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EMSL Our Path Forward as a National Scientific User Facility

EMSL Our Path Forward as a National Scientific User Facility. Andy Felmy EMSL Chief Scientist for Scientific Programs. DOE expectations of EMSL. Deliver outstanding science Focused research High-impact science Perform outstanding management

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EMSL Our Path Forward as a National Scientific User Facility

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  1. EMSL Our Path Forward as a National Scientific User Facility Andy Felmy EMSL Chief Scientist for Scientific Programs

  2. DOE expectations of EMSL • Deliver outstanding science • Focused research • High-impact science • Perform outstanding management • Clear, transparent, and institutionalized processes and procedures • Robust self assessment • Engaged and proactive users and user program • Provide outstanding operations • Best-in-class user facility • Benchmarking for continuous improvement • Safe and secure operations 2

  3. EMSL’s user program continues to grow Total Users 3

  4. Prescribes actions and deliverables that address all Lehman (and many BERAC) review recommendations All actions and deliverables to be completed by 12/30/05 In responding to the reviews, our desire was that we benchmark activities with other user facilities and that all policies help focus on our mission as a National Scientific User Facility. EMSL’s response: EMSL Action Plan 4

  5. May June July Aug Sep Oct Nov Dec EMSL Technical, Cost Schedule & Management Review Progress as of November 22nd 1.01 Mgt Roles & Responsibilities AAC 1.02 Prioritization, Tracking & Problem Resolution TRS 1.03 Resource Mngmt Re: BER Mission MLR 1.04 Impact of Non-BER Operations & Funding SMD 1.05 Self-Assessment & External Benchmarking KRW 63% 80% 77% 88% 68% 1.03.01 Shared Mission Statement - BER & EMSL AAC 1.04.01 Include Issues & Impacts Of All Funding SMD 1.05.01 Develop Benchmarking & Self-Assessment Plans KRW 1.01.01 Develop/Implement Org & Mngmt Plan AAC 1.02.01 Integrate EMSL into Long- Term Strategic Vision TRS 1.02.02 Complete EMSL Strategic Plan GAA 1.02.03 Proposed Capital Expenditures NFM 100% 69% 87% 35% 60% 75% 23% 1.04.02 Methodology to Understand & Leverage Non-BER Act DG 1.03.02 Benchmarking Level of Service/Capability Maint. MLR 1.05.02 Process for Strategic & Operational Decisions GAA 1.02.02.01 Process Prioritization Funding, Equip & Staffing 1.01.02 DOE/BER & PNSO Priorities, Issues & Problems MK 1.02.04 Redefine Charter & Re- Populate Committees HRU 1.02.05 Verifiable Data Systems SMD 91% 67% 78% 100% 77% 46% 100% 1.03.03 Re-evaluate Budget with Benchmarking Data MLR/SMD 1.05.03 Fully Implement COV Findings TT 1.02.04.01 User Committee DWH 1.02.02.02 Matrix Between EMSL Goals & BER, PNNL Goals & BER 1.02.06 Policies & Practices Re: Stats & Extnl Peer Review NFM 12% 91% 59% 100% 24% 1.03.04 Process for Allocating & Managing Priorities DG 1.05.04 Instill Mgt. Leadership & Project Management TRS 1.02.07 Define User via Benchmarking & BER NFM 1.02.04.02 Scientific Advisory Committee HRU 1.02.02.03 Review-EMSL Advisory Comm. BER & PNNL Mgt. 82% 63% 69% 100% 0% 1.02.08 Benchmarking & Revise User Survey LMC 96% 1.02.09 EMSL Ops Plan-Issue ID, Assessment, & Avoidance TRS 49% Timeline Lehman review Revised November 4, 2005

  6. Staff Handbook Formalizing and strengthening how we operate from the Action Plan • Management & Leadership • Establish a shared mission • Strengthen EMSL’s organization • Refresh advisory committees • Science • Focus around science themes • Attract the best science and users • Operations • Establish a user definition and user counts via benchmarking • Institutionalize proposal review, self assessment, utilization, etc. processes Products from action plan will describe how EMSL does business 6

  7. Recommendation: establish a shared mission(EMSL, PNNL, PNSO and BER) Mission EMSL, a national scientific user facility, provides integrated experimental and computational resources for discovery and technological innovation in the environmental molecular sciences to support the needs of DOE and the nation 7

  8. Recommendation - strengthen scientific, business, and project management leadership EMSL Director Allison Campbell Research Operations Manager Monty Rosbach Advisory Committees SAC UAC • Steward: • Safety • Security • Operational excellence Chief Scientist for Scientific Programs Andy Felmy Associate Director for Scientific Resources Gordon Anderson Associate Director for Business Operations Tom Sheridan Finance Suzanne Davidson Iris Anderson Loren Peterson Magnetic Resonance & Mass Spectrometry Harold Udseth Don Baer Interfacial Chemistry Optical Imaging & Spectroscopy Roy Gephart Project Management Support Scott Tingey High Performance Computing & Network Services Kevin Regimbal High Performance Software Development Theresa Windus Lead Scientist Computational Science User Administration Manager Nancy Foster-Mills Instrument Development Laboratory Dan Gaspar Surface & Interfacial Synthesis & Analysis Theva Thevuthasan Communications Kevin Kautzky Human Resources Pat Lamberson Quality Kline Welsch • Stewards: • Project management • Financial management and reporting • User access and tracking • Outreach • Utilization and access tools • Stewards: • Cross-cutting scientific leadership • Strategic direction/partnerships • Scientific themes • Instrumentation gaps/needs • Capability needs • Stewards: • Scientific facilities • Capability development • User support and scientific support • Instrumentation operation maintenance 8

