Time- and space-resolved Monte Carlo study of water radiolysis for photon, electron and ion irradiation

Time-dependent yields of the most important products of water radiolysis $$ {\text{e}}_{\rm {aq}}^-$$, •OH, H•, H3O+, H2, OH− and H2O2 have been calculated for 60Co-photons, electrons, protons, helium- and carbon-ions incident onto water. G values have been evaluated for the interval from 1 ps to 1 μs after initial energy deposition as a function of time, as well as after 1 ns and at the end of the chemical stage as a function of linear energy transfer (LET), covering an interval from approximately 0.2 up to 750 keV/μm by means of different particle types. In this work, the modules of the biophysical Monte Carlo track structure code PARTRAC dealing with the simulation of prechemical and chemical stages have been improved to extend interaction data sets for heavier ions. Among other newly selected parameter values, the thermalisation distance between the point of generation and hydration of subexcitation electrons has been adopted from recent data in the literature. As far as data from the literature are available, good agreement has been found with the calculated time- and LET-dependent yields in this work, supporting the selection of the revised parameter values.

[1]  J. LaVerne.  OH Radicals and Oxidizing Products in the Gamma Radiolysis of Water , 2000, Radiation research.

[2]  T. Kusama,et al.  Monte Carlo simulation of physicochemical processes of liquid water radiolysis. The effects of dissolved oxygen and OH scavenger. , 1997, Radiation and Environmental Biophysics.

[3]  T. Goulet,et al.  Monte Carlo simulation of fast electron and proton tracks in liquid water -- I. physical and physicochemical aspects , 1998 .

[4]  A. Elliot,et al.  Temperature dependence of g values for H2O and D2O irradiated with low linear energy transfer radiation , 1993 .

[5]  L. Kevan.  Geometrical structure of solvated electrons , 1981 .

[6]  Jean-Paul Jay-Gerin,et al.  High-LET radiolysis of liquid water with 1H+, 4He2+, 12C6+, and 20Ne9+ ions: effects of multiple ionization. , 2005, The journal of physical chemistry. A.

[7]  Harold A. Schwarz,et al.  Radical and molecular yields in water irradiated by .gamma.-rays and heavy ions , 1969 .

[8]  V. Wasselin-Trupin,et al.  Hydrogen peroxide yields in water radiolysis by high-energy ion beams at constant LET , 2002 .

[9]  W Friedland,et al.  Simulation of DNA fragment distributions after irradiation with photons , 1999, Radiation and environmental biophysics.

[10]  H. Paretzke,et al.  Simulation of light ion induced DNA damage patterns. , 2006, Radiation protection dosimetry.

[11]  F Ballarini,et al.  Stochastic aspects and uncertainties in the prechemical and chemical stages of electron tracks in liquid water: a quantitative analysis based on Monte Carlo simulations , 2000, Radiation and environmental biophysics.

[12]  J. LaVerne,et al.  Hydrogen Peroxide Production in the Radiolysis of Water with Heavy Ions , 1999 .

[13]  D. Liljequist.  A study of errors in trajectory simulation with relevance for 0.2 - 50 eV electrons in liquid water , 2008 .

[14]  M. Washio,et al.  Pulse-radiolysis study on the yield of hydrated electron at elevated temperatures , 1988 .

[15]  J. H. Hubbell,et al.  EPDL97: the evaluated photo data library `97 version , 1997 .

[16]  J A Gersh,et al.  Heavy ion track structure simulations in liquid water at relativistic energies. , 2006, Radiation protection dosimetry.

[17]  James E. Turner,et al.  Physical and Chemical Development of Electron Tracks in Liquid Water , 1983 .

[18]  R. H. Ritchie,et al.  Comparisons of Calculations with PARTRAC and NOREC: Transport of Electrons in Liquid Water , 2008, Radiation research.

[19]  Herwig G. Paretzke,et al.  Electron inelastic-scattering cross sections in liquid water , 1999 .

[20]  Myran C. Sauer,et al.  Theoretical Analysis of the LET Dependence of Transient Yields Observed in Pulse Radiolysis with Ion Beams , 1979 .

[21]  J. Turner,et al.  Track Structure Simulation and Determination of Product Yields in the Electron Radiolysis of Water Containing Various Solutes , 1994 .

[22]  John R. Miller,et al.  Yield and decay of the hydrated electron from 100 ps to 3 ns , 1976 .

[23]  H. Sims,et al.  Effect of radiation type in water radiolysis , 1981 .

[24]  M G Stabin,et al.  Monte Carlo simulation of diffusion and reaction in water radiolysis – a study of reactant `jump through' and jump distances , 1998, Radiation and environmental biophysics.

