PETRA III and PETRA IV at DESY Research opportunities for the Baltic Sea Region

Hans-Christian Wille DESY, Hamburg Baltic Science Network e-conference Symposium "Photon and Neutron Science in the Baltic Sea Region“, October 26-29, 2020 Campus Bahrenfeld

Accelerator-based X-Ray Free-Electron Laser fs dynamics of complex matter photon sources on the atomic scale

PETRA III Ada Yonath Hall

CXNS NanoLab PETRA III Paul Peter Ewald Hall CHyN HARBOR

PETRA III MPI-SD FLASH Synchrotron Radiation VUV & Soft X-ray of Highest Brightness Free-Electron Laser atomic structure of complex fs dynamics of complex matter matter (spectroscopy) 2 Outlook

• PETRA III / PETRA IV some features, scientific scope

• Some research examples /highlights

• Outlook PETRA IV - The call for Scientific Instrument Proposals

Baltic Science Network e-conference Symposium, Hans-Christian Wille, October 26-29, 2020 PETRA III fact sheet The PETRA III experimental hall „“ DESY’s Brilliant Synchrotron Radiation Source History of PETRA: 1978: PETRA I built for high-energy , first direct observation of the gluon 1988: PETRA II as pre-accelerator for HERA 2007: rebuild of PETRA as a 3. generation synchrotron radiation source (PETRA III) electron energy 6 GeV 2010: start of user operation with the first three stored current 100 / 120 mA (top-up) beamlines emittance (h × v) 1.2 nmrad × 10 pmrad 2013: all 15 beamlines fully operational in the circumference 2304 m experimental hall “Max v. Laue” photon energy range 250 eV - 150 keV Mar. 2014 - Apr. 2015: beamlines in operation 23 PETRA III Shutdown for extension project after the beamlines under construction 2 DORIS III shutdown beamlines still open 2 2016: PETRA III extension project starts users user operation (hours/year) 5000 operation with the first two beamlines bunch separation 192 ns or 16 ns

Baltic Science Network e-conference Symposium, Hans-Christian Wille, October 26-29, 2020 4 Verbundforschung P01: Dynamics beamline, IXS, NRS PETRA III P02.1: Powder diffraction & total scattering Beamlines P02.2: Extreme conditions P03: Micro-, nano-SAXS, WAXS (DESY, HZG) Max v. Laue Hall P04: Variable polarisation XUV Paul Peter Ewald Hall P05: Micro-, nano-tomography (HZG) P64 P65 P06: Hard X-ray micro-, nanoprobe

P07: High-energy materials sci. (HZG, DESY) P08: High-resolution diffraction P62 P09: Resonant scattering/diffraction P61 (HZG,DESY) P10: Coherence applications P11: Bioimaging/diffraction P12: BioSAXS (EMBL) Ada Yonath Hall P61: High-energy wiggler beamline (HZG, DESY commissioning) P13/14: MX (EMBL) P22 P21

P24 P62: Small-angle X-ray scattering P23 P21: Swedish materials science beamline (construction, commissioning) P21.1 High-energy broad band diffraction P21.2 High-energy diffraction and imaging P63: MPG catalysis (in planning) P22: Hard X-ray photoelectron spectroscopy P64: Advanced XAFS

P23: In-situ and nano diffraction beamline (KIT) P65: Applied XAFS

P24: Chemical P66: Time-resolved luminescence spectroscopy (operational 2021) P25: TBD (in planning) Baltic Science Network e-conference Symposium, Hans-Christian Wille, October 26-29, 2020 5 Hall „Paul Peter Ewald“ Verbundforschung PETRA III BLs P61 … P65 23 Beamlines operational P66

Methods at beamlines With experiments optimized for: - Scattering - Large coherence volume - Diffraction - High flux - Spectroscopy - Small focus - Imaging - High energy resolution - Coherence applications - High stability - Speed - In-situ & operando methods N

