Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout1 Coherent X-ray Imaging (WBS 1.3) Sébastien Boutet System description System Requirements WBS Technical Challenges Costs and schedule Summary System description System Requirements WBS Technical Challenges Costs and schedule Summary

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout2 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 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

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout3 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 or more copies of the same molecule.

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout4 Coherent Diffractive Imaging of Biomolecules Combine measurements into 3D dataset Noisy diffraction pattern XFEL pulse Particle injection One pulse, one measurement Gösta Huldt, Abraham Szöke, Janos Hajdu (J.Struct Biol, ERD-047)

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout5 Particle injection LCLS beam (focused, possibly optically compressed) Optical and x-ray diagnostics Pixel detector Intelligent beam-stop (wavefront sensor) To Time Of Flight (TOF) mass spectrometer Conceptual Design of CXI Instrument Readout and reconstruction

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout6 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. 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. 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 2D. Imaging of nanoparticles. Structure determination of large reproducible biomolecules. Structure determination of reproducible protein complexes and molecular machines.

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout7 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 MoU) Laboratory facilities Vacuum system Installation Diagnostics (WBS 1.5) Controls and data system (WBS 1.6)

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout8 System Specifications ItemPurposeSpecification Focusing optics Produce required flux.Focal spot sizes of 10,1, 0.1 micron Sample chamber Vacuum sample env., reduced background Vacuum below torr Particle injector Deliver single particles in the gas phase Particle size range : 10 – 1000 nm Particle beam focus < 150 microns DetectorMeasurement of diffraction pattern 2-D, 760 x 760 pixels, 120 Hz readout 110  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 X-ray pulse compressor Reduce pulse length20 fs pulse length Photon Shutter Primary Slits Focusing Lenses Attenuators Pulse Picker Diagnostics Sample Environment Particle Injector Electron-Ion TOF KB Mirrors FEH Hutch 5 Wavefront Sensor Detector Stage Compressor Diagnostics Beam Dump Secondary Slits

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout9 Coherent X-ray Imaging Instrument 1 micron KB system 0.1 micron KB system Sample Chamber with raster stage LCLS detector Wavefront sensor 10 micron Be lens (not shown) Particle injector Electron/Ion TOF Cryo- goniometer X-ray Pulse compressor (not shown)

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout10 CXI System Description Physics support and engineering integration X-ray optics Sample environment Laboratory facilities Vacuum system Particle injector Installation Physics support and engineering integration X-ray optics Sample environment Laboratory facilities Vacuum system Particle injector Installation

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout X-ray Optics FEL source Offset mirror pair Monochromator/ pulse- compressor Sample chamber & diagnostics Focusing optics Pixel detector Sample handler Image reconstruction z s ≈ 400 m f 1 µm zdzd Beam- stop Be Lens KB Mirrors 1 µm 0.1 µm f 0.1 µm

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout X-ray Optics 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 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

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout X-ray Optics KB Pair for 1 μ m 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 KB Pair for 1 μ m 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

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout X-ray Optics KB Pair for 0.1 μ m 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: Vert: KB Pair for 0.1 μ m 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: Vert: 0.083

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout X-ray Optics – 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 – 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

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout X-ray Optics FEL source Offset mirror pair Monochromator/ pulse- compressor Sample chamber & diagnostics Focusing optics Pixel detector Sample handler Image reconstruction z s ≈ 400 m f Be lens zdzd Beam- stop Be Lens KB Mirrors 1 µm 0.1 µm

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout X-ray Optics Beryllium lens focusing optic ~ 10µm FWHM focal spot size Positioning resolution and repeatability to 1 µm Beryllium lens focusing optic ~ 10µm FWHM focal spot size Positioning resolution and repeatability to 1 µm

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout X-ray Optics Precision Slit System Positional resolution and repeatability – 1 µm High damage threshold Precision Slit System Positional resolution and repeatability – 1 µm High damage threshold Boron Carbide Tungsten Alloy Slit Blade

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout 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 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

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout X-ray Optics Attenuators Variable, up to 10 6 reduction High damage threshold : Be or B 4 C Highly polished to minimize distortions of the wavefront

