Advanced Photon Source

An Office of Science National User Facility

Simulation Tools in Synchrotron Radiation Scientific Research: From Software Engineering Concepts to Analysis of Experimental Data

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Luca Rebuffi, Elettra-Sincrotrone Trieste S.C.p.A.
Jonathan Lang
Start Date: 
Monday, December 11, 2017
Start Time: 
2:00 p.m.

Reliable and robust beamline design is nowadays based on sophisticated computer simulations only possible by lumping together different simulation tools. The evolution of the hardware platforms, the modernization of the software tools, the access to the codes of a large number of people and the popularization of the open source software for scientific applications drove us to design OASYS (ORange SYnchrotron Suite), a completely new, intuitive and very-easy-to-use graphical environment for modelling X-ray experiments.

The OASYS suite drives several simulation tools providing new mechanisms of interoperability and communication within the same software environment. OASYS has been successfully used during the conceptual design of many beamline and optical designs for the ESRF and Elettra-Sincrotrone Trieste upgrades.

Simulation tools in charge of modelling the beamline source and optics usually stop at the sample, providing information on beam size, divergence, energy spread, and sometimes also polarization or coherence. Data analysis often starts with a good description of the sample, whereas the X-ray beam is less characterized. We tried to bridge these two worlds, create a communication channel connecting an accurate and detailed simulation of the beamline optics with the sample’s features, and describe how all is affected by the beam characteristics. The approach is applied to a popular technique, powder diffraction, and shows a new and general way of assessing the contribution of instrumental broadening to synchrotron radiation data, based on ab-initio simulations. The results will be discussed by showing comparison between experimental and calculated instrumental profile function and a possible application to the analysis of experimental data.

The ultimate goal is to enable virtual experiments, where the simulation includes all stages from the production of the X-rays to the experimental results for a particular sample.

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