External contributions or responsibilities HZG 3 Beamlines operated by EMBL EMBL 2.5 Beamlines operated by HZG Sweden 1.3 „Indian virtual beamline“ ➔ priority access 1.89 Swedish beamline equivalents ➔ priority access Swedish Material Science beamlines P21.1 and P21.2

several MPI/Helmholtz involvements adding up to 1 beamline ➔ priority access

Hall „Ada Yonath“ Baltic Science Network e-conference Symposium, Hans-Christian Wille, October 26-29, 2020 BLs P21…P25 6 Hall „Paul Peter Ewald“ Verbundforschung PETRA III BLs P61 … P65 more than 50 experiments covering most relevant methods P66 Diffraction & Scattering P02.1, P02.2, P07, P21.1, P21.2, P61 High energy X-ray, white beam diffraction & imaging P03, P12, P62 Small angle scattering, GISAXS, µASAXS (➔ 2020) P08, P23, P24 Crystallography & Surfaces scattering P11, P13, P14 Macromolecular crystallography P04, P06, P10 Coherent diffraction & scattering P09 Resonant magnetic scattering Spectroscopy P01 Inelastic and nuclear scattering P22 Hard X-ray photoelectron spectroscopy N P04 Soft X-ray photoelectron spectroscopy P64, P65 X-ray absorption & fluorescence spectroscopy P09 XMCD HZG P66 VUV spectroscopy, t-resolved (➔ 2021) EMBL Imaging Sweden P04, P06, P10 Micro & Nano imaging (coherence) P05, P06, P07, P14, P61, P23-KIT Micro & Nano imaging (absorption & phase contrast, laminography ➔ 2021) P03, P06, P21.1, P21.2, P62 Micro & Nano imaging (fluorescence, dark field, SAXS, etc. )

➔ multiple beamlines host different methods (P01, P04, P07, P09, P10, P23) Hall „Ada Yonath“ Baltic Science Network e-conference Symposium, Hans-Christian Wille, October 26-29, 2020 BLs P21…P25 7 PETRA III PETRA users in 2019: User Statistics 3155 unique users 6306 user visits

PETRA user community growing due to higher number of beamlines & high throughput experiments

Baltic Science Network e-conference Symposium, Hans-Christian Wille, October 26-29, 2020 8 PETRA III Baltic User Statistics Baltic users in 2019: 593 unique users

Denmark Estonia Finland Lithuania 167 Latvia Norway 212 Poland Russia Sweden

4 17 5 Swedish Research Council 16 4 strategic partner 41 Beamtime of 1.89 BL equivalents 127 Swedish Material Science Beamline P21

Baltic Science Network e-conference Symposium, Hans-Christian Wille, October 26-29, 2020 9 DESY – Baltic Sea Science Networking Many succesfull cooperations Networks

• Baltic Science Network • LEAPS • HALOS • CREMLINplus • CALIPSOplus • Röntgen-Angstrom Cluster • CAROTS • Baltic Tram

Baltic Science Network e-conference Symposium, Hans-Christian Wille, October 26-29, 2020 10 DESY – Baltic Sea Science Networking Many succesfull cooperations

Partners • Aarhus University (in-situ- x-ray scattering, materials crystallography)

• Budker Institute of Nuclear Physics (accelerator technology)

• Efremov Scientific Research Institute (accelerator technology)

• KTH Stockholm (joint Profs, RAC projects, joint PhDs…)

• Swedish Research Council (Center for X-rays in Swedish Materials Science (CeXS) - Swedish Material Science beamline P21)

• Lund University (HALOS, HELIOS grad school, RAC projects)

• MAXIV • ….

Baltic Science Network e-conference Symposium, Hans-Christian Wille, October 26-29, 2020 11 P21 Beamline overview EH3: Diffraction station Swedish Material Science beamline • Beamsize: 1 mm … 6 mm

• Energy bandwidth: 10-4 … 2´10-3

• Time resolution down to milli-seconds EH1: Side station (broad band diffraction) ▪Beamsize: 0.05 mm … 2 mm • Techniques: ▪Energy bandwidth: 2´10-3 … 10-2 WAXS combined with SAXS & imaging ▪Techniques: WAXS & PDF

OH1 OH2 P21.1 OH3 IVU P21.2 e 50 m 100 m EH2: “roll-in” station (not instrumented) ▪Beamsize: 0.05 mm … 6 mm ▪Bulky sample environments

| MSE 2020 | Ulrich Lienert, Sept. 23 P21 Beamline overview Swedish Material Science beamline

Side station, large 2-D detector, heavy load stage EH3 diffraction station, SAXS, WAXS, micron beamsize

| MSE 2020 | Ulrich Lienert, Sept. 23 PETRA III Science examples PETRA III users conduct science in many areas

- 4 e Auger transition 750GPa Osmium NaHe2 compound Extreme States of Matter: From Cold Ions to Hot Plasmas

Quantum Condensed Matter: CDWs in YBCO Spin Waves in Iridates Skyrmions Magnetism, Superconductivity, and Beyond