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout X-ray Optics Pulse Compressor x10 reduction in pulse length Provide optics, precision motions Use when LCLS produces chirped pulses Pulse Compressor x10 reduction in pulse length Provide optics, precision motions Use when LCLS produces chirped pulses

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout X-ray Optics Henry Chapman LLNL λ (nm) d (nm) θBθB bSin βH (mm) Δλ w /λ (%) º % 476 µm

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout Level 4 Direct Costs Dollars x 1k WeeksDirect Dollars PEDASSYPEDM & SASSY X-ray Optics KB Be Lens Slits Atten Compr

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout Sample environment Sample chamber Vacuum better than torr Sample raster stage Aperture raster stage Cryo-goniometer Optical diagnostics Sample chamber Vacuum better than torr Sample raster stage Aperture raster stage Cryo-goniometer Optical diagnostics

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout Sample environment Sample Chamber (cont.) Vacuum Assumptions: ‘Unshielded’ beam path of 10 cm for 1 µm 2 beam Biomolecule ~ 500kDa ~ 5 x 10 4 atoms Background scatter 1% 500 atoms in path Atoms in background gas same z as in the molecule p ≤ 1 x10 -7 torr Sample Chamber (cont.) Vacuum Assumptions: ‘Unshielded’ beam path of 10 cm for 1 µm 2 beam Biomolecule ~ 500kDa ~ 5 x 10 4 atoms Background scatter 1% 500 atoms in path Atoms in background gas same z as in the molecule p ≤ 1 x10 -7 torr

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout Sample Environment 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 3D data 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 3D data

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout27 System Specifications ItemPurposeSpecification Focusing optics Produce required flux.Focal spot sizes of 10,1, 0.1 micron Sample chamber Vacuum sample env., reduced background Vacuum below torr Particle injector Deliver single particles in the gas phase Particle size range : 10 – 1000 nm Particle beam focus < 150 microns DetectorMeasurement of diffraction pattern 2-D, 760 x 760 pixels, 120 Hz readout 110  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 X-ray pulse compressor Reduce pulse length20 fs pulse length

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout Sample environment Ion TOF Electron TOF 3 x10 12 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 ToF detectors able to resolve single atom fragments (1 AMU) 1/1000 in electron energy Ion TOF Electron TOF 3 x10 12 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 ToF detectors able to resolve single atom fragments (1 AMU) 1/1000 in electron energy

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout29 System Specifications ItemPurposeSpecification Focusing optics Produce required flux.Focal spot sizes of 10,1, 0.1 micron Sample chamber Vacuum sample env., reduced background Vacuum below torr Particle injector Deliver single particles in the gas phase Particle size range : 10 – 1000 nm Particle beam focus < 150 microns DetectorMeasurement of diffraction pattern 2-D, 760 x 760 pixels, 120 Hz readout 110  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 X-ray pulse compressor Reduce pulse length20 fs pulse length

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout Sample Environment Real space samples:  x Smallest period sampled: 2  x = d or f max = 1/d Oversampling (per dimension): s Array size: N = D s /  x = 2 D s / d Real space samples:  x Smallest period sampled: 2  x = d or f max = 1/d Oversampling (per dimension): s Array size: N = D s /  x = 2 D s / d Precision Instrument Stand The number of pixels fixes the resolution for a given particle size and oversampling ratio VariableDescription Value Wavelength0.15 nm DObject size57 nm1000 nm dResolution0.3 nm5.2 nm sOversampling ratio22 NNumber of pixels in 1 direction760  pix Solid angle of pixel1.3 mrad N  x xx D = N  x / s f max ff

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout Sample Environment Precision Instrument Stand (cont.) Detector size and distance fixes resolution Precision Instrument Stand (cont.) Detector size and distance fixes resolution. 2 = 30º z d =1450 mm, 760 pixels D = 1000 nm d=5.2 nm z d = 83.6 mm, 760 pixels D = 57 nm d=0.3 nm zdzd 110  m pixels

