BES Advisory Committee Meeting February 27, 2014 Harriet Kung Director, Basic Energy Sciences Office of Science, U.S. Department of Energy.

BES Advisory Committee MeetingFebruary 27, 2014

Basic Energy Sciences Update

Harriet KungDirector, Basic Energy Sciences

Office of Science, U.S. Department of Energy

BES Staffing Update

FY 2014 Appropriation

Program Highlights

New BESAC Charge

Outline

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NewVacancy

Job number:14-SES-SC-HQ-001

Open Period: 2/17 – 3/19

Apply via USAJOBS

Director Search:Chemical Sciences, Geosciences, and Biosciences Division

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5

“Basic Energy Science..-Within available funds, the agreement includes $24,237,000 for the fifth year of the Fuels from Sunlight Innovation Hub, $24,237,000 for the second year of the Batteries and Energy Storage Innovation Hub, $10,000,000 for the Experimental Program to Stimulate Competitive Research, and up to $100,000,000 for Energy Frontier Research Centers.

For scientific user facilities, the agreement provides $45,000,000 for major items of equipment, to include $20,000,000 for the Advanced Photon Source Upgrade and $25,000,000 for National Synchrotron Light Source II (NSLS-II) Experimental Tools.

For facilities operations, the agreement provides $778,785,000 for Synchrotron Radiation Light Sources, High-Flux Neutron Sources, and Nanoscale Science Research Centers, to include $56,000,000 for early operations of NSLS-II at Brookhaven National Laboratory. The agreement also includes $37,400,000 for Other Project Costs, including $10,000,000 forthe LINAC Coherent Light Source II (LCLS-II).

For construction, the agreement provides $75,700,000 for LCLS-II at SLAC National Accelerator Laboratory to account for the project's revised baseline cost, schedule, and scope. The agreement includes no direction regarding a novel free-electron laser array light source.”

FY 2014 Appropriations Conference Act

Facilities Ops 779

MSE Research

269

CSGB Research

240 Light Sources

432

Neutron Sources

246

NSRCs 101EFRCs + Hubs

148

SBIR/STTR, LTSM & GPP

63

SUF Research

29 Const, OPC, MIE

184

FY 2014 BES Budget AppropriationFY 2014 Approp:

$ 1,712M (+116M from FY 2013

-$150M from FY 2014 Request)

Research programs Energy Innovation Hubs & Energy Frontier

Research Centers are funded at FY 2013 levels

Core Research nearly flat with FY 2013 (+$6M)

EPSCoR (~$10M) Full funding of financial assistance

awards of $1M or less.

Scientific user facilities Facilities at ~97% of optimal operations NSLS-II early ops ($56M)

Construction and instrumentation Construction and MIE projects are funded at optimal or near-optimal levels:

─ National Synchrotron Light Source-II ($53.7M) and NEXT instrumentation ($25M)─ Advanced Photon Source upgrade ($20M)─ Linac Coherent Light Source-II ($85.7M)

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Appropriations of BES Major Program Components FY 2012 – FY 2014

0

200000

400000

600000

800000

1000000FY 2012FY 2013FY 2014

$Million

Within the appropriated funding and by following Congressional directions, a balance among the major components of the BES program – research, facilities operations, and construction or upgrade of facilities – is carefully considered and maintained to ensure that all subprograms will remain world-leading in their respective fields.

The FY 2013 sequestration in funding (-$92M vs. FY 2012) was largely absorbed by the MIE/construction funding roll off. In turn, the core research, EFRCs, Hubs, and facility operations were generally kept flat with FY 2012.

The increase in funding in FY 2014 (+$115M vs. FY 2013) raises the construction/MIE funding to approach normal level and enables NSLS-II to assume early operations as planned. The rest of the facilities are operated at ~ 97% optimal level.

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SC Memo on Full Funding Financial Assistance Awards

Section 310 of Division D of the act states

Notwithstanding section 30l(c) of this Act, none of the funds made available under the heading 'Department of Energy- Energy Programs- Science' may be used for a multiyear contract, grant, cooperative agreement, or Other Transaction Agreement of $1,000,000 or less unless the contract, grant, cooperative agreement, or Other Transaction Agreement is funded for the full period of performance as anticipated at the time of award.

Any new or renewal financial assistance award with a project period total cost of $1,000,000 or less will be funded in full.

Beginning immediately, the entire value of any grant or cooperative agreement with a total cost of$1,000,000 or less will be obligated when the award is made.