Nano-Indenter Li/S fuel cell XRF & Ptychography Materials and Processes for Energy and Transport Technologies

Grain Rotation Nano-dot Surfaces Nanofocus Multilayer-Laue Lens Nanoscience and Materials for Information Technologies

Strongest Protein Fiber Ancient Midge Lytb/IspH Structure Soft Matter, Health and Life Sciences

Baltic Science Network e-conference Symposium, Hans-Christian Wille, October 26-29, 2020 14 Hydrogen infusion in duplex stainless steel

• KTH (Stockholm)

• Cathodic hydrogen charging under constant tensile load Scanning procedure • 20 µm depth increments • (current density 38 mA/cm2) • 1 mm translation • 6 min per depth scan • Depth profiling of lattice spacing

• P21.2, 96 keV, beamsize 20x55 µm (h x v)

100 µm

Örnek et al., Corr. Sci. 175 (2020) 108899

| MSE 2020 | Ulrich Lienert, Sept. 23 Cellulose-based materials I – highest strength fibers Daniel Söderberg, KTH, Stockholm P03 beamline (GISAXS, WAXS, SAXS)

• Defect free fibers • Functional fibers • Monitoring of in situ spinning • Energy harvesting via piezoelectricity: AgNW

Mittal, … Roth, …Söderberg, ACS Nano 12, 6378 (2018) Shin et al., ACS Omega 3, 16150 (2018) Beschichtungsprozesse direkt beobachten | Stephan V. Roth, 01.11.2019 Example III - Microfluidics for fibre spinning Söderberg group, KTH, Stockholm

• Cellulose nanofibrils (TEMPO) • µSAXS: CNF orientation into filaments • nanoWAXS

Trebbin, …, Roth,… PNAS 110, 6706 (2013)

Håkansson, …, Roth,…, Nat. Commun. 5, 4018 (2014) Beschichtungsprozesse direkt beobachten | Stephan V. Roth, 01.11.2019 PETRA III Corona related experiments with priority from directorate

P03 S Techert (DESY), SV Roth (PETRA III) (SAXS): Introduction of chloroquine-based derivatives in complementary matrices for oral drug delivery of anti-corona substances

P08 & P23 & P12 (P62) C Wölk (U Leibzig), R Harvey & G Bello (U Wien), C Shen (PETRA III) (A combined study: Langmuir, LB-film and SAXS): Structural changes of human Golgi membrane mimicking bilayers upon the interaction with SARS-CoV-2 E proteins A Conceicao, S Haas (PETRA III) (SAXS): Rapid detection of SARS-CoV-2 in human saliva using SAXS

P10 T Salditt (U Göttingen) (Imaging): 3d Histo-pathology of Lung Tissue from patients with severe Covid-19 T Salditt (U Göttingen) (Imaging): 3d Histo-pathology of Lung and Heart Tissue from patients with severe Covid-19

P11 A Meents (DESY) (MX) : Compound Target Screening of the Corvid-19 main protease R Hilgenfeld (U Lübeck) (MX) : Crystal structure of SARS-CoV-2, HCoV-NL63, and bat-betaCoV main proteases in complex with ligands J Lei (Sichuan University) (MX) : Structure of SARS-CoV-2 N protein in complex with nucleotides

P21.1 F Gruener (U Hamburg) (Imaging): Studies about virus spread in mouse models

Baltic Science Network e-conference Symposium, Hans-Christian Wille, October 26-29, 2020 18 PETRA III Corona research at PETRA III 3D virtual pathohistology of lung tissue from Covid-19 patients based on phase contrast X-ray tomography M. Eckermann et al., eLife (2020) doi:10.7554/eLife.60408 P10 @ DESY Use phase contrast tomography to determine the damage to infected lung: 1) at the alveoli (lung pores) 2) at the vasculature (bronchial tubes and blood vessels) Cooperation: U Göttingen, MH Hannover, UK Basel, DLZ, DESY Layer of damaged tissue around an alveolus causes hyaline membrane

➔ prevents proper exchange of O2 and CO2

Yellow: hyaline membrane due to damaged tissue Tomogram of lung piece: diameter 1mm, voxel size 170nm

