SIMEX overview This project has received funding from the European - - PowerPoint PPT Presentation

This project has received funding from the European Union’s Horizon 2020 research and innovatjon programme under grant agreement No 654220

SIMEX overview

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Carsten Fortmann-Grote European XFEL Hamburg This project has received funding from the European Union’s Horizon 2020 research and innovatjon programme under grant agreement No 654220

Convergence of science and technology at optical laser and x-ray laboratories

• Photon facilities combine x-ray and optical laser sources to provide

an up-to-date research infrastructure:

➔ Pump-probe techniques ➔ Creation of extreme states of matter ➔ Sample control and characterization ➔ Laser driven x-ray sources

• Ultra-short & ultra-intense pulses of x-rays and optical laser light

➔ Common technological challenges:

• Pulse control and characterization
• Data acquisition
• Sample/target delivery
• Theory and simulations of complex experiments

➔ New research opportunities for two (one?) scientific communities.

ESRF MAX IV

• Eu. XFEL

SwissFEL FLASH HZDR ELI PETRA 3

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Carsten Fortmann-Grote European XFEL Hamburg This project has received funding from the European Union’s Horizon 2020 research and innovatjon programme under grant agreement No 654220

11 partner institutes from 7 countries collaborate in the EU Horizon 2020 project EUCALL (2015-18)

Collaboration on common methodologies and research opportunities

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Carsten Fortmann-Grote European XFEL Hamburg This project has received funding from the European Union’s Horizon 2020 research and innovatjon programme under grant agreement No 654220

7 work packages address problems and research

• pportunities common to x-ray and optical laser community
• WP 1 – Management of the EUCALL Project
• WP 2 – Dissemination and Outreach
• WP 3 – Synergy of Advanced Laser Light Sources
• WP 4 – SIMEX: Simulation of Experiments

➔

Start-to-end simulation platform for photon-science experiments

• WP 5 – UFDAC: Ultra-fast Data Acquisition

➔

Data processing for femtosecond and attosecond pulsed photon sources

• WP 6 – HIREP: High Repetition Rate Sample Delivery

➔

Integrated concept for decentralized sample characterization and fast sample positioning

• WP 7 – PUCCA: Pulse Control and Characterization

➔

Pulse arrival time measurement, wavefront sensor, transparent intensity monitor

This project has received funding from the European Union’s Horizon 2020 research and innovatjon programme under grant agreement No 654220

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, European XFEL, 5/24/18

SIMEX' objective

Photon Source XFEL Synchrotron Optjcal Laser Pump-probe Photon propagatjon Lenses Mirrors Apertures Gratjngs Monochromators Coherent, incoherent Photon Data Analysis Structure determinatjon Electronic structure Transport Relaxatjon & Thermodynamics Target/Sample Atoms, molecules, clusters Solids, surfaces Liquids Plasmas Diagnostjcs Spectroscopy Difgractjon Scatuering

The key objective of SIMEX is to develop a simulation platform for users and facility operators to simulate experiments “from source to detector” at advanced light sources.

Yoon et al. Scientific Reports 6 24791 (2016) Fortmann-Grote et al. NOBUGS (2016) Fortmann-Grote et al. SPIE Proceedings (2017)

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Carsten Fortmann-Grote European XFEL Hamburg This project has received funding from the European Union’s Horizon 2020 research and innovatjon programme under grant agreement No 654220

SIMEX provides a software platform for start-to-end photon experiment simulations

Photon source Beamline optics Sample / Target Detector Diagnostics/ Analysis

SIMEX provides user interfaces to advanced simulation codes allowing facility users and operators to

• simulate measurable data
• optimize setups
• veto “bad” data

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Carsten Fortmann-Grote European XFEL Hamburg This project has received funding from the European Union’s Horizon 2020 research and innovatjon programme under grant agreement No 654220

SIMEX provides user interfaces and data formats for start-to-end photon experiment simulations

Photon source

• FEL
• Synchrotron
• Plasma source
• Optical Laser

Photon propagation

• Wave Optics
• Ray optics

Photon-Matter Interaction

• Molecular Dynamics
• Particle-In-Cell
• Radiation-Hydrodynamics

Data analysis

• Structure finding
• Dynamics
• Thermodynamics

Detector

• Pixel area detector
• Spectrometer

Photon scattering, emission, absorption Source radiation field Focus radiation field Sample trajectory

• Electronic structure
• Atom positions
• Density, temperature, pressure

Results Detector response Photon-Matter interaction products

• Scattered photons
• Emitted photons
• Secondaries (e-, ions)

Calculators: Scriptable (python) interfaces to advanced simulation codes Data interfaces using metadata standards

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Carsten Fortmann-Grote European XFEL Hamburg This project has received funding from the European Union’s Horizon 2020 research and innovatjon programme under grant agreement No 654220

SIMEX is developed as an opensource project on github

This project has received funding from the European Union’s Horizon 2020 research and innovatjon programme under grant agreement No 654220

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, European XFEL, 5/24/18

SIMEX is the nucleation point for a multiphysics, multiscale, interactive virtual science lab

SIMEX

Research Infrastructures Research Areas Data handling Visualization Frameworks User Interfaces HPC Validation

XFELs Synchrotrons Neutrons Electrons Optical Lasers Structure resolution Equation of State Energetics Ultrafast dynamics Disc I/O HDF5 Caching Database Archives 2D/3D static plots Interactive 4D simex_ platform Controls DAQ DAn Algorithms Simulation envs Batch (SLURM) GUI CLI Web frontend Interactive On demand Benchmark protocolls, standards, database Scriptable user interfaces Select

• exp. data

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Carsten Fortmann-Grote European XFEL Hamburg This project has received funding from the European Union’s Horizon 2020 research and innovatjon programme under grant agreement No 654220

We exploit SIMEX simulation capabilities in various scientific case studies

• Scientific exploitation of simulation capabilities is ongoing
• Coherent diffraction

➔ Pulse length dependence of data quality (SPB-

SFX@XFEL.EU)

➔ Validation against virus single particle data (AMO@LCLS) ➔ Validation against C60 serial crystallography data (CXI@LCLS)

• Short-pulse laser - plasma interction, imaging & scattering @

XFEL.EU

• Dynamic compression & x-ray probing @ ESRF
• Laser-wakefield acceleration and compact x-ray sources (ELI-

ALPS)