The Office of Science anticipates that applications for new and renewal grants and cooperative agreements will be awarded at reduced success rates over the next three to five years. After this transition period, success rates should return to historic norms.

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Beginning immediately, DOE/SC will implement full funding of multi-year grants and/or cooperative agreements with total cost of $1M or less. “Full funding” means funds for the entire award for the project period is obligated at the time the award is made, instead of funding year-by-year.

Process for full funding applies to new, renewal, or supplemental grant awards. Grants and cooperative agreements with a total cost of more than $1M, integrated over the project period, are exempt from the full funding requirement.

There will be no change to how an applicant applies for a grant or cooperative agreement, nor will there be changes to the merit review process.

BES Program Managers will continue to have oversight of the research program by requiring PIs to submit an annual progress report that must be approved by the BES prior to any funds being accessed by the PI the following year.

Implementing Full Funding Financial Assistance Awards

All DMSE CMMP MDDS SIST0

50

100

150

200

Estimated Award (N+R)New (N)Renewal (R )

All CSGB FI Team PC&BC CT Team0

50

100

150

200

250Estimated Award (N+R)New (N)Renewal (R )

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Current Status of Implementing Full Funding of Financial Assistance Awards

To comply with full funding of all awards under $1M, the two research divisions are making a concerted effort to use all available options, including no cost extensions (NCE), to maintain quality and portfolio balance.

The average success rate for renewals is expected to be less than 50% as compared to ~80% of historical norm.

Overall, the success rate for the combined new and renewal applications is expected to be ~25%.

While the NCE approach will afford extra flexibility to adjust to the full funding requirement, it will also delay the time for the divisions to return to the normal portfolio size and success rates.

# of

Pro

posa

ls*

# of

Pro

posa

ls*

* as of mid-February 2014

Energy Frontier Research Centers46 EFRCs were launched in late FY 2009; $777M for 5 Years

Participants: 46 EFRCs in 35 States + Washington D.C. ~850 senior investigators and

~2,000 students, postdoctoral fellows, and technical staff at ~115 institutions

> 260 scientific advisory board members from 13 countries and > 40 companies

Progress to-date (~4 years funding): >4,000 peer-reviewed papers including

>135 publications in Science and Nature 17 PECASE and 13 DOE Early Career Awards over 200 US and 130 foreign patent applications,

nearly 90 patent/invention disclosures, and at least 50 licenses by 36 of the EFRCs

~ 60 companies have benefited from EFRC research EFRC students and staff now work in > 215 university faculty and

staff positions; > 340 industrial positions; > 130 national labs, government, and non-profit positions http://science.energy.gov/bes/efrc/

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Energy Frontier Research CentersRecompetition in FY2014

The initial 46 EFRCs were funded for 5-years beginning in FY 2009: 30 EFRCs were funded annually at about $100M; 16 were fully funded by Recovery Act support

Solicitation will request both renewal and new EFRC applications including:– Areas of energy-relevant research identified by recent BES and BESAC workshops– Research to advance the rate of materials and chemical discovery – Mesoscale science

Selection of awards will be based on rigorous peer review of applications of the proposed research

– Renewal awards will include assessment of the progress during the first 5-year award

Renewal and new awards will maintain a balanced EFRC portfolio for grand challenge and use-inspired energy research

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EFRC FY2014 Recompetition

9/30/2013

FOA issued

11/13/2013

Nearly 300 letters of

intent received

1/9/2014

More than 200

proposals received

Feb – April 2014

Merit Review

May 2014

Awards Selected

June 2014

Awards Announced

August/ September

2014

Awards Start

Oct 13 Dec 13 Feb 14 Apr 14 Jun 14 Jul 14 Aug 14 Sep 14Nov 13 Jan 14 Mar 14 May 14

Proposal and Review Statistics Lead institutions: 83% university, 15% national laboratory, and 2% industry/non-profit ~ 300 unique partner institutions from 49 states, DC, Puerto Rico, and 19 foreign

countries ~ 3900 key personnel, of which 3200 are unique individuals

Budget: FY2014 Omnibus Appropriation includes $100M for EFRCs

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Ultrafast Materials and Chemical Sciences FY 2014 Funding Opportunity Announcement

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Funding Opportunity for Scientific Discovery through Ultrafast Materials and Chemical Sciences– Support for hypothesis-driven research by collaborative investigator teams that

combine experimental and theoretical efforts– $4M available for new awards at $400K to $1M/year for 3 years– DE-FOA-0001089 (Grants) and LAB 14-1089 (National Labs)

Addresses the grand challenge to characterize and control chemical and materials processes at the level of the electrons

