# Presentation: 518297

## EMSL
Our Path Forward as a 
National Scientific User Facility

- 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***
- 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

## EMSL’s user program continues to grow

**Total Users**

**EMSL’s user program continues to grow**

## 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

**EMSL Technical, Cost Schedule**
**& Management Review**

- 1.02
**Prioritization, Tracking**
**& Problem Resolution**
- TRS

- 1.03
**Resource Mngmt**
**Re:  BER Mission**
- MLR

- 1.04
**Impact of Non-BER**
**Operations & Funding**
- SMD

- 1.01
**Mgt Roles & **
**Responsibilities**
- AAC

- 1.05
**Self-Assessment &**
**External Benchmarking**
- KRW

- 1.01.01
**Develop/Implement**
**Org & Mngmt Plan**
- AAC

- 1.02.01
**Integrate EMSL into Long-**
**Term Strategic Vision**
- TRS

- 1.02.03
**Proposed Capital**
**Expenditures**
- NFM

- 1.02.02
**Complete EMSL**
**Strategic Plan**
- GAA

- 1.03.01
**Shared Mission Statement**
**- BER & EMSL**
- AAC

- 1.04.01
**Include Issues & Impacts**
**Of All Funding**
- SMD

- 1.01.02
**DOE/BER & PNSO**
- Priorities, Issues & Problems
**MK**

- 1.03.02
**Benchmarking Level of**
**Service/Capability Maint.**
- MLR

- 1.03.03
**Re-evaluate Budget with**
**Benchmarking Data**
- MLR/SMD

- 1.03.04
**Process for Allocating & **
**Managing Priorities**
- DG

- 1.05.01
**Develop Benchmarking &**
**Self-Assessment Plans**
- KRW

- 1.05.02
**Process for Strategic &**
**Operational Decisions**
- GAA

- 1.05.03
**Fully Implement COV**
**Findings**
**TT**

- 1.05.04
**Instill Mgt. Leadership**
**& Project Management**
- TRS

- 1.04.02
**Methodology to Understand**
**& Leverage Non-BER Act**
- DG

- 1.02.04
**Redefine Charter & Re-**
**Populate Committees**
- HRU

- 1.02.02.01
**Process**
**Prioritization**
**Funding, Equip**
**& Staffing**

- 1.02.02.02
**Matrix Between **
**EMSL Goals & BER, **
**PNNL Goals & BER**

- 1.02.05
**Verifiable Data Systems**
- SMD

- 1.02.06
**Policies & Practices Re:**
**Stats & Extnl Peer Review**
- NFM

- 1.02.04.01
**User Committee**
**DWH**

- 1.02.04.02
**Scientific Advisory**
**Committee**
**HRU**

- 1.02.07
**Define User via**
**Benchmarking & BER**
- NFM

- 1.02.08
**Benchmarking &**
**Revise User Survey**
- LMC

- 1.02.09
**EMSL Ops Plan-Issue ID,**
**Assessment, & Avoidance**
- TRS

- Lehman review

**Timeline**

- 1.02.02.03
**Review-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

**Notes:**
In response to the reviews and to go beyond it to achieve what we want as an organization, we developed an Action Plan which helps us define and track our strategic direction. This is the resulting schedule, which tracks our progress like a dash board.  Etc., etc.,  It shows our status (green, yellow, etc.)

## 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***

## 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

**Notes:**
We need to verbally transition here. Our first step was to come to consensus about what we are.  That then drives how we get there (next slide)

## Recommendation - strengthen scientific, business, and project management leadership

- EMSL Director
*Allison Campbell*

**Research Operations Manager**
*Monty Rosbach*

**Associate Director for Business Operations**
*Tom Sheridan*

**Chief Scientist for Scientific Programs**
*Andy Felmy*

**Associate Director for Scientific Resources**
*Gordon Anderson*

**Magnetic Resonance & Mass Spectrometry**
*Harold Udseth*

**Optical Imaging & Spectroscopy**
*Roy Gephart*

**Lead Scientist**
**Computational Science**

**Surface & Interfacial Synthesis & Analysis**
*Theva Thevuthasan*

**User Administration Manager**
*Nancy Foster-Mills*

- Don Baer
- Interfacial Chemistry

**Project Management Support**
*Scott Tingey*

**Finance**
*Suzanne Davidson*
*Iris Anderson*
*Loren Peterson*

**High Performance Software Development**
*Theresa Windus*

**High Performance Computing & Network Services**
*Kevin Regimbal*

**Instrument Development Laboratory**
*Dan 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

**Communications**
*Kevin Kautzky*
**Human Resources**
*Pat Lamberson*
**Quality**
*Kline Welsch*

**Advisory Committees**
*SAC*
*UAC*

## 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

## 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?

- Investments
- User calls for proposals
- New capabilities

*Science Themes*

## 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

## 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

## 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)

## 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

## 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.

## 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

**Notes:**
Need to end on a note that all of this is to support you in being able to continue to do great science.  Rolling out this information to help us sharpen our focus, etc.

## Science Highlights

## 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.

## Formation of U(V) on Mineral Surfaces

***Eugene Ilton******1******, Anca Haiduc******2******, Christopher Cahill******3******, and Andrew Felmy******1***
***1******Chemical Sciences Division, PNNL, Richland, WA******2******Shell Global Solutions Intenational, Amsterdam, ***
***3******George 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 Attractions

## Simultaneous Atomic Force Microscopy/Spectroscopy

- First images of* Shewanella* bacteria
-  on hematite imaged with AFM

**Simultaneous Atomic Force Microscopy/Spectroscopy**
**and Optical Microscopy **

## 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 H**2** *

## Questions?