The temperature, pressure, and sliding velocity were all increased simultaneously to capture their combined effects on the reaction rate. Some previous NEMD simulations of mechanochemical reactions with ReaxFF have isolated the effects of temperature, pressure, and sliding by using separate phases of the simulations. The number of additive molecules in the NEMD simulations is finite, so separating the simulations into different phases (e.g. temperature) means that fewer molecules are available to react in any subsequent phases (e.g. sliding). Conversely, in experimental mechanochemistry studies, additive-containing lubricants are continuously entrained between the sliding surfaces, effectively providing an infinite number of additive molecules. Hence, in our NEMD simulations, we elected to increase the temperature, pressure, and sliding velocity to their target values concurrently. Chemical bonding information was output every 1.0 ps, using a bond order cutoff of 0.3 to identify covalent bonds. The choice of bond order cutoff only affects the post-processing analysis and does not influence the ReaxFF energy or force calculations during then NEMD simulations.