Coherent Xray Imaging WBS 1 3 Sbastien Boutet

Coherent X-ray Imaging (WBS 1. 3) Sébastien Boutet System description System Requirements WBS Technical Challenges Costs and schedule Summary LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 1 Sébastien Boutet sboutet@slac. stanford. edu

Science Team Specifications and instrument concept developed with the science team. The CXI team leaders Janos Hajdu, Photon Science-SLAC, Uppsala University (leader) Henry Chapman, LLNL John Miao, UCLA LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 2 Sébastien Boutet sboutet@slac. stanford. edu

Molecular Structure Determination by Protein Crystallography Molecular structure is crucial for medical applications. Inability to produce large high quality crystals is the main bottleneck. Radiation damage is overcome by spreading it over 1010 or more copies of the same molecule. LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 3 Sébastien Boutet sboutet@slac. stanford. edu

Coherent Diffractive Imaging of Biomolecules One pulse, one measurement Particle injection XFEL pulse Noisy diffraction pattern Combine 105 -107 measurements into 3 D dataset LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 4 Gösta Huldt, Abraham Szöke, Janos Hajdu (J. Struct Biol, 2003 02 ERD-047) Sébastien Boutet sboutet@slac. stanford. edu

Conceptual Design of CXI Instrument Particle injection Pixel detector Intelligent beam-stop (wavefront sensor) LCLS beam (focused, possibly optically compressed) To Time Of Flight (TOF) mass spectrometer LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 5 Optical and xray diagnostics Readout and reconstruction Sébastien Boutet sboutet@slac. stanford. edu

CXI Science at LCLS Short pulses Instantaneous snapshots with no thermal fluctuations. Limited radiation damage during the exposure. High brightness Good signal-to-noise with a single shot. Smaller samples. Spatial coherence Elimination of incoherent scattering which contributes to sample damage but not to the signal. LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 6 Scientific programs X-ray-matter interactions on the fs time scale. Validation of damage models. Structure determination from nanocrystals of proteins. Imaging of hydrated cells beyond the damage limit in 2 D. Imaging of nanoparticles. Structure determination of large reproducible biomolecules. Structure determination of reproducible protein complexes and molecular machines. Sébastien Boutet sboutet@slac. stanford. edu

CXI SCOPE - WBS 1. 3 Scope/CD-1 Estimate Includes: Physics support & engineering integration X-ray optics – Be lenses, K-B mirror systems, slit system, attenuator, pulse picker, x-ray pulse compressor Sample Environment (chamber & sample diagnostics) Single particle injector (LLNL Mo. U) Laboratory facilities Vacuum system Installation Diagnostics (WBS 1. 5) Controls and data system (WBS 1. 6) LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 7 Sébastien Boutet sboutet@slac. stanford. edu

System Specifications Photon Shutter Primary Slits Compressor Attenuators Focusing Lenses Pulse Picker FEH Hutch 5 Diagnostics Item Purpose Specification Focusing optics Produce required flux. Focal spot sizes of 10, 1, 0. 1 micron Sample chamber Vacuum sample env. , reduced background Vacuum below 10 -7 torr Particle injector Deliver single particles in the gas phase Particle size range : 10 – 1000 nm Particle beam focus < 150 microns Detector Measurement of diffraction pattern 2 -D, 760 x 760 pixels, 120 Hz readout 110 µm pixel size, with central hole (utilizing LCLS det. ) Sample diagnostics Analysis of sample fragments after Coulomb explosion Ion TOF : resolution of one mass unit up to 100 AMU Electron TOF : Resolution of 10 -3 X-ray pulse compressor Reduce pulse length 20 fs pulse length Secondary Slits KB Mirrors Secondary Slits Diagnostics Sample Environment Particle Injector Electron-Ion TOF Detector Stage Wavefront Sensor Beam Dump LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 8 Sébastien Boutet sboutet@slac. stanford. edu

