The Arrhenius constraint in bond/react command

Hi there,

I am currently using bond/react command to simulate polymer reactions.

According to the Arrhenius equation, I want to investigate the differences in reaction rates at two temperatures, 298K and 398K. Should I use the same reaction map file for both temperatures?

By doing so, it means that with the same values of pre-exponential factor (A) and activation energy (Ea), I can fit a k-T curve where the reaction rate constant (k) varies with temperature.

However, I have a doubt regarding the difference in thermal motion intensity at 298K and 398K. With a higher temperature, atoms involved in the reaction would collide more frequently. In this case, should I write two separate map files and set different values for A, so that the reaction rate constant (k) remains the same at both temperatures, while only the total number of collisions changes with temperature?

Best wishes,

You are unlikely to get much help with validating your choice of parameters on this forum. It is up to you to determine what is appropriate for your system.