Baltic Science Network e-conference Symposium, Hans-Christian Wille, October 26-29, 2020 19 PETRA III Corona research at PETRA III Catalytic cleavage of HEAT and subsequent covalent binding of the tetralone moiety by the SARS-CoV-2 main protease S. Günther et al., bioRχiv (2020) doi:10.1101/2020.05.02.043554 P11 @ DESY Use MX to screen a large number of possible drugs for deactivating SARS-CoV-2 virus: Find drugs which crystallize with the SARS CoV-2 protease blocking the active site Cooperation: DESY, EUXFEL, Heinrich Pette Institute, HZB, Uni Hannover, Caltech Number of crystals: 7697 Number of unique compounds (drugs):4035 Number of success diffraction data: 6506 Number of hits: 38 HEAT is catalytically crystals split by protease and blocks the crystals active site ➔ medication? crystals HEAT EMBL was in Corona shutdown und could join only at the end of this campaign

Baltic Science Network e-conference Symposium, Hans-Christian Wille, Octobermore 26-29, 2020 effective class of drugs already found ➔ other article 20 PETRA IV Science & Technology Case Information Technology

Transport

Grand challenges require novel materials solutions of highest complexity: multi-functional hybrid materials with tailored local structures ultimately Health Earth & Environment designed atom by atom. Energy This requires disruptive X-ray technologies that are able to access local molecular and electronic structures and processes in vivo, operando, in a non-destructive mode and with highest resolution and sensitivity: ➔ PETRA IV Baltic Science Network e-conference Symposium, Hans-Christian Wille, October 26-29, 2020 21 PETRA IV Ultra-Low Emittance Storage Ring

source size source size & divergence: & divergence: 155 µm x 6 µm 11 µm x 3.2 µm 7.7 x 3.8 µrad2 1.7 x 1.5 µrad2 extended & divergent small & collimated X-ray beam transformative technology: X-ray beam (Hybrid) Multi-Bend-Achromat MAX IV, SIRIUS, ESRF-EBS, APS-U, SPring-8-II

emittance reduced by up to factor 100 PETRA III PETRA IV 3rd generation SR source 4th generation SR source 1200 pm rad 10 - 30 pm rad efficient Max. brightness: ~1021 nanometer Max. brightness: ~1023 Coherence: ~0.1-1% focusing Coherence: > 25%

Baltic Science Network e-conference Symposium, Hans-Christian Wille, October 26-29, 2020 22 PETRA IV. X-Ray Microscope for Chemical, Biological, and Physical Processes

Cross-scale view of structure and function of complex systems in nature and technology:

> Zoom: structural details on all relevant length scales (from Å to mm) > Chemical, structural, electronic and magnetic properties of individual nano objects in a macroscopic context > Dynamics down to the nanosecond scale

Baltic Science Network e-conference Symposium, Hans-Christian Wille, October 26-29, 2020 23 PETRA IV Based on current reference lattice: > emittance: Brightness ➔ coherence mode: 20 x 2 pmrad2 ➔ timing mode: 50 x 5 pmrad2 > undulators: 5 m, 10 m > optimised beta (in 10 m section): 2 x 2 m2 > ring current: 200 mA 500 x Brightness increase by ➔ 500 x (hard X-rays) ➔ 1000 x (high-energy X-rays)

1000 x Coherent fraction of the beam at 100 keV as now at 10 keV

PETRA IV brightness at 100 keV same as for 10 keV at PETRA III today!

C. G. Schroer, et al., JSR 25, 1277 (2018). Baltic Science Network e-conference Symposium, Hans-Christian Wille, October 26-29, 2020 24 PETRA IV: Ultimate 3D Microscope for Physical, Chemical and Biological Processes Hard X-ray beam (nearly) diffraction limited: ➔ Nanoprobes: focus nearly full flux to nanobeam New, unique properties: ➔ Local quantitative measurements with all > up to 500 x faster (movies rather than static images) ➔ X-ray analytical techniques! > up to 20 x better sensitivity (signal-to-noise ratio) ➔ Flux-hungry techniques go nano! > up to 500 x larger field of view or sample volumes (“needle in hay stack” problem) > Inelastic X-ray Scattering, > Nuclear Resonance Scattering <-> high E ➔ Coherent imaging: > resonant magnetic hard X-ray scattering > 4 to 5 orders of magnitude higher coherent flux density ➔ High-energy X-ray techniques go nano!

“needle in haystack” As traces in > Compton scattering plants > Pair distribution function, … ➔ Spatial resolution of coherent imaging: all spatial dimensions down to < 1 nm!

