Journal article

Hybrid Plasma/Molecular-Dynamics Approach for Efficient XFEL Radiation Damage Simulations

Alexander Kozlov, Andrew Martin, Harry M Quiney

Crystals | MDPI | Published : 2020


X-ray free-electron laser pulses initiate a complex series of changes to the electronic and nuclear structure of matter on femtosecond timescales. These damage processes include widespread ionization, the formation of a quasi-plasma state and the ultimate explosion of the sample due to Coulomb forces. The accurate simulation of these dynamical effects is critical in designing feasible XFEL experiments and interpreting the results. Current molecular dynamics simulations are, however, computationally intensive, particularly when they treat unbound electrons as classical point particles. On the other hand, plasma simulations are computationally efficient but do not model atomic motion. Here we ..

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Awarded by Australian Research Council

Funding Acknowledgements

This work was funded by the Australian Research Council through the Centre of Excellence for Advanced Molecular Imaging. A.M. acknowledges funding from the Australian Research Council Discovery Project grant (DP190103027).