[25]  A. Kellerer,et al.  Further Development of the Variance-Covariance Method , 1990 .

[26]  Michaud,et al.  Total cross sections for slow-electron (1-20 eV) scattering in solid H2O. , 1987, Physical review. A, General physics.

[27]  Simon M. Pimblott,et al.  Stochastic Simulation of the Electron Radiolysis of Water and Aqueous Solutions , 1997 .

[28]  T. Goulet,et al.  Thermalization distances and times for subexcitation electrons in solid water , 1988 .

[29]  Simon M. Pimblott,et al.  Scavenger and time dependences of radicals and molecular products in the electron radiolysis of water : examination of experiments and models , 1991 .

[30]  Herwig G. Paretzke,et al.  Inelastic-collision cross sections of liquid water for interactions of energetic protons , 2000 .

[31]  J. H. Olson,et al.  Effects of pulse dose on hydrated electron decay kinetics in the pulse radiolysis of water. A computer modeling study , 1978 .

[32]  J. Jay-Gerin,et al.  Low-Energy Electron Penetration Range in Liquid Water , 2002, Radiation research.

[33]  B. Stevens,et al.  Progress in reaction kinetics , 1961 .

[34]  M. Prasad,et al.  Effect ion migration on recombination of subexcitation electrons in solid water , 1995 .

[35]  W. H. Hamill,et al.  Positive hole migration in pulse-irradiated water and heavy water , 1973 .

[36]  F. A. Smith,et al.  Calculation of initial and primary yields in the radiolysis of water , 1994 .

[37]  R. Cundall,et al.  Linear energy transfer (LET) effects in the radiation-induced inactivation of papain , 1977 .

[38]  Michaud,et al.  Absolute vibrational excitation cross sections for slow-electron (1-18 eV) scattering in solid H2O. , 1987, Physical review. A, General physics.

[39]  A. M. Stoneham.  Kinetics of Nonhomogeneous Processes: Ed. G.R. Freeman (John Wiley and Sons, New York, Chichester, 1987); Price: -P95.50 , 1987 .

[40]  A. Beaudré,et al.  Simulation of Space and Time Evolution of Radiolytic Species Induced by Electrons in Water , 1990 .

[41]  E. Hart,et al.  Yields and decay of the hydrated electron at times greater than 200 picoseconds , 1973 .

[42]  W. Burns,et al.  Radiation chemistry of high-temperature (300–410 °C) water. Part 1.—Reducing products from gamma radiolysis , 1981 .

[43]  RBE, LET, and z /β α , 1970 .

[44]  Peter Jacob,et al.  Simulation of DNA Damage after Proton Irradiation , 2003, Radiation research.

[45]  Wesley E. Bolch,et al.  Studies to link the basic radiation physics and chemistry of liquid water , 1988 .

[46]  I. G. Kaplan,et al.  Simulation of the primary stage of liquid water radiolysis , 1990 .

[47]  G. Buxton,et al.  Critical Review of rate constants for reactions of hydrated electrons, hydrogen atoms and hydroxyl radicals (⋅OH/⋅O− in Aqueous Solution , 1988 .

[48]  H. Berg.  Random Walks in Biology , 2018 .

[49]  H. Paretzke,et al.  First steps towards systems radiation biology studies concerned with DNA and chromosome structure within living cells , 2008, Radiation and environmental biophysics.

[50]  J. Jay-Gerin,et al.  Monte Carlo Calculation of the Primary Radical and Molecular Yields of Liquid Water Radiolysis in the Linear Energy Transfer Range 0.3–6.5 keV/μm: Application to 137Cs Gamma Rays1 , 2001 .

[51]  F Ballarini,et al.  Modelling study on the protective role of OH radical scavengers and DNA higher‐order structures in induction of single‐ and double‐strand break by gamma‐radiation , 2003, International journal of radiation biology.

[52]  T. Goulet,et al.  Monte Carlo simulation of fast electron and proton tracks in liquid water -- II. nonhomogeneous chemistry , 1998 .

[53]  S. Pimblott,et al.  Diffusion-kinetic theories for LET effects on the radiolysis of water , 1994 .

[54]  H. Paretzke,et al.  Calculated DNA double-strand break and fragmentation yields after irradiation with He ions , 2005 .

[55]  G. Buxton.  Nanosecond pulse radiolysis of aqueous solutions containing proton and hydroxyl radical scavengers , 1972, Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences.

[56]  T. Kusama,et al.  Monte Carlo simulation of physicochemical processes of liquid water radiolysis , 1997 .