EFAC Meeting May 5-7, 2008 SCIENTIFIC STRATEGIC PLANNING Life, Environmental, and Soft Materials Workshops Lisa M. Miller BNL-NSLS

Life, Environmental, and Soft Materials Research at NSLS Today Life Sciences (40%) Environmental and Geo Sciences (12%) Soft Materials and Biophysics (~5%) FY07 NSLS USERS

LIFE SCIENCES Date: January 15-16, 2008 Attendees: 72 Organizers: Lisa Miller, Bob Sweet, Mark Chance, Vivian Stojanoff, Marc Allaire, Lin Yang, Chris Jacobsen, John Sutherland Scientific Strategic Planning Workshops EARTH & ENVIRONMENTAL SCIENCES Date: January 22-23, 2008 Attendees: 54 Organizers: Tony Lanzirotti, Jeff Fitts, Paul Northrup, Rich Reeder, Steve Sutton, Satish Myneni SOFT- & BIO-MATERIALS Date: February 11-12, 2008 Attendees: 33 Organizers: Elaine DiMasi, Ben Hsiao, Ben Ocko, Ron Pindak, Vivian Stojanoff, Lin Yang

SSP Workshop Goals, Deliverables, Agenda Goals: 1.Short-term planning for the growth and expansion of current NSLS programs For world-class science today For the transition to NSLS-II 2.Discuss the vision of the scientific program for NSLS-II What beamlines and facilities will be needed? How will the impact on the user community during the transition be minimized? Deliverable: A white paper for NSLS and NSLS-II planning Agenda: Preliminary plans for each research community Lab space, ancillary facilities discussion Breakout sessions Synergy among groups

Life Sciences Workshop Outcomes Adjacent Sectors and Laboratory-Office Space Align life sciences beamlines on adjacent sectors for strong scientific interactions Community would like to be concentrated in 2 LOBs, one shared with enviro, soft materials communities Cryogenic sample prep, Sample manipulation, Microscope room, Cell culture, Crystallization, Spectroscopy room, Dishwasher, autoclaves, Cold rooms, hoods Structural Biology & Imaging Research Center Identify funding and construct additional laboratory-office space for life sciences staff and users 27 beamlines (20 FTBEs*) proposed by user community for NSLS-II 9 MX, 3 SAXS/WAXS, 3 XRF sub-microprobe, 3 IR, 2 XAS, 2 STXM, 1 CD, 1 TXM, 1 footprinting, 1 CDI, 1 medical imaging *FTBE: full-time beamline equivalent “Biology Village” To promote synergy between life sciences users and explore interactions with other communities

Life Sciences: Proposed NSLS-II Beamlines NumberTechniqueSourcenew or transitioned? NSLS location% life sciencesshared with… 1MXundulatornew (LOI, Mar08)100% 2MXundulatornew (LOI, Mar08)100% 3MX3PWtransitionedX6A100% 4MX3PWtransitionedX25100% 5MX3PWtransitionedX29100% 6MXundulatornew100% 7MXundulatornew100% 8MXundulatornew100% 9MXundulatornew100% 10SAXS/WAXSundulatortransitionedX950%soft materials 11SAXS/WAXS3PWnew100% 12SAXS/WAXS3PWnew50%soft materials 13XAS3PWtransitionedX3B100% 14XAS3PWnew50%enviro 15x-ray footprintingDWtransitionedX28C100% 16CDbendtransitionedU1175%materials 17FTIRMbendtransitionedU10B50%enviro, soft materials 18FTIRMbendtransitionedU10A25%enviro, soft materials 19FTIRIbendtransitionedU4IR50%enviro, soft materials 20XRF microprobe3PWtransitionedX27A50%enviro 21XRF sub-microprobeundulatornew (SREEL LOI, Mar08)50%enviro 22XRF sub-microprobeundulatornew100% 23TXMbendnew50%materials 24STXMundulatornew (NICEST LOI, Mar08)25%enviro, materials 25STXM3PWtransitionedX1A35%enviro, soft materials 26CDIundulatornew (CD project LOI, Mar08)50% 27DEI, MRTSCWtransitioned X15A, X17B1100%

