^{E_a/RT}$ where $E_a$ is the activation energy found at the transition state. 

Please check out the Reference 1 for calculating transition states under force. Following is an excerpt from the paper (Ref.1):


  As a force is delivered to the mechanophore, the energy provided by the work can be quantified by $\Delta E =−F\Delta x$ where $\Delta E$ is the change in energy, $F$ is the amount of force applied, and $\Delta x$ is the change in distance over which the force is applied ($\Delta x$  in the examples of this article will correspond to the distance between the two atoms where the tensile force is applied…


We have recently developed a python version of the code.

Force can also be added along bonds to simulate ultrasound and we have some work in preparation showing this for polymers. Essentially ultrasound creates bubbles which pop and drag the polymer in opposite directions. 

References:


Allison G. Roessler, Paul M. Zimmerman, “Examining the Ways to Bend and Break Reaction Pathways Using Mechanochemistry,” J. Phys. Chem. C 2018, 122(12), 6996-7004 (https://doi.org/10.1021/acs.jpcc.8b00467).