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

1
ARC Centre of Excellence in Advanced Molecular Imaging, School of Physics, University of Melbourne, Parkville VIC 3010, Australia
2
School of Science, RMIT University, Melbourne VIC 3001, Australia
*
Author to whom correspondence should be addressed.
Crystals 2020, 10(6), 478; https://doi.org/10.3390/cryst10060478
Received: 8 May 2020 / Revised: 29 May 2020 / Accepted: 30 May 2020 / Published: 4 June 2020
(This article belongs to the Special Issue Time Resolved Crystallography)
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 present a hybrid approach to XFEL damage simulation that combines molecular dynamics for the nuclear motion and plasma models to describe the evolution of the low-energy electron continuum. The plasma properties of the unbound electron gas are used to define modified inter-ionic potentials for the molecular dynamics, including Debye screening and drag forces. The hybrid approach is significantly faster than damage simulations that treat unbound electrons as classical particles, enabling simulations to be performed on large sample volumes. View Full-Text
Keywords: free-electron laser; radiation damage; simulation free-electron laser; radiation damage; simulation
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Kozlov, A.; Martin, A.V.; Quiney, H.M. Hybrid Plasma/Molecular-Dynamics Approach for Efficient XFEL Radiation Damage Simulations. Crystals 2020, 10, 478.

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