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.

  1. 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.
  2. Produce dissociation of bonds in the molecules with larger energy.
  3. Diffuse the dissociated species into the bulk.
  4. 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.

  • 1
    $\begingroup$ What type of radiation/ionization are you trying to simulate? $\endgroup$ Commented Jun 1, 2020 at 10:30
  • $\begingroup$ @taciteloquence UV photons and Electrons. $\endgroup$
    – Cavenfish
    Commented Jun 2, 2020 at 19:09

1 Answer 1


Speculation: If there are not predefined routines in MD for this, you might be able to get some pretty useful results by equilibrating the molecule as usual and then just manually (for example) removing an electron to simulate the molecule being ionized. This may not be super physically realistic, but it might get you some of the answers you need.


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