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout Sample Environment Tiled detector, permits variable ‘hole’ size: Ideally the hole is ~ x2 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 for forward direction Simulations required Tiled detector, permits variable ‘hole’ size: Ideally the hole is ~ x2 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 for forward direction Simulations required ‘Hole’ in detector to pass Incident beam

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout33 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

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout Level 4 Direct Costs Dollars x 1k WeeksDirect Dollars PEDASSYPEDM & SASSY Sample Env Cham- ber Ion TOF Electro n TOF Stand

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout Laboratory Facilities Electrical LCLS provides utilities to hutch Distributing utilities within hutch - LUSI Control Room Furniture Hutch Furniture Radiation Physics Vacuum system Hardware - flanges, pumps Bellows Spools Supports for all systems Laboratory Facilities Electrical LCLS provides utilities to hutch Distributing utilities within hutch - LUSI Control Room Furniture Hutch Furniture Radiation Physics Vacuum system Hardware - flanges, pumps Bellows Spools Supports for all systems Hutch Utilities & Vacuum

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout36 System Specifications ItemPurposeSpecification Focusing optics Produce required flux.Focal spot sizes of 10,1, 0.1 micron Sample chamber Vacuum sample env., reduced background Vacuum below torr Particle injector Deliver single particles in the gas phase Particle size range : 10 – 1000 nm Particle beam focus < 150 microns DetectorMeasurement of diffraction pattern 2-D, 760 x 760 pixels, 120 Hz readout 110  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 X-ray pulse compressor Reduce pulse length20 fs pulse length

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout 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  m diameter

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout Installation Non-recurring engineering Installation LCLS CD-4a Installation LCLS CD-4b Complete Installation LUSI CD-4a Installation Non-recurring engineering Installation LCLS CD-4a Installation LCLS CD-4b Complete Installation LUSI CD-4a

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout39 Hartmann Wavefront Sensor Focal PlaneFocusing Optic 2D Detector FEL Beam Hartmann Plate VariableDescription Value fFocal length0.4 m4 m40 m DFocus to Hartmann plate distance5 m15 m LHartmann plate to detector distance100 mm NNumber of hole in Hartmann plate75x75 DHole spacing 130  m w0w0 Focal spot size 0.1  m1  m10  m WBeam size at Hartmann plate5 mm1.5 mm0.15 mm * fDL W w0w0 * Requires a defocusing optic

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout40 Diffractive Wavefront Reconstruction 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. 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. Focal Plane Focusing Optic 2D Detector FEL Beam f L W w0w0 Attenuator

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout41 Other X-ray Diagnostics (WBS 1.5) 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 Pop-in diode Thin Be backscattering beam monitor

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout42 Risks RiskCategoryMitigation LLNL Particle Injector is late ScheduleUse currently existing LLNL injector with reduced performance. (Lower hit rate) LCLS detector is late ScheduleCommercial alternatives with reduced performance (beamstop required, 1 hz readout)

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout43 CXI Schedule in Primavera 3.1

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout44 CXI Milestones CD-1Aug 01, 07 Conceptual Design CompleteOct 03, 07 CD-2aDec 03, 07 CD-3aJuly 21, 08 Phase I Final Design Complete Aug 12, 08 Receive Sample ChamberNov 11, 08 Receive Focusing LensesFeb 26, 09 Receive Pulse PickerMar 13, 09 Phase I Installation CompleteAug 26, 09 CD-4aFeb 08, 10 CD-1Aug 01, 07 Conceptual Design CompleteOct 03, 07 CD-2aDec 03, 07 CD-3aJuly 21, 08 Phase I Final Design Complete Aug 12, 08 Receive Sample ChamberNov 11, 08 Receive Focusing LensesFeb 26, 09 Receive Pulse PickerMar 13, 09 Phase I Installation CompleteAug 26, 09 CD-4aFeb 08, 10

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout45 Cost Estimate

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout Level 3 Costs (M$)

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout47 WBS CXI Cost estimate at level 3 by fiscal year –

Sébastien Boutet LUSI DOE Review July 23, 2007 WBS 1.3 Breakout48 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 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