EMSLOur Path Forward as a

National Scientific User FacilityNational Scientific User Facility

Andy Felmy

EMSL Chief Scientist for Scientific Programs

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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

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0%

20%

40%

60%

80%

100%

FY 98 FY 99 FY 00 FY 01 FY 02 FY 03 FY 04 FY 05

Per

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f U

sers

0

500

1000

1500

2000

2500

3000

Nu

mb

er o

f U

sers Gov't Labs

Industry

P NNL

A cadem ia

Rem ote

Tota l

Total Users

EMSL’s user program continues to grow

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EMSL’s response: EMSL Action Plan

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 Technical, Cost Schedule& Management Review

1.02Prioritization, Tracking& Problem Resolution

TRS

1.03Resource MngmtRe: BER Mission

MLR

1.04Impact of Non-BER

Operations & FundingSMD

1.01Mgt Roles &

ResponsibilitiesAAC

1.05Self-Assessment &

External BenchmarkingKRW

1.01.01Develop/ImplementOrg & Mngmt Plan

AAC

1.02.01Integrate EMSL into Long-

Term Strategic VisionTRS

1.02.03Proposed Capital

ExpendituresNFM

1.02.02Complete EMSLStrategic Plan

GAA

1.03.01Shared Mission Statement

- BER & EMSLAAC

1.04.01Include Issues & Impacts

Of All FundingSMD

1.01.02DOE/BER & PNSO

Priorities, Issues & ProblemsMK

1.03.02Benchmarking Level of

Service/Capability Maint.MLR

1.03.03Re-evaluate Budget with

Benchmarking DataMLR/SMD

1.03.04Process for Allocating &

Managing PrioritiesDG

1.05.01Develop Benchmarking &

Self-Assessment PlansKRW

1.05.02Process for Strategic &Operational Decisions

GAA

1.05.03Fully Implement COV

FindingsTT

1.05.04Instill Mgt. Leadership& Project Management

TRS

1.04.02Methodology to Understand

& Leverage Non-BER ActDG

1.02.04Redefine Charter & Re-Populate Committees

HRU

1.02.02.01Process

PrioritizationFunding, Equip

& Staffing

1.02.02.02Matrix Between

EMSL Goals & BER, PNNL Goals & BER

1.02.05Verifiable Data Systems

SMD

1.02.06Policies & Practices Re:

Stats & Extnl Peer ReviewNFM

1.02.04.01User Committee

DWH

1.02.04.02Scientific Advisory

CommitteeHRU

1.02.07Define User via

Benchmarking & BERNFM

1.02.08Benchmarking &

Revise User SurveyLMC

1.02.09EMSL Ops Plan-Issue ID,

Assessment, & AvoidanceTRS

May June July Aug Sep Oct Nov Dec

Lehman review Timeline

1.02.02.03Review-EMSL

Advisory Comm.BER & PNNL Mgt.

88% 63% 68% 80% 77%

75%

100%

60%

100%

100%

100%

23%

46%

24%

0%

35%

77%

59%

96%

49%

100%

78%

12%

82%

69%

91%

87%

67%

91%

63%

Revised November 4, 2005

69%

Progress as of November 22nd

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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

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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

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Recommendation - strengthen scientific, business, and project management leadership

EMSL DirectorAllison Campbell

Research Operations ManagerMonty Rosbach

Associate Director for Business OperationsTom Sheridan

Chief Scientist for Scientific ProgramsAndy Felmy

Associate Director for Scientific Resources

Gordon Anderson

Magnetic Resonance & Mass Spectrometry

Harold Udseth

Optical Imaging & SpectroscopyRoy Gephart

Lead ScientistComputational Science

Surface & Interfacial Synthesis & Analysis

Theva Thevuthasan

User Administration Manager

Nancy Foster-Mills

Don BaerInterfacial Chemistry

Project Management Support

Scott Tingey

FinanceSuzanne Davidson

Iris AndersonLoren Peterson

High Performance Software Development

Theresa Windus

High Performance Computing & Network

ServicesKevin Regimbal

Instrument Development LaboratoryDan Gaspar

Stewards:•Scientific facilities•Capability development•User support and scientific support•Instrumentation operation maintenance

Stewards:•Cross-cutting scientific leadership•Strategic direction/partnerships•Scientific themes•Instrumentation gaps/needs•Capability needs

Stewards:• Project management• Financial management and reporting• User access and tracking• Outreach• Utilization and access tools

Steward:•Safety•Security•Operational excellence

CommunicationsKevin Kautzky

Human ResourcesPat Lamberson

QualityKline Welsch

Advisory CommitteesSACUAC

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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

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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?

InvestmentsUser calls for proposalsNew capabilities

Science Themes

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Recommendation: strengthen outreach to attract users

Establish calls for proposals around science themesHave stronger presence at major scientific meetingsEstablish close ties with research programs

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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

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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)

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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

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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.

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Anticipated outcomes

More integrated approach to furthering our scienceEnsure that staff and operations are safeMore accountability for how we manage the user programMore outreach to broadly share our great successes

Science HighlightsScience Highlights

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Geochemical modeling @ EMSL

“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

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.

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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.

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.

Coming AttractionsComing Attractions

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First images of Shewanella bacteria on hematite imaged with AFM

Shewanella on AFM tip

imaged with fluorescence microscopy

Simultaneous Atomic Force Microscopy/Spectroscopyand Optical Microscopy

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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 correctionIn Situ Images of Cu/ZnO, 1.5mbar H2

Questions?Questions?