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Updated: Jun 6, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
Published on: April 12, 2019
A model of carbon ion interactions in water using the classical trajectory Monte Carlo method
Thiansin Liamsuwan1, Shuzo Uehara, Dimitris Emfietzoglou
1Radiation Biophysics Group, Department of Oncology-Pathology, Karolinska Institutet, Stockholm SE-17176, Sweden. thiansin.liamsuwan@ki.se
Abstract:
In this paper, model calculations for interactions of C(6+) of energies from 1 keV u(-1) to 1 MeV u(-1) in water are presented. The calculations were carried out using the classical trajectory Monte Carlo method, taking into account the dynamic screening of the target core. The total cross sections (TCS) for electron capture and ionisation, and the singly and doubly differential cross sections (SDCS and DDCS) for ionisation were calculated for the five potential energy levels of the water molecule. The peaks in the DDCS for the electron capture to continuum and for the binary-encounter collision were obtained for 500-keV u(-1) carbon ions. The calculated SDCS agree reasonably well with the z(2) scaled proton data for 500 keV u(-1) and 1 MeV u(-1) projectiles, but a large deviation of up to 8-folds was observed for 100-keV u(-1) projectiles. The TCS for ionisation are in agreement with the values calculated from the first born approximation (FBA) at the highest energy region investigated, but become smaller than the values from the FBA at the lower-energy region.
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