Monte Carlo simulation of water radiolysis for low-energy charged particles

The paper describes the development of chemical modules simulating the prechemical and chemical stages of charged particle tracks in pure liquid water. These calculations are based on our physical track structure codes for electrons and ions (KURBUC, LEPHIST and LEAHIST) which provide the initial spatial distribution of H2O+, H2O* and subexcitation electrons at approximately 10(-15) s. We considered 11 species and 26 chemical reactions. A step-by-step Monte Carlo approach was adopted for the chemical stage between 10(-12) s and 10(-6) s. The chemistry codes enabled to simulate the non-homogeneous chemistry that pertains to electron, proton and alpha-particle tracks of various linear energy transfers (LET). Time-dependent yields of chemical species produced by electrons and ions of different energies were calculated. The calculated primary yields (G values at 10(-6) s) of 2.80 for OH and 2.59 for e(aq)- for 1 MeV electrons are in good agreement with the published values. The calculated G values at 10(-6) s for a wide range LETs from of 0.2 to 235 keV microm(-1) were obtained. The calculations show the LET dependence for OH and H2O2. The electron penetration ranges were calculated in order to discuss the role of low energy electrons.