Focus on application of the new ultrafast capabilities in areas critical to the BES mission, utilizing x-rays, VUV, and lower energy photons; not source development– Ultrafast optical probes for direct characterization and control of energy relevant

chemical processes at the level of the electrons and manipulation of highly correlated electron systems in condensed matter

– Free electron laser science to investigate time-resolved phenomena, correlated electron excitations, and complex chemical systems

• Important Deadlines:– Required Letters of Intent are due on March 17 before 5:00 pm– Final applications are due on April 21 before 5:00 pm

EPSCoR Implementation GrantsFY 2014 Funding Opportunity Announcement

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Funding Opportunity for Implementation Grants for the DOE Experimental Program to Stimulate Competitive Research Program– DOE EPSCoR is federal-state partnership program designed to help DOE increase the

geographic diversity of competitive capabilities to conduct energy-related research and development

– Eligible jurisdictions: Alabama, Alaska, Arkansas, Delaware, Guam, Hawaii, Idaho, Kansas, Kentucky, Louisiana, Maine, Mississippi, Missouri, Montana, Nebraska, Nevada, New Hampshire, New Mexico, North Dakota, Oklahoma, Puerto Rico, Rhode Island, South Carolina, South Dakota, Vermont, Virgin Islands, West Virginia, and Wyoming.

– Implementation grants provide support for research by a group of scientists and engineers, including graduate students and post-doctoral fellows, that is focused on a common energy-related scientific theme and that will improve the research infrastructure for the host institution(s)

– Applications must identify a topical research area(s) from among the DOE Office of Science programs and/or the DOE Technology Offices

– Support for 2-3 new awards at $1,000K to $2.5 M/year for 3 years

Important Deadlines for DE-FOA-0001087 – Required Letters of Intent are due on March 22 before 5:00 pm

– Final applications are due on April 15 before 11:59 pm

BES 2014 Summary Report– Update to the 2011 Summary Report– Overview of BES– How BES does business– Descriptions of all three BES divisions,

EFRCs, and Hubs– Representative research highlights from

the BES divisions, EFRCs, and Hubs

BES Core Research Activities (CRAs)– Updated to reflect current portfolio

descriptions, accomplishments, and challenges

http://science.energy.gov/bes/research/

BES Communications

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Materials Sciences and Engineering Division Metal Organic Frameworks (MOFs)– Creating New Properties and Functions

Electrical conductivity realized in MOFs– Discovery of electrical conductivity on par with organic semiconductors

while maintaining porosity of MOF is a key step for their use in novel energy applications. (Dinca, MIT) – Early Career awardee

Flexible MOF cage can bind to multiple metal ions– Designed a flexible MOF structure with soft anionic ligands for

preferential uptake of a second metal cation (e.g., Co2+ or Ni2+), providing insights for selective recovery of toxic or “critical” metals and energy storage applications. (Thallapally, PNNL)

MOFs as a platform for new 1-dimensional (1-D) magnets– Simulations reveal, and experiments confirm, that 1-D magnetism exists in

MOFs, providing a family of easily synthesized 1-D magnetic materials that can be useful in future magnetic device applications. (Chabal, UT-Dallas)

Biomimetic motors by integrating MOFs with peptides– A hybrid MOF-peptide system has been created that functions as an

autonomous motor powered by the release of peptides from within the pores of MOF, thus mimicking chemotaxis (motion induced by chemical gradients) see in biological motors and swimming bacteria. (Matsui, CUNY)

Blue=Zn

Green=Co or Ni

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Chemical Sciences, Geosciences and Biosciences Division Atomic-Level Understanding to Catalysis by Design

Isolated Palladium Atoms for Highly Selective Catalysis of Hydrogenation Reactions

─ Demonstrated for the first time how single palladium atoms converted the inert surface of copper into an ultraselective hydrogenation catalyst.

─ Binding single metal atoms to a different metal allows for a general strategy to design novel bifunctional heterogeneous catalysts that can be fine-tuned for catalyst selectivity and activity. (Kyriakou et al. and Boucher et al., Tufts)

Innovative Non-Noble Metal Electrocatalyst for Water Oxidation and Oxygen Reduction

─ Discovered that a layered structure of cobalt-molybdenum nitride had unexpected catalytic activity and stability similar to that of platinum.