The “Biology Village” Concept Alzheimer’s Disease Coordinated Multi-Technique Research

The “Biology Village” Concept Alzheimer’s Disease SAXS on isolate amyloid fibrils and tangles NanoCT of plaque structure in tissue IR imaging of amyloid protein structure in tissue XRF imaging of metal accumulation in plaques MX for structures of membrane-bound secretases Microdiffraction for amyloid models Diffraction-Enhanced Imaging of plaques in living subjects Coordinated Multi-Technique Research

Earth & Enviro Workshop Outcomes Beamlines: A straw man table was formulated that identified: beamlines would be required at NSLS-II technical capabilities are desired in these the likely utilization for each would be from the community beamlines likely be transitioned as opposed to “new” beamlines community members were willing to potentially participate in BAT’s Discussion of LOI’s for beamlines the community felt they needed to lead (i.e. hard and mid x-ray microprobes, high pressure and energy beamlines). For beamlines the community felt they would heavily utilize, but not necessarily lead (EXAFS), potential BAT members were discussed. Laboratory requirements: Extensive discussion: identifying needs for office space, setup labs, an optical microscopy facility, and facilities to support limited wet chemical, microbiology, and actinide work It was also clear that at NSLS-II there will be a synergy among earth and environmental science groups and other groups (e.g. life sciences, energy sciences)

E&E Sciences: Proposed NSLS-II Beamlines Mid and High Energy X- Ray µprobes micro - 1Ahard x-ray µProbeEarth/Enviro ledU20 Undulator (canted)station equipment moved from X27A80% micro - 1Bhard x-ray µProbeLife Sciences and Earth /Enviro Sciences joint effort U20 Undulator (canted)new beamline, shared infrastructure and operation with 1A 50% micro - 2hard x-ray µProbeEarth/Enviro ledTPWtransition X26A80% micro - 3tender x-ray µProbeEarth/Enviro and Life Sciences joint effort soft bendtransition X15B50% nano - 1hard x-ray nanoprobeProject Beamline (BAT)U19 UndulatorNew (project) 20% IR µSpectroscopyIR - 1IR-µSpecBATSoft Bend MagnetMove U10B30% IR - 2IR-imagingBATSoft Bend MagnetMove U4IR20% EXAFSexafs -1Amacro beam on DWProject Beamline (BAT)DW90New (project)30% exafs-1Bmicro beam on DWProject Beamline (BAT)DW90New (Project)30% exafs - 2EXAFS on TPWMultidisciplinary (BAT)TPWtransition X11A or X19A50% exafs - 3AEXAFS on TPWLife Sciences led (BAT)TPWtransition X3B25% exafs - 3BEXAFS on TPWEarth/Enviro and Life Sciences joint effort TPWnew50% exafs - 4EXAFS on TPWNIST (GU access)TPWNIST Plan20% exafs - 5EXAFS on Soft BendMultidisciplinary (Earth/enviro led BAT) Soft Bendtransition X15B program50% qexafs - 1quick scanning on 3PWCatalysis led (BAT)3PWX18B transition30% qexafs - 2quick scanning on DWCatalysis led (BAT)DW90new beamline30% exafs - 1CSide Station on DWProject upgrade, multidisciplinary (BAT) DW90new (upgrade to Project beamline)25% Bulk Scattering - High EPING -1focused beam on DWProject Beamline (BAT)DW100New (project) 10% PING -2focused beam on DWProject Beamline (BAT)DW100New (project) 20% PING -3fixed(3) energy side station DW Project Beamline (BAT)DW100New (project) 20% Bulk Scattering - Low EBus - 1Focused and unfocused bulk powder Materials lead effort3-pole wigglertransition X7A/B/X16 10% Bus -2single crystalMaterials lead3-pole wigglerNew (project) 10% High Pressure / High Energy HiP - 1AHigh P/E SCWEarth/Enviro ledSCW 60new75% HiP - 1BHigh P/E SCWEarth/Enviro ledSCW 60new75% HiP - 1CHigh P/E SCWEarth/Enviro ledSCW 60new75% HiP - 1DHigh P/E SCWEarth/Enviro ledSCW 60new75% HiP - 2A Inelastic ScatteringU19 CMPU new 50% HiP - 2B Inelastic ScatteringU19 CMPU new 50% HiP -3IR µSpectroscopyEarth/Enviro ledsoft bendtransition U2A 50%