Particle injector Electron/Ion TOF Cryogoniometer 10 micron Be lens (not shown) X-ray Pulse compressor (not shown) Wavefront sensor 1 micron KB system Coherent X-ray Imaging Instrument 0. 1 micron KB system Coherent X-ray Imaging Instrument Sample Chamber with raster stage LCLS detector LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 9 Sébastien Boutet sboutet@slac. stanford. edu

CXI System Description 1. 3. 1 Physics support and engineering integration 1. 3. 2 X-ray optics 1. 3. 3 Sample environment 1. 3. 4 Laboratory facilities 1. 3. 5 Vacuum system 1. 3. 6 Particle injector 1. 3. 7 Installation LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 10 Sébastien Boutet sboutet@slac. stanford. edu

1. 3. 2 X-ray Optics Focusing optics Be Lens FEL source Sample handler KB Mirrors 1 µm 0. 1 µm Offset mirror pair Monochromator/ pulsecompressor f 1 µm f 0. 1 µm zd Pixel detector Beamstop Sample chamber & diagnostics zs ≈ 400 m Image reconstruction LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 11 Sébastien Boutet sboutet@slac. stanford. edu

1. 3. 2 X-ray Optics 1. 3. 2. 2 Mirror system (1 µm and 0. 1 µm KB) KB mirrors have produced 50 nm focuses of SR(Yamauchi et al. , SRI 2006). Can use bent plane mirrors – plane mirrors most accurate polishing. Achromatic focusing. Use B 4 C as coating Damage resistant Good reflectivity LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 12 Sébastien Boutet sboutet@slac. stanford. edu

1. 3. 2 X-ray Optics KB Pair for 1 μm focus Grazing angle 0. 2 Deg B 4 C coating Horz. Mirror 20 cm Vert. Mirror 10 cm Focal spot size (FWHM in microns) Horz: 0. 6 Vert: 0. 9 LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 13 Sébastien Boutet sboutet@slac. stanford. edu

1. 3. 2 X-ray Optics KB Pair for 0. 1 μm focus Grazing angle 0. 2 Deg B 4 C coating Horz. Mirror 20 cm Vert. Mirror 10 cm Focal spot size (FWHM in microns) Horz: 0. 097 Vert: 0. 083 LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 14 Sébastien Boutet sboutet@slac. stanford. edu

1. 3. 2 X-ray Optics 1. 3. 2. 1. 2 – Pulse picker Permit LCLS operation at 120 hz Single pulses for samples supported on substrates Reduced rate. Example : 10 hz operation High damage threshold Use rotating discs, concept already in use at ESRF Combined with a ~0. 1 sec shutter. Commercially available millisecond shutter. Allows any pattern of pulses. Life duty cycle limitations LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 15 Sébastien Boutet sboutet@slac. stanford. edu

1. 3. 2 X-ray Optics Focusing optics Be Lens FEL source Sample handler KB Mirrors 1 µm 0. 1 µm Offset mirror pair Monochromator/ pulsecompressor f. Be lens zd Pixel detector Beamstop Sample chamber & diagnostics zs ≈ 400 m Image reconstruction LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 16 Sébastien Boutet sboutet@slac. stanford. edu

1. 3. 2 X-ray Optics 1. 3. 2. 2 Beryllium lens focusing optic ~ 10µm FWHM focal spot size Positioning resolution and repeatability to 1 µm LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 17 Sébastien Boutet sboutet@slac. stanford. edu

1. 3. 2 X-ray Optics Boron Carbide Slit Blade Tungsten Alloy 1. 3. 2. 3 Precision Slit System Positional resolution and repeatability – 1 µm High damage threshold LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 18 Sébastien Boutet sboutet@slac. stanford. edu

1. 3. 2 X-ray Optics Apodized edge slits Soft edges to minimize slit scatter. Used as cleanup slits just before the sample Remove the halo around the focus Positional resolution and repeatability : 1 µm Made of etched Si wedges LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 19 Sébastien Boutet sboutet@slac. stanford. edu

1. 3. 2 X-ray Optics 1. 3. 2. 4 - Attenuators Variable, up to 106 reduction High damage threshold : Be or B 4 C Highly polished to minimize distortions of the wavefront LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 20 Sébastien Boutet sboutet@slac. stanford. edu

1. 3. 2 X-ray Optics 1. 3. 2. 5 Pulse Compressor x 10 reduction in pulse length Provide optics, precision motions Use when LCLS produces chirped pulses LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 21 Sébastien Boutet sboutet@slac. stanford. edu

1. 3. 2 X-ray Optics 476 µm λ (nm) d (nm) θB b Sin β H (mm) Δλw/λ (%) 0. 15 2. 0 2. 1º +1 0. 03 2600 0. 5% Henry Chapman LLNL LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 22 Sébastien Boutet sboutet@slac. stanford. edu

1. 3. 2 Level 4 Direct Costs Dollars x 1 k Weeks Direct Dollars PED ASSY PED M&S ASSY 1. 3. 2 X-ray Optics 115. 5 47 292 986 144 1. 3. 2. 1 KB 66 17 166 686 52 1. 3. 2. 2 Be Lens 7. 5 19 27 24 1. 3. 2. 3 Slits 5. 5 4 14 72 12 1. 3. 2. 4 Atten. 5. 5 7. 5 14 19 23 1. 3. 2. 5 Compr. 31 11 80 181 34 LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 23 Sébastien Boutet sboutet@slac. stanford. edu

1. 3. 3 Sample environment 1. 3. 3. 1 Sample chamber Vacuum better than 10 -7 torr Sample raster stage Aperture raster stage Cryo-goniometer Optical diagnostics LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 24 Sébastien Boutet sboutet@slac. stanford. edu

1. 3. 3 Sample environment 1. 3. 3. 1 Sample Chamber (cont. ) Vacuum Assumptions: ‘Unshielded’ beam path of 10 cm for 1 µm 2 beam Biomolecule ~ 500 k. Da ~ 5 x 104 atoms Background scatter 1% 500 atoms in path Atoms in background gas same z as in the molecule p ≤ 1 x 10 -7 torr LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 25 Sébastien Boutet sboutet@slac. stanford. edu

1. 3. 3 Sample Environment 1. 3. 3. 1 Sample Chamber (cont. ) Sample raster stage Aperture raster stage Cryo-goniometer Adapted from cryo-EM All motion drives outside vacuum In use on SR sources for STXM Provides full angular-spatial degrees of freedom to collect 3 D data LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 26 Sébastien Boutet sboutet@slac. stanford. edu

System Specifications Item Purpose Specification Focusing optics Produce required flux. Focal spot sizes of 10, 1, 0. 1 micron Sample chamber Vacuum sample env. , reduced background Vacuum below 10 -7 torr Particle injector Deliver single particles in the gas phase Particle size range : 10 – 1000 nm Particle beam focus < 150 microns Detector Measurement of diffraction pattern 2 -D, 760 x 760 pixels, 120 Hz readout 110 µm pixel size, with central hole (utilizing LCLS det. ) Sample diagnostics Analysis of sample fragments after Coulomb explosion Ion TOF : resolution of one mass unit up to 100 AMU Electron TOF : Resolution of 10 -3 X-ray pulse compressor Reduce pulse length 20 fs pulse length LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 27 Sébastien Boutet sboutet@slac. stanford. edu

1. 3. 3 Sample environment 1. 3. 3. 2 Ion TOF 1. 3. 3. 3 Electron TOF 3 x 1012 photons in 100 nm spot (a) 2 fs pulse (b) 10 fs pulse (c) 50 fs pulse Provide diagnostics to understand the ‘explosion’ Electron and Ion To. F detectors able to resolve single atom fragments (1 AMU) 1/1000 in electron energy LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 28 Sébastien Boutet sboutet@slac. stanford. edu

System Specifications Item Purpose Specification Focusing optics Produce required flux. Focal spot sizes of 10, 1, 0. 1 micron Sample chamber Vacuum sample env. , reduced background Vacuum below 10 -7 torr Particle injector Deliver single particles in the gas phase Particle size range : 10 – 1000 nm Particle beam focus < 150 microns Detector Measurement of diffraction pattern 2 -D, 760 x 760 pixels, 120 Hz readout 110 µm pixel size, with central hole (utilizing LCLS det. ) Sample diagnostics Analysis of sample fragments after Coulomb explosion Ion TOF : resolution of one mass unit up to 100 AMU Electron TOF : Resolution of 10 -3 X-ray pulse compressor Reduce pulse length 20 fs pulse length LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 29 Sébastien Boutet sboutet@slac. stanford. edu

1. 3. 3 Sample Environment 1. 3. 3. 4 Precision Instrument Stand The number of pixels fixes the resolution for a given particle size and oversampling ratio N x Real space samples: x Smallest period sampled: 2 x = d or fmax = 1/d Oversampling (per dimension): s Array size: N = D s / x = 2 D s / d x D = N x / s Variable Description Value l Wavelength 0. 15 nm D Object size 57 nm 1000 nm d Resolution 0. 3 nm 5. 2 nm s Oversampling ratio 2 2 N Number of pixels in 1 direction 760 pix Solid angle of pixel 1. 3 mrad LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 30 f fmax Sébastien Boutet sboutet@slac. stanford. edu

1. 3. 3 Sample Environment 1. 3. 3. 4 Precision Instrument Stand (cont. ) Detector size and distance fixes resolution. 110 m pixels 2 = 30º zd zd = 83. 6 mm, 760 pixels D = 57 nm d=0. 3 nm LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 31 zd =1450 mm, 760 pixels D = 1000 nm d=5. 2 nm Sébastien Boutet sboutet@slac. stanford. edu

1. 3. 3 Sample Environment ‘Hole’ in detector to pass Incident beam Tiled detector, permits variable ‘hole’ size: Ideally the hole is ~ x 2 bigger than incident beam at most Dead area at edges of detector tiles limits minimum ‘hole’ size Alternate approach: larger ‘hole’ and a single tile forward direction Simulations required LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 32 Sébastien Boutet sboutet@slac. stanford. edu

Detector Options Fixed hole size Limits resolution achievable for large objects Individually moveable modules to get higher resolution farther from sample Fill in missing data with wavefront sensor data LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 33 Sébastien Boutet sboutet@slac. stanford. edu

1. 3. 3 Level 4 Direct Costs Dollars x 1 k Weeks Direct Dollars PED ASSY PED M&S ASSY 1. 3. 3 Sample Env. 117 30 229 820 86 1. 3. 3. 1 Chamber 54 12 140 477 35 1. 3. 3. 2 Ion TOF 12 2 32 94 6 1. 3. 3. 3 Electron TOF 18 2 48 69 6 1. 3. 3. 4 Stand 33 14 85 188 40 LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 34 Sébastien Boutet sboutet@slac. stanford. edu

1. 3. 4 Hutch Utilities & 1. 3. 5 Vacuum 1. 3. 4 Laboratory Facilities 1. 3. 4. 1 Electrical LCLS provides utilities to hutch Distributing utilities within hutch - LUSI 1. 3. 4. 2 Control Room Furniture 1. 3. 4. 3 Hutch Furniture 1. 3. 4. 4 Radiation Physics 1. 3. 5 Vacuum system 1. 3. 5. 1 Hardware - flanges, pumps 1. 3. 5. 2 Bellows 1. 3. 5. 3 Spools 1. 3. 5. 4 Supports for all systems LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 35 Sébastien Boutet sboutet@slac. stanford. edu

System Specifications Item Purpose Specification Focusing optics Produce required flux. Focal spot sizes of 10, 1, 0. 1 micron Sample chamber Vacuum sample env. , reduced background Vacuum below 10 -7 torr Particle injector Deliver single particles in the gas phase Particle size range : 10 – 1000 nm Particle beam focus < 150 microns Detector Measurement of diffraction pattern 2 -D, 760 x 760 pixels, 120 Hz readout 110 µm pixel size, with central hole (utilizing LCLS det. ) Sample diagnostics Analysis of sample fragments after Coulomb explosion Ion TOF : resolution of one mass unit up to 100 AMU Electron TOF : Resolution of 10 -3 X-ray pulse compressor Reduce pulse length 20 fs pulse length LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 36 Sébastien Boutet sboutet@slac. stanford. edu

