The annual award honors directors of federal laboratories who have made significant contributions that support technology transfer both inside and outside their organizations. Kluse has served as laboratory director since 2007. Between 2007 and 2011, PNNL:

• Filed 1,216 invention disclosures.
• Received 217 U.S. patents and dozens of foreign patents.
• Issued 147 new licenses.
• Earned 16 R&D 100 awards.
• Earned 12 FLC Awards for Excellence in Technology Transfer.

Under Kluse's leadership, PNNL has been involved in the formation of Innovate Washington, a nonprofit organization that aims to accelerate technological innovation in Washington state by bringing together universities, national labs, entrepreneurs and others involved in technology transfer. Kluse is also a frequent public advocate for the strategic alignment of research with technology transfer and strongly supported the streamlining of PNNL's technology transfer operations.

"We have a great team of commercialization leaders and researchers here at PNNL," Kluse said. "It's their hard work and commitment to producing results every day that makes recognition like this possible."

"Mike is a very deserving recipient of this award, and PNNL is fortunate to have such a strong advocate of technology commercialization as its leader," said Cheryl Cejka, PNNL's technology commercialization director. "With his support, we're consistently improving the way we approach commercialization at PNNL, and elevating our performance and our impact at the state and national levels. We're seeing excellent results on many fronts, and his leadership is significant in enabling our success."

The Federal Laboratory Consortium announced today that PNNL is receiving a 2012 Excellence in Technology Transfer award. The consortium is a nationwide network that encourages federal laboratories to transfer lab-developed technologies to commercial markets. PNNL has been honored by the FLC more than any other federal laboratory with this award, collecting 75 awards since the program began in 1984. The award will be presented May 3 at the consortium's annual meeting in Pittsburgh, Penn.

Improving protein investigations with new, durable electrospray tips

Scientists can better understand larger biological molecules such as proteins with the help of a tiny glass tube, called an emitter, that's used in electrospray ionization mass spectrometry. PNNL scientists developed a new way to manufacture emitters that is being used by Michrom Bioresources, Inc. of Auburn, Calif. Mass spectrometer instruments equipped with the improved emitters can advance research related to human health, the environment, petrochemicals, drug development and more.

Electrospray ionization mass spectrometry examines macromolecules and other chemicals of interest by mixing them in a liquid and using an electrically charged emitter to turn the liquid sample into charged particles that are directed into a mass spectrometer. Traditionally, the tapered ends of emitters are made by heating a glass capillary and pulling until the end forms a fine tip. But this method can also make the capillary's narrow opening — which is as wide as a horse hair — even smaller at the tip. This often causes particles to get stuck in the tip, which produces unreliable readings and costly instrument downtime. PNNL's process forms the tapered end by etching capillary tubes in a hydrofluoric acid solution. The method consistently creates an external taper without changing the capillary's internal diameter, which allows emitters to spray aerosols at extremely low, controlled rates without clogging. This enables more of the sample to be analyzed by the mass spectrometer, which helps scientists learn more about the molecules they study.

PNNL licensed the patents behind the technique to Michrom in a matter of months after helping the company evaluate the new tips. Michrom began selling the new emitters as part of its CaptiveSpray^TM ion source in October 2010. Six months later, Michrom was acquired by Bruker Corporation, which could expand opportunities for the technology's use.

More information about PNNL innovations available for license can be found online at http://availabletechnologies.pnl.gov/default.aspx. Business inquiries can be directed to 1-888-375-PNNL or techcomm@pnl.gov.

The analysis is the first time researchers have accurately quantified the molecular-scale interactions between the gases — either hydrogen or methane, aka natural gas — and the water molecules that form cages around them. A team of researchers from the Department of Energy's Pacific Northwest National Laboratory published the results in Chemical Physics Letters journal online December 22, 2011.

The results could also provide insight into the process of replacing methane with carbon dioxide in the naturally abundant "water-based reservoirs," according to the lead author, PNNL chemist Sotiris Xantheas.

"Current thinking is that you need large amounts of energy to push the methane out, which destroys the scaffold in the process," said Xantheas. "But the computer modeling shows that there is an alternative low energy pathway. All you need to do is break a single hydrogen bond between water molecules forming the cage — the methane comes out, and then the hydrate reseals itself."

Cagey Ice

Gas hydrates — especially methane hydrates, which store natural gas — look like ice but actually hold burnable fuel. Naturally found deep in the ocean, water and gas interweave in the hydrates, but little is known about their chemical structure and processes occurring at the molecular level. They have been known to cause problems for the petroleum industry because they tend to clog pipes and can explode. A methane hydrate produced the bubble of methane gas that contributed to 2010's Gulf of Mexico oil spill.

