Monte Carlo track structure

Data from authors Monte Carlo track structure calculations. For a nucleus 10- rm diameter. 

The Monte Carlo track structure code kurbuc simulates electron tracks in water vapor for initial electron energies 10 eV-10 MeV [174]. The code kurbuc provides all coordinates of... 

Nikjoo H, Charlton DE, Goodhead DT (1994). Monte Carlo track structure studies of energy deposition and calculation of initial DSB and RBE. Ad Space Res 14 161—180. 

Nikjoo H., O Neill P., Terrissol M., Goodhead D.T., Quantitative modelling of DNA damage using Monte Carlo track structure method, Radiat. Environ. Biophys., 1999,38,31-38. 

Uehara S., Nikjoo H., Goodhead D.T., Comparison and Assessment of Electron Cross Sections for Monte Carlo Track Structure Codes, Radiat. Res., 1999,152,202-213. 

Ab initio methods allow the nature of active sites to be elucidated and the influence of supports or solvents on the catalytic kinetics to be predicted. Neurock and coworkers have successfully coupled theory with atomic-scale simulations and have tracked the molecular transformations that occur over different surfaces to assess their catalytic activity and selectivity [95-98]. Relevant examples are the Pt-catalyzed NO decomposition and methanol oxidation. In case of NO decomposition, density functional theory calculations and kinetic Monte Carlo simulations substantially helped to optimize the composition of the nanocatalyst by alloying Pt with Au and creating a specific structure of the PtgAu7 particles. In catalytic methanol decomposition the elementary pathways were identified... 

Monte Carlo methods, direct tracking methods, and vertex models, where the evolution of the two-dimensional grain structure is described in terms of the motion of the vertices. After initial transients, all of these simulations exhibit statistical self-similarity during growth and an average grain area that increases linearly with time according to Eq. 15.35. 

Several methods have been published to simulate the time-evolution of an ionization track in water. Monte Carlo (with the IRT method or step-by-step) and deterministic programs including spur diffusion are the main approaches. With the large memory and powerful computer now available, simulation has become more efficient. The modeling of a track structure and reactivity is more and more precise and concepts can now be embedded in complex simulation programs. Therefore corrections of rate constants with high concentrations of solutes in the tracks and the concept of multiple ionizations have improved the calculation of G-values and their dependence on time. 

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