1. 3. 6 Particle Injector Aerodynamic lens: stack of concentric orifices with decreasing openings. Can be used to introduce particles from atmosphere pressure into vacuum Near 100% transmission Creates a tightly focused particle beam. Final focus can be as small as ~10 mm diameter LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 37 Sébastien Boutet sboutet@slac. stanford. edu

1. 3. 7 Installation 1. 3. 7. 1 Non-recurring engineering 1. 3. 7. 2 Installation LCLS CD-4 a 1. 3. 7. 3 Installation LCLS CD-4 b 1. 3. 7. 4 Complete Installation LUSI CD-4 a LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 38 Sébastien Boutet sboutet@slac. stanford. edu

Hartmann Wavefront Sensor Focusing Optic Hartmann Plate Focal Plane FEL Beam W w 0 f 2 D Detector D L Variable Description Value f Focal length 0. 4 m 4 m 40 m D Focus to Hartmann plate distance 5 m 15 m L Hartmann plate to detector distance 100 mm N Number of hole in Hartmann plate 75 x 75 D Hole spacing 130 mm w 0 Focal spot size 0. 1 mm 10 mm W Beam size at Hartmann plate 5 mm 1. 5 mm 0. 15 mm* LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 39 * Requires a defocusing optic Sébastien Boutet sboutet@slac. stanford. edu

Diffractive Wavefront Reconstruction Attenuator Focal Plane Focusing Optic FEL Beam W w 0 f 2 D Detector L The oversampled diffraction pattern of the focus is measured. The focal spot is iteratively reconstructed by propagating the wave from the optic to the focus and then to the detector plane. The constraints are applied at the optic and detector planes. LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 40 Sébastien Boutet sboutet@slac. stanford. edu

Other X-ray Diagnostics (WBS 1. 5) Pop-in diode Multiple pop-in diodes to check alignment of different optics Non destructive Be foil backscattering can monitor intensity during measurement. Place upstream of sample Possible distortions of wavefront Thin Be backscattering beam monitor LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 41 Sébastien Boutet sboutet@slac. stanford. edu

Risks Risk Category Mitigation LLNL Particle Injector is late Schedule Use currently existing LLNL injector with reduced performance. (Lower hit rate) LCLS detector is late Schedule Commercial alternatives with reduced performance (beamstop required, 1 hz readout) LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 42 Sébastien Boutet sboutet@slac. stanford. edu

CXI Schedule in Primavera 3. 1 LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 43 Sébastien Boutet sboutet@slac. stanford. edu

CXI Milestones CD-1 Conceptual Design Complete CD-2 a CD-3 a Phase I Final Design Complete Receive Sample Chamber Receive Focusing Lenses Receive Pulse Picker Phase I Installation Complete CD-4 a LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 44 Aug 01, 07 Oct 03, 07 Dec 03, 07 July 21, 08 Aug 12, 08 Nov 11, 08 Feb 26, 09 Mar 13, 09 Aug 26, 09 Feb 08, 10 Sébastien Boutet sboutet@slac. stanford. edu

Cost Estimate LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 45 Sébastien Boutet sboutet@slac. stanford. edu

1. 3 Level 3 Costs (M$) LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 46 Sébastien Boutet sboutet@slac. stanford. edu

WBS 1. 3 - CXI Cost estimate at level 3 by fiscal year – LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 47 Sébastien Boutet sboutet@slac. stanford. edu

Summary Instrument concept advanced 100% of Letters of Intent are represented in instrument concept Instrument concept is based on proven developments made at FLASH and SR sources Initial specifications well developed Ready to proceed with baseline cost and schedule development LUSI DOE Review July 23, 2007 WBS 1. 3 Breakout 48 Sébastien Boutet sboutet@slac. stanford. edu