In previous work, Xantheas and colleagues used computer algorithms and models to examine the water-based, ice-like scaffold that holds the gas. Water molecules form individual cages made with 20 or 24 molecules. Multiple cages join together in large lattices. But those scaffolds were empty in the earlier analysis.

To find out how fuels can be accommodated inside the water cages, Xantheas and PNNL colleague Soohaeng Yoo Willow built computer models of the cages with either hydrogen gas — in which two hydrogen atoms are bound together — or methane gas, a small molecule made with one carbon and four hydrogen atoms.

In the hydrogen hydrates, which could potentially be used as materials for hydrogen fuel storage, a small hollow cage made from 20 water molecules could hold up to a maximum of five hydrogen molecules and a larger cage made from 24 water molecules could hold up to seven.

The maximum storage capacity equates to about 10 weight-percent, or the percentage of hydrogen by mass in the chunks of ice, although packing hydrogen in that tight puts undue strain on the system. The Department of Energy's goal for hydrogen storage — to make the fuel practical — is above 5.5 weight-percent.

Experimentally, hydrogen storage researchers typically measure much less storage capacities. The computer model showed them why: The hydrogen molecules tended to leak out of the cages, reducing the amount of hydrogen that could be stored.

The researchers found that adding a methane molecule to the larger cages in the pure hydrogen hydrate, however, prevented the hydrogen gas from leaking out. The computer model showed the researchers that they could store the hydrogen at high pressure and practical temperatures, and release it by reducing the pressure, which melts it.

Water Gates

Understanding how the gas interacts and moves through the cages can help chemists or engineers store gas and remove it at will. Willow and Xantheas' computer simulations showed that hydrogen molecules could migrate through the cages by passing between the figurative bars of the water cages. However, the cages also had gates: Sometimes a low-energy bond between two water molecules broke, causing a water molecule to swing open and let the hydrogen molecule drift out. The "gate" closed right after the molecule passed through to reform the lattice.

With methane hydrates, some fuel producers want to remove the gas safely to use it. Others see the emptied cages as potential storage sites for carbon dioxide, which could theoretically keep it out of the atmosphere and ocean, where it warms the earth and acidifies the sea. So, Willow and Xantheas tested how methane could migrate through the cages.

The water cages were only big enough to comfortably hold one methane molecule, so the chemists stuffed two methanes inside and watched what happened. Quickly, one of the water molecules forming the cage swung open like a gate, allowing one methane molecule to escape. The gate then slammed shut as the remaining methane scooted into the middle of the cage.

"This process is important because it can happen with natural gas. It shows how methane can move in the natural world," said Xantheas. "We hope this analysis will help with the technical issues that need to be addressed with gas hydrate research and development."

Xantheas said performing computer simulations with carbon dioxide instead of methane might help determine whether it's chemically feasible to store carbon dioxide in hydrates.

This work was supported by the Department of Energy Office of Science. Computer resources used were at the National Energy Research Scientific Computing Center at DOE's Lawrence Berkeley National Laboratory in Berkeley, Calif.

Reference: Soohaeng Yoo Willow and Sotiris S. Xantheas, 2011/12. Enhancement of Hydrogen Storage capacity in Hydrate Lattices, Chem. Phys. Lett. Dec. 22, 2011, doi: 10.1016/j.cplett.2011.12.036. (http://www.sciencedirect.com/science/article/pii/S0009261411015314)

With the ability to compute as fast as about 20,000 typical personal computers combined, the Olympus supercomputer is the first large-scale computer exclusively available to PNNL researchers and their collaborators.

"Taking a cue from Washington state's Mount Olympus, this computer is enabling PNNL scientists to reach new scientific heights — and at a low cost," said Kevin Regimbal, director of the new PNNL Institutional Computing program. "PNNL has pooled its resources in a tough economy to build the best possible computational resource that will enable new scientific discoveries."

Before, PNNL research staff purchased smaller computer systems for their specific research project needs, but the size and power of those systems were limited to individual project budgets. Now PNNL research projects can use Olympus.

"PNNL is getting more computer power for its investment, since costs are reduced when we purchase components in large volumes," Regimbal said.  The system's larger size also allows scientists to complete significantly more complex calculations, which help them dig deeper into their research areas, he added.

The initial purchase and installation of Olympus cost $4.4 million. About $3.9 million of that came from internal lab funding for general computing capabilities, while $500,000 came from individual PNNL research projects that invested in specific capabilities needed for their work.

Energy-efficient cooling

Unlike other large-scale computers, Olympus doesn't use air conditioning to remain cool. