Hybrid Plasma/Molecular-Dynamics Approach for Efficient XFEL Radiation Damage Simulations
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 force...
Main Authors: | , , |
---|---|
Format: | Article |
Language: | English |
Published: |
MDPI AG
2020-06-01
|
Series: | Crystals |
Subjects: | |
Online Access: | https://www.mdpi.com/2073-4352/10/6/478 |
id |
doaj-ee339318aa604ef39d5a3fa66ad5f81a |
---|---|
record_format |
Article |
spelling |
doaj-ee339318aa604ef39d5a3fa66ad5f81a2020-11-25T04:01:41ZengMDPI AGCrystals2073-43522020-06-011047847810.3390/cryst10060478Hybrid Plasma/Molecular-Dynamics Approach for Efficient XFEL Radiation Damage SimulationsAlexander Kozlov0Andrew V. Martin1Harry M. Quiney2ARC Centre of Excellence in Advanced Molecular Imaging, School of Physics, University of Melbourne, Parkville VIC 3010, AustraliaSchool of Science, RMIT University, Melbourne VIC 3001, AustraliaARC Centre of Excellence in Advanced Molecular Imaging, School of Physics, University of Melbourne, Parkville VIC 3010, AustraliaX-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.https://www.mdpi.com/2073-4352/10/6/478free-electron laserradiation damagesimulation |
collection |
DOAJ |
language |
English |
format |
Article |
sources |
DOAJ |
author |
Alexander Kozlov Andrew V. Martin Harry M. Quiney |
spellingShingle |
Alexander Kozlov Andrew V. Martin Harry M. Quiney Hybrid Plasma/Molecular-Dynamics Approach for Efficient XFEL Radiation Damage Simulations Crystals free-electron laser radiation damage simulation |
author_facet |
Alexander Kozlov Andrew V. Martin Harry M. Quiney |
author_sort |
Alexander Kozlov |
title |
Hybrid Plasma/Molecular-Dynamics Approach for Efficient XFEL Radiation Damage Simulations |
title_short |
Hybrid Plasma/Molecular-Dynamics Approach for Efficient XFEL Radiation Damage Simulations |
title_full |
Hybrid Plasma/Molecular-Dynamics Approach for Efficient XFEL Radiation Damage Simulations |
title_fullStr |
Hybrid Plasma/Molecular-Dynamics Approach for Efficient XFEL Radiation Damage Simulations |
title_full_unstemmed |
Hybrid Plasma/Molecular-Dynamics Approach for Efficient XFEL Radiation Damage Simulations |
title_sort |
hybrid plasma/molecular-dynamics approach for efficient xfel radiation damage simulations |
publisher |
MDPI AG |
series |
Crystals |
issn |
2073-4352 |
publishDate |
2020-06-01 |
description |
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. |
topic |
free-electron laser radiation damage simulation |
url |
https://www.mdpi.com/2073-4352/10/6/478 |
work_keys_str_mv |
AT alexanderkozlov hybridplasmamoleculardynamicsapproachforefficientxfelradiationdamagesimulations AT andrewvmartin hybridplasmamoleculardynamicsapproachforefficientxfelradiationdamagesimulations AT harrymquiney hybridplasmamoleculardynamicsapproachforefficientxfelradiationdamagesimulations |
_version_ |
1724445640325332992 |