─ Structural knowledge revealed by x-ray and neutron scattering should aid in the computational search for novel inexpensive compounds with optimal hydrogen electrocatalytic production. (Cao et al., BNL (CFN), ANL (APS), ORNL (SNS), Stony Brook)

Designing Selective Catalysts for Reduction of Carbon Dioxide to Methanol

─ Predicted novel compositions of nickel-gallium catalysts that experimentally reduce carbon dioxide to methanol at ambient conditions with long-term stability with higher activity and selectivity than industrial catalysts.

─ Effective computer modeling of catalyst design may lead to more efficient selection of candidates for experimental testing and provide novel solutions tailored for specific purposes or environments. (Studt et al., Stanford (SLAC))

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Scientific User Facilities DivisionOptics and Nanostructures for Synchrotrons and FELs

Scanning electron microscopy images of (a) x-ray zone plate top view, (b) cross section of an ultra-high aspect ratio x-ray zone plate, (c) spiral zone plate demonstrating capability for high aspect ratios with arbitrary patterns not restricted to linear or circular, (d) Platinum zone plate formed for high photon energy focusing, (e) linear x-ray gratings, (f) x-ray focal spot at 8.5 keV using a Pt zone plate, (g) one of 80 million identical nanostructures fabricated for use with FEL liquid injection technique, and (h) one of 15 thousand nanostructure diffraction patterns obtained at SACLA .

A. Sakdinawat and C. Chang, Patent Pending (2013)C. Chang and A. Sakdinawat, submitted (2014)

Scientific AchievementNew methods for fabricating ultrahigh aspect ratio, 3D x-ray diffractive nanostructures enables high resolution, high efficiency manipulation of hard x-rays, and exploration of new FEL science.

Significance and ImpactA wide range of hard x-ray synchrotron and FEL sciences can be advanced using these new nanofabrication capabilities.

Research Details– High resolution, high efficiency, arbitrarily shaped x-

ray diffractive optics can now be fabricated. Hard x-ray optics tested at SSRL demonstrated greater than 20% efficiency at 9 keV, and with optimization, efficiencies approaching 40% are within reach; pathways to efficiencies approaching 70% are being pursued.

– Single molecule imaging with FELs requires alignment and reconstruction algorithm development. This is significantly aided by novel nanofabricated structures.

a

b

c d e

f

g

h

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First Observation of Theoretical Predicted novel electronic structure – the Hofstadter Butterfly – Predicted in 1977, this novel energy structure emerges when electrons

are confined in two dimensions and subjected to both a periodic potential energy and a strong magnetic field. Electronic conductivity and capacitance measurements of atomically thin graphene on an atomically flat BN substrate at low temperatures and high magnetic fields show the predicted self-similar patterns. (Kim, Columbia, and Ashorri, Jarillo-Herrero at MIT).

Controlling Light-Matter Interactions with Metamaterials– Metamaterial with a zero-index of refraction has been fabricated that

creates a phase mismatch–free environment for nonlinear electromagnetic propagation, enabling realization of novel non-linear effects (Zhang, LBNL).

Manipulating Dirac Electrons with Ultrafast Laser Pulses– Ultrafast laser pulsed were used to populate the spin polarized

electronic surface states of a topological insulator. The persistent surface metallic state is maintained as it is continuously filled by electrons from the bulk, demonstrating the feasibility of manipulating these electrons for technological applications. (Sobota, SLAC).

Materials Sciences and Engineering DivisionMoving towards Novel, Exotic Materials

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Time

Chemical Sciences, Geosciences and Biosciences DivisionFundamental Science to Enable Advanced Engine and Fuel Modeling

Measurement of Previously Unobserved Autoignition Intermediates─ Produced, observed and directly measured reaction kinetics for

hydroperoxyalkyl radicals (QOOH) which are key intermediates for initiating the combustion process.

─ Measurements performed at the ALS provide further details to improve autoignition chemistry predictive modeling (Zádor et al., SNL).

Quantum Tunneling Affects Engine Performance─ Determined molecular reaction rates for surrogate biodiesel fuels by first-

principles quantum chemical calculations, and found that inclusion of tunneling reactions in high-fidelity engine models has a noticeable impact on engine performance.

─ Such calculations will assist in the design and optimization of compression-ignition engines (Davis et al., ANL).

New Conceptual Model for High-Pressure Fuel Injection Processes

─ Established a new fundamental theory on how spray atomization is replaced by diffusion-dominated mixing without droplet formation at supercritical conditions, where molecular interfaces broaden and transition into a continuum regime.

─ Experimental evidence at actual device operating pressures validates the conceptual model and further challenges the current classical view of spray atomization in typical diesel engines (Dahms et al., SNL).