  9. Recommendation: refresh advisory committees • Developed new charters for both SAC and UAC • SAC • Re-energized & empowered • Focused on science and strategic focus • UAC • Self election of members • Focused on user needs • User advocate • Path forward • New membership of UAC, elections • Identify new Chair and renew membership for SAC 9

  10. Investments User calls for proposals New capabilities Recommendation: focus around science themes Working with BER, Users, PNNL scientists, and other stakeholders to develop science themes • Where is the science going? • What are the scientific challenges? • How does EMSL enable this area? • What new capabilities are needed? • What are the investment needs? • What is the potential scientific impact? Science Themes 10

  11. Recommendation: strengthen outreach to attract users • Establish calls for proposals around science themes • Have stronger presence at major scientific meetings • Establish close ties with research programs 11

  12. Recommendation: benchmark and refine EMSL user definitions and counts • New “user” definition • Any individual, not in the EMSL organization, who makes use of the facility as part of an active user proposal in the EMSL User System (EUS) • Onsite • Remote operating equipment • Remote not operating equipment • New “user” counts • Individuals are counted once, per proposal, in a reporting period regardless of the number of visits or accesses 12

  13. Recommendation: institutionalize processes • Peer Review • Proposals for oversubscribed instruments will be externally reviewed • Proposals for instruments with available time will be internally reviewed • Access EMSL Capabilities • All research performed in the EMSL facility will be covered in an active proposal through EMSL’s User System (EUS) • Allows tracking research products from all research that benefits from EMSL • One consistent access model for all users (PNNL and external) 13

  14. Recommendation: self assessment and continuous improvement • Performance-Assessment Program • Measure progress against metrics on a defined schedule • Assess effectiveness of metrics on a defined schedule • Fine tune metrics to ensure continued progress toward meeting EMSL’s strategic goals 14

  15. Outcomes, policies, and operating standards wrapped into various documents • Strategic Plan • Forward looking, direction setting • Mission, visions, values, alignment with stakeholders • Scientific direction • Operations Manual • Tactical, how we implement our strategy • Policies, procedures, practices • Staff Handbook • Procedural, what we expect from our staff • SDR, training, travel, purchasing, ERICA, etc. 15

  16. Anticipated outcomes • More integrated approach to furthering our science • Ensure that staff and operations are safe • More accountability for how we manage the user program • More outreach to broadly share our great successes 16

  17. Science Highlights

  18. Geochemical modeling @ EMSL Previously unknown structure of aluminum confirmed at EMSL. Scientists used EMSL computational capabilities to discover a five-coordinate form of aluminum. Aluminum is toxic under various physiological and environmental conditions and this structure helps to explains its activity. “My group found this experimental result after two years of work, but our simple quantum calculations couldn't support the conclusion…we contacted Eric Bylaska at PNNL (EMSL), who has much more sophisticated simulations underway…He could confirm that our mechanism was reasonable in about two weeks …Eric's ongoing collaboration made this paper possible.“ - Bill Casey, UC-Davis • NEED: To understand aluminum chemistry - aqueous speciation and ligand substitution kinetics • Govern toxicity towards plants, fish, and humans • Ion structures unclear in the critical biochemical and geochemical range pH 4-7 IMPACT: Result contrasts Al(III) with other trivalent metal aqua ions, for which there is no evidence for stable pentacoordinate hydrolysis products. “Kinetic Evidence for Five-Coordination in AlOH(aq)2+ Ion”. 2005. Swaddle TW (U of Calgary), Rosenqvist J (UC-Davis), Yu P (UC-Davis), Bylaska E (PNNL), Philiips BL, Casey WH (UC-Davis) Science 308 (5727): 1450-1453. Research supported by BES, NSF, Natural Sciences and Engineering Research Council of Canada, and BER 18

  19. Formation of U(V) on Mineral Surfaces • Known since the Manhattan project that U(V) is unstable in aqueous solution. • The environmental chemistry of uranium has thus been describedentirely by assuming the presenceof only U(IV) and U(VI) species. • XPS investigations of the U4f level for uranium sorbed on annite edge orientations showed the presence of significant concentrations of U(V). • The results show that U(V) could play a important, but previously unidentified role in the geochemical cycling of uranium. May 2 issue Eugene Ilton1, Anca Haiduc2, Christopher Cahill3, and Andrew Felmy1 1Chemical Sciences Division, PNNL, Richland, WA2Shell Global Solutions Intenational, Amsterdam, 3George Washington University, Washington D.C. 19

  20. Coming Attractions

  21. Simultaneous Atomic Force Microscopy/Spectroscopy and Optical Microscopy Shewanella on AFM tip imaged with fluorescence microscopy First images of Shewanella bacteria on hematite imaged with AFM 21

  22. Operando TEM • A unique capability that would attract high-profile users and user science • Higher spatial resolution • Sub-angstrom • With aberration correction • Higher energy resolution (0.05 to 0.2eV) • Environmental cell (20 torr) Influence of aberration correction In Situ Images of Cu/ZnO, 1.5mbar H2 22

  23. Questions?

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