SBM: Workshop Outcomes The workshop established the following suite of primary and shared beamlines and emphasized a strong synergy with life and materials sciences communities: X9-style beamline with state of the art microfocus SAXS/WAXS capabilities and limited additional capability for GISAXS, GIXD, and reflectivity. Undulator source. (a desire for better optimized simultaneous reflectivity/GISAXS has been voiced) Liquid surface spectrometer with tilt stage and large sample stage. Undulator source. SAXS/WAXS station detecting 360° scattered cone, with room for arbitrary sample setups for in-situ studies of all kinds. 3PW on bend. Dedicated solution SAXS, to share with life sciences. 3PW source. Buried interface / liquid-liquid interface spectrometer with fixed horizontal sample position. 70 keV x-rays needed. Can be side station. Share SCW, perhaps with DEI? Soft X-ray ( eV) in-vacuum scattering spectrometer on EPU source for polarization control. A growing community to share with hard condensed matter (separate sample chambers), supports resonant x-ray scattering/diffraction/reflectivity and resonant xpcs. Soft x-ray ( eV) in-vacuum scattering spectrometer and STXM on a soft bend, shared with hard CMP, complementary to the proposed NIST spectroscopy beamline. High reciprocal space access, high resolution diffractometer, to share with surface science across all other fields. Preferred source and arranged marriages TBD.

SBM: Proposed Beamlines for NSLS-II Soft/Bio Beamline Sourceprimary/ secondary % usage s/bm 1. micro-SAXSfrontier spatial resolution, fast detectors, flexible SAXS/WAXS/GI/XR hard x-ray undulator primary; expert users SAXS/WAXSfull quadrant state of the art SAXS/WAXS, flexibility in sample environments 3PW on bendprimary; pre-existing SAXS community Solution SAXSdedicated to protein solutions, easy to use 3PW on bendprimary; soft-bio to develop, maintain 50, share with life sciences 4. Liquid reflectometerstate of the art to serve liquid surface community hard x-ray undulator primary Buried interface spectrometer frontier instrument to probe buried liquid and solid interfaces SC wiggler source, 70 keV primary; soft-bio will develop and maintain 50–100, share source (DEI is best partner) 6. Soft / tender x-ray spectroscopy (NEXAFS/XPS) NIST spectroscopy optimized for light elements and buried interfaces soft bend 200 eV– 5 keV primary; pre-existing NEXAFS, XPS community Tender x-ray resonant scattering frontier: develop low-energy reflectivity methods short or long EPU, 1–8 keV secondary50, co-develop with hard CMP 8. Soft x-ray resonant scattering frontier: develop resonant scattering, polarization control short or long EPU 200 eV–1.5 keV secondary50, co-develop with hard CMP 9. High q- resolution surface scattering Diffractometer with flexible q access; support pre-existing surf. community hard x-ray undulator secondary30–50, share with hard CMP surf. community 10. soft x-ray microscopy STXM instrument with cryo sample support EPU and bend instruments secondary25, share with life sci, env. sci., hard CMP

Examples of Beamlines of Shared Interest LifeEarth & EnviroSoft & Biomaterials X-Ray Scattering (SAXS, WAXS) Protein structure, dynamics Interactions at mineral surfaces structure, especially hierarchically ordered materials X-Ray Spectroscopy (XANES, EXAFS) Metalloprotein structure, dynamics Elemental speciation in environmental sciences and geochemistry chemical composition, short-range order in amorphous materials Spectromicroscopy (XRF microprobe, STXM, FTIRM) Cell, tissue composition (2D, 3D) Trace and element distributions and bonding in environmental and geochemistry molecular conformation or composition in heterogeneous materials and composites

