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

Area of Science:

• Computational physics
• X-ray science
• Materials science

Background:

• Physical optics simulations are crucial for optimizing synchrotron light source experiments.
• Efficient simulations reduce the need for extensive beam time and aid in developing data processing methods.
• The Synchrotron Radiation Workshop (SRW) software facilitates complex beamline and experiment simulations.

Purpose of the Study:

• To demonstrate recent SRW developments enhancing the efficiency of physical optics simulations.
• To showcase end-to-end simulations of time-dependent X-ray photon correlation spectroscopy (XPCS) experiments.
• To validate simulation accuracy against experimental data.

Main Methods:

• Utilized SRW for physical optics simulations of partially coherent undulator radiation (UR).
• Employed LAMMPS for molecular dynamics simulations of silica nanoparticles in water.
• Integrated LAMMPS output into SRW for simulating scattering patterns.
• Applied coherent-mode decomposition to represent partially coherent UR.
• Implemented GPU acceleration for key SRW propagation functions.

Main Results:

• Significantly improved efficiency in physical optics simulations.
• Successful end-to-end simulation of XPCS experiments with partially coherent UR.
• Demonstrated accurate simulation of scattering patterns from nanoparticle solutions.
• Achieved faster calculations through GPU acceleration.

Conclusions:

• Recent SRW developments substantially enhance simulation efficiency for complex X-ray experiments.
• The integrated simulation approach, combining LAMMPS and SRW with GPU acceleration, provides accurate and rapid results.
• These advancements optimize synchrotron beamline usage and accelerate experimental data analysis.