Efficient end-to-end simulation of time-dependent coherent X-ray scattering experiments

Goel, Himanshu; Chubar, Oleg; Li, Ruizi; Wiegart, Lutz; Rakitin, Max; Fluerasu, Andrei

doi:10.1107/S1600577524001267

Title: Efficient end-to-end simulation of time-dependent coherent X-ray scattering experiments

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Abstract

Physical optics simulations for beamlines and experiments allow users to test experiment feasibility and optimize beamline settings ahead of beam time in order to optimize valuable beam time at synchrotron light sources like NSLS-II. Further, such simulations also help to develop and test experimental data processing methods and software in advance. The Synchrotron Radiation Workshop ( SRW ) software package supports such complex simulations. We demonstrate how recent developments in SRW significantly improve the efficiency of physical optics simulations, such as end-to-end simulations of time-dependent X-ray photon correlation spectroscopy experiments with partially coherent undulator radiation (UR). The molecular dynamics simulation code LAMMPS was chosen to model the sample: a solution of silica nanoparticles in water at room temperature. Real-space distributions of nanoparticles produced by LAMMPS were imported into SRW and used to simulate scattering patterns of partially coherent hard X-ray UR from such a sample at the detector. The partially coherent UR illuminating the sample can be represented by a set of orthogonal coherent modes obtained by simulation of emission and propagation of this radiation through the coherent hard X-ray (CHX) scattering beamline followed by a coherent-mode decomposition. GPU acceleration is added for several key functions of SRW used inmore »« less

Authors:

Goel, Himanshu; Chubar, Oleg; Li, Ruizi;

;

Publication Date:: Fri Mar 22 00:00:00 EDT 2024

Sponsoring Org.:: USDOE

OSTI Identifier:: 2326253

Grant/Contract Number:: SC0012704; PS-017

Resource Type:: Published Article

Journal Name:: Journal of Synchrotron Radiation (Online)

Additional Journal Information:: Journal Name: Journal of Synchrotron Radiation (Online) Journal Volume: 31 Journal Issue: 3; Journal ID: ISSN 1600-5775

Publisher:: International Union of Crystallography (IUCr)

Country of Publication:: Denmark

Language:: English

Citation Formats


                    Goel, Himanshu, Chubar, Oleg, Li, Ruizi, Wiegart, Lutz, Rakitin, Max, and Fluerasu, Andrei. Efficient end-to-end simulation of time-dependent coherent X-ray scattering experiments.  Denmark: N. p., 2024. 
Web.  doi:10.1107/S1600577524001267.

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                    Goel, Himanshu, Chubar, Oleg, Li, Ruizi, Wiegart, Lutz, Rakitin, Max, & Fluerasu, Andrei. Efficient end-to-end simulation of time-dependent coherent X-ray scattering experiments.  Denmark.  https://doi.org/10.1107/S1600577524001267

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                    Goel, Himanshu, Chubar, Oleg, Li, Ruizi, Wiegart, Lutz, Rakitin, Max, and Fluerasu, Andrei. Fri .  
"Efficient end-to-end simulation of time-dependent coherent X-ray scattering experiments".  Denmark.  https://doi.org/10.1107/S1600577524001267.

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@article{osti_2326253,

  title        = {Efficient end-to-end simulation of time-dependent coherent X-ray scattering experiments},

  author       = {Goel, Himanshu and Chubar, Oleg and Li, Ruizi and Wiegart, Lutz and Rakitin, Max and Fluerasu, Andrei},

  abstractNote = {Physical optics simulations for beamlines and experiments allow users to test experiment feasibility and optimize beamline settings ahead of beam time in order to optimize valuable beam time at synchrotron light sources like NSLS-II. Further, such simulations also help to develop and test experimental data processing methods and software in advance. The Synchrotron Radiation Workshop ( SRW ) software package supports such complex simulations. We demonstrate how recent developments in SRW significantly improve the efficiency of physical optics simulations, such as end-to-end simulations of time-dependent X-ray photon correlation spectroscopy experiments with partially coherent undulator radiation (UR). The molecular dynamics simulation code LAMMPS was chosen to model the sample: a solution of silica nanoparticles in water at room temperature. Real-space distributions of nanoparticles produced by LAMMPS were imported into SRW and used to simulate scattering patterns of partially coherent hard X-ray UR from such a sample at the detector. The partially coherent UR illuminating the sample can be represented by a set of orthogonal coherent modes obtained by simulation of emission and propagation of this radiation through the coherent hard X-ray (CHX) scattering beamline followed by a coherent-mode decomposition. GPU acceleration is added for several key functions of SRW used in propagation from sample to detector, further improving the speed of the calculations. The accuracy of this simulation is benchmarked by comparison with experimental data.},

  doi          = {10.1107/S1600577524001267},

  journal      = {Journal of Synchrotron Radiation (Online)},

  number       = 3,

  volume       = 31,

  place        = {Denmark},

  year         = {Fri Mar 22 00:00:00 EDT 2024},

  month        = {Fri Mar 22 00:00:00 EDT 2024}

}

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