Interfaces Between Minerals and Microbes Kemner et. al. Science 304, 686 (2004) SEM - Bacteria transform Fe-sulfide mineral surface (Bostick et al.) Surface precipitate Oxidation rim around cell 1  m XRF - Element composition of a single microbe Cr XANES spectroscopy There is great interest in better understanding biofilm formation in natural geo-microbiological systems. Biofilms are important components of foodchains in rivers and streams and are grazed by the aquatic invertebrates upon which many fish feed. XRF: image metal distribution and uptake XAS: measure redox state and speciation of bacterially deposited metals XRD: characterize bacterial precipitates SAXS: determine metal binding at mineral surface STXM: organic-metal bonding

Biomineralization as a Route to Advanced Materials Biomineralization is the process by which organisms form hierarchically structured organic-mineral composites with specific functions. Examples include bone (collagen protein mineralized with calcium phosphate), shells (polysaccharide layers with calcium carbonate), and many others. The mineralization is controlled by proteins and leads to strong materials combining the properties of the organic and mineral components. Adapting such processes for materials synthesis can lead to new functional coatings, structural materials, and more. Important questions for both biological and biomimetic processes: What is the role of the protein in solution and in the biomineral? What structural alignments exist between organic and mineral? What dynamics and transient chemical compositions are important during mineralization? Can synthetic organic templates and scaffolds be used to control mineralization?

Biomineralization Science Today at the NSLS X20A: microbeam diffraction, abalone shell texture X15: diffraction enhanced imaging X22A, X22B: reflectivity and diffraction, mineralization of films X14A: surface diffraction, minerals at organic templates. Diffraction, microstructure and nanoindentation of bone. Powder diffraction, microbial synthesis of magnetites X6B: powder diffraction, oyster shell peptide assays CaCO 3 X7A: pair distribution function, biosilica X12C: protein crystallography, ferritin structure and iron release X27C: SAXS/WAXS collagen/mineral structure X18A: diffraction, CaCO 3 precipitation X17B1: high-energy diffraction, kinetics of CaCO 3 scale formation X19A: XAFS, fish otolith X20A: microbeam diffraction, abalone nacre interface X26A: microbeam, mollusk shell organics X1A1: soft x-ray microspectroscopy, organic matrix of diatoms U10B: Infrared microspectroscopy, bone/tissue imaging

Impact of Life, Soft-matter and Env. Sci. NSLS-II BL Suites MX and solution SAXS to determine protein structure and conformation – osteocalcin structure and Ca binding is an example Simultaneous SAXS/WAXS with submicron beam to probe structure of heterogeneous composite structures – bone for example STXM and IR microspectroscopy can probe submicron protein fiber networks and determine where cations have been deposited Liquid and solid surface scattering experiments address structure and dynamics of the organic-mineral interface during reactions EXAFS is sensitive to structural differences between biogenic and inorganic amorphous minerals such as calcium carbonate hydrates Resonant soft x-ray scattering could probe new details of organic alignment in biomimetic materials – still unexplored eV

Letter of Interest for NSLS-II Macromolecular Crystallography (MX) Championed by Bob Sweet (BNL-Biology) 14 BAT members from the MX community Proposal: 5 MX beamlines: 2 undulators, 3 three-pole wigglers (phase I); 2 additional MX beamlines: canted with Phase I undulators (phase II) Sub-micron Research for Earth, Environmental and Life Sciences (SREEL) Championed by Tony Lanzirotti (GSE-CARS) 11 BAT members from life and environmental sciences communities Proposal: A pair of focused x-ray fluorescence sub-microprobes utilizing canted undulator sources in a single sector Nanoscale Imaging of Chemistry and Electromagnetics with Soft x-rays Team (NICEST) Championed by Chris Jacobsen (Stony Brook University) 9 BAT members from the materials, environmental, and life sciences communities Proposal: A scanning soft x-ray microscopy beamline using a EPU45 undulator, and a beam switching mirror to allow alternating operation of two cryo-capable microscopes over the energy range eV. High Pressure High Energy X-Ray beamline (HiPHEX) Championed by Don Weidner (Stony Brook University) 6 BAT members from the high pressure community Proposal: Six Tesla superconducting wiggler with four experimental endstations. Two of the endstations will be for the Diamond Anvil Cell (DAC) or other small high-pressure cell, and two will be for the Large Volume Press (LVP) research.