> ptychographic imaging

S. Mishra et al, J Exp Bot 67, CSIRO: gold deposit in clay 4639 (2016). Baltic Science Network e-conference Symposium, Hans-Christian Wille, October 26-29, 2020 25 Life & Health Example: Infection Research Imaging infection pathways in tissues by high-resolution Compton tomography

Key question: virus binding at cell surface ➔ modification of function of an enzyme associated with gene transcription?

Major dream: predictive multi-scale model of the structure PETRA IV: Compton nano-tomography and dynamics of living organisms from molecules, macro- > large-region-of-interest maps of cellular and molecules, large assemblies to organelles, cells, and whole tissues. sub-cellular architectures Synaptic bouton: cellular complexity > low dose (Compton scattering at ~ 64 keV) > ultra bright nanobeam at high X-ray energies ➔ high-resolution imaging of large volumes ➔ (e. g., 100 µm3 with 10 nm resolution, 1012 voxel)

Contribution to: > Human Cell Atlas > Human Brain Project 250 nm > … B. G. Wilhelm et al., Science 344, 1023 (2014). P. Villanueva-Perez, et al., Optica 5, 450 (2018). | PETRA IV SIP Q&A | Christian G. Schroer, October 1st, 2020 26 Energy Example: Energy Materials Operando imaging of the of light elements in the bulk

Applications: Li battery >batteries fuel cracking catalyst >fuel cells Direct tomography with chemical-bond contrast >catalysts >…

➔ technological and industrial applications Inelastic X-ray scattering goes nano: > spectroscopy of light elements (Li, C, N, O, …) > probe with hard X-rays (penetrate sample and sample environment) Nanoprobe: ➔ observe electrochemistry of battery on nanoscale ➔ uniquely possible at PETRA IV S. Huotari, et al., Nature Mat. 10, 489 (2011). | PETRA IV SIP Q&A | Christian G. Schroer, October 1st, 2020 27 PETRA IV. Project Timeline

Baltic Science Network e-conference Symposium, Hans-Christian Wille, October 26-29, 2020 28 PETRA IV. Beamlines Define Beamline Portfolio WP 3.08: Special work package to define beamline portfolio and develop resulting technical design ➔ Develop new beamline portfolio based on

> science drivers for PETRA IV > resulting experimental requirements & boundary conditions from new machine > existing beamline portfolio Conceptual design:

Baltic Science Network e-conference Symposium, Hans-Christian Wille, October 26-29, 2020 29 PETRA IV. Beamlines Define Beamline Portfolio WP 3.08: Special work package to define beamline portfolio and develop resulting technical design Timeline:

2020 2021 2022

prepare & collect SI proposals

Workshops PSC PSC

define BL portfolio beamline technical design

> Call for scientific instrumentation proposals (from facility & users) > User workshops defining experimental requirements by science drivers: ➔ Energy, health, transport, earth & environment, information ➔ Identify experimental methods and techniques, including parameters ➔ (spectral brightness, beam size, sample environment, …)

Baltic Science Network e-conference Symposium, Hans-Christian Wille, October 26-29, 2020 30 The path to the PETRA IV beamline portfolio Dedicated PETRA IV workshops (Oct. – Nov. 2020)

• PETRA IV workshop structure

Tackling the Grand Challenges: Scientific Instrumentation at the 4th-Generation Synchrotron Light Source PETRAIV

1) Materials and Processes for Energy and Transport Technologies 19.-21. Oct 2020 2) Soft Matter, Health and Life Sciences 28.-30. Oct. 2020 3) Earth, Environment, and Materials for Nanoscience and Information Technology 02.-04. Nov. 2020 4) Technical Challenges and Scientific Computing at PETRAIV 18.-20. Nov. 2020

WE NEED YOUR INPUT TAKE THE CHANCE TO MAKE YOUR SCIENTIFIC IDEAS PART OF THE SCIENTIFIC INSTRUMENT PROPOSALS !! DEADLINE DEC 1st 2020 !! LETS CONTINUE TO WORK TOGETHER AT PETRA IV

Baltic Science Network e-conference Symposium, Hans-Christian Wille, October 26-29, 2020 PETRA III Photon Science Team

Thanks to the PETRA staff & to FS-BT, FS-TI, FS-EC, M

Photon Science Meeting | Oliver H. Seeck, October 14th, 2020 32 PETRA IV. in the Science City Hamburg Bahrenfeld

Thank you ! See you in Hamburg !

Baltic Science Network e-conference Symposium, Hans-Christian Wille, October 26-29, 2020