I'm wondering if it is possible to simulate the chemical changes materials undergo when exposed to ionizing radiation for a finite period of time with Molecular Dynamics (MD) software. In principal this could be done with a few steps, although I'm not sure if these are implementable in current existing MD software.
- Give certain molecules in the track of the radiation (use another software to find out which molecules these are) an increased energy prior to the run.
- Produce dissociation of bonds in the molecules with larger energy.
- Diffuse the dissociated species into the bulk.
- Simulate the recombination of dissociated species with non-dissociated species.
I understand these steps may not be things that MD alone can do, but I'm not sure how else to effectively simulate such a process. I would be open to suggestions that require running simulation of different steps in different software packages. I decided to ask this here since I saw previously a post about calculating homolytic bond-dissociation energies and thought to myself; if that can be done then maybe this can give me a way to identify what bond-dissociations would happen during energy deposition via radiation, then maybe MD could simulate diffusion and recombination by simply minimizing the energy.
Ultimately, I was at a loss for how to do any of this and would greatly appreciate any suggestions.