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1996 1997 1998 1999 2000 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 20130

1,000

2,000

3,000

4,000

5,000

6,000

7,000

8,000

9,000

10,000

11,000

12,000

13,000

14,000

15,000

16,000

CFN CNMCINT MFCNMS ShaRENCEM EMCLujan HFIRSNS IPNSHFBR LCLS APS ALSSSRL NSLS

Fiscal Year

Nu

mb

er o

f U

sers

More than 300 companies from various sectors of the manufacturing, chemical, and pharmaceutical industries conducted research at BES scientific user facilities. Over 30 companies were Fortune 500 companies.

BES User Facilities Hosted Over 15,000 Users in FY 2013

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FY08 FY09 FY10 FY11 FY12 FY130

500

1000

1500

2000

2500 CNMSTMFCINTCNMCFN

To

tal

Us

ers

Average >400 users per NSRC currently; mostly badged users

Very High user satisfaction

Users not from Host Lab

Host DOE Lab - associated with host user facility

Host DOE Lab - not associated with host user

facility

0%

20%

40%

60%

80%

100%CNM 2012

TMF 2012

CINT 2012

CFN 2012

CNMS 2012 Users not from Host Lab

Host DOE Lab - associated with host user facility

Host DOE Lab - not associated with host user

facility

-

100

200

300

400

User Numbers at the NSRCs Continue to Increase

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2013 NSRC Users

NSRCs and Industry UsersBalance Between Large and Small Company Research

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25

Examples of Industry Use of NSRCs

High Performance

Fuel Cells

Understanding

limitations to new

Nanostructured Thin

Film (NSTF) catalyst

activity

to improve

Performance and

durability of fuel

cells

Drug Discovery

Developed a new

cryogenic electron

tomography (cryo-

EM) technique to

probe new

mechanisms such

as the transfer of

cholesterol ester

proteins for

pharmaceuticals

development

Ultradense Memories

Expertise in polymer

nanostructure self-

assembly and

electron microscopy

can be applied to

Terabit/cm2 scale

magnetic memories

for computing and

imaging

Disease Therapeutics

Groundbreaking

nanoscience highly

sensitive technique

for detecting

misfolded proteins

could help pinpoint

Alzheimer’s in its

early stages and

enable researchers

to discover new

disease therapies.

TMF CFN TMF CNMS/ShaRE

Advanced MicroprocessorsUnique hard x-ray

Nanoprobe enables

nondestructive

measure of in-situ

strain distributions in

silicon-on-insulator

(SOI)-based CMOS

for sub 130 nm

microprocessor

technology.

CNM

2000 2001 2002 2003 2004 2005 2006 2007 2008 2009 2010 2011 2012 2013 2014——

200,000

400,000

600,000

800,000

1,000,000

1,200,000

1,400,000

1,600,000

1,800,000

EFRCs+Hubs

Core Research

Facility Operations

Construction+MIE+OPC

Total

Fiscal Year

$ in

thou

sand

s

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BES Budgets and Portfolios – NNI & Beyond

HFI 2005-

All five NSRCs operational

2008-

NNI 2001-

NSRCs constructions 2003-2008

Solar Fuels Hub (JCAP) 2010-

Batteries Hub (JCESR) 2013-

EFRCs 2009-

Strategic Planning and Program Development

1999 2006 2012

27

2002 2004 20102000

EFRCs

Solar Fuels Hub

2008

BESAC

BES

http://science.energy.gov/bes/news-and-resources/reports/

2014

NNI

New BESAC Report

HFI

Batteries Hub

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BESAC New Charge on Strategic Planning for BES Research

From: Dr. Pat Dehmer (Acting Director of Office of Science)

The new BESAC study should evaluate the breakthrough potential of current and prospective energy science frontiers based on how well the research advances the five grand science challenges. Your report will advise BES in its future development of focused, effective research strategies for sustained U.S. leadership in science innovation and energy research.

I ask BESAC to consider the following questions in formulating the study plan:

What progress has been achieved in our understanding of the five BESAC Grand Science Challenges?

What impact has advancement in the five Grand Science Challenges had on addressing DOE’s energy missions? With evolving energy technology and U.S. energy landscape, what fundamental new knowledge areas are needed to further advance the energy sciences? Please consider examples where filling the knowledge gaps will have direct impacts on energy sciences.

What should the balance of funding modalities (e.g., core research, EFRCs, Hubs) be for BES to fully capitalize on the emerging opportunities?

Identify research areas that may not be sufficiently supported or represented in the US community to fully address the DOE’s missions.