Radial doses around energetic ion tracks and the onset of shock waves on the nanoscale

Abstract: Energetic ions lose their energy in tissue mainly by ionising its molecules. This produces secondary electrons which transport this energy radially away from the ion path. The ranges of most of these electrons do not exceed a few nanometres, therefore large energy densities (radial doses) are produced within a narrow region around the ion trajectory. Large energy density gradients correspond to large pressure gradients and this brings about shock waves propagating away from the ion path. Previous works have studied these waves by molecular dynamics (MD) simulations investigating their damaging effects on DNA molecules. However, these simulations where performed assuming that all energy lost by ions is deposited uniformly in thin cylinders around their path. In the present work, the radial dose distributions, calculated by solving the diffusion equation for the low energy electrons and complemented with a semi-empirical inclusion of more energetic δ-electrons, are used to set up initial conditions for the shock wave simulation. The effect of these energy distributions vs. stepwise energy distributions in tracks on the strength of shock waves induced by carbon ions both in the Bragg peak region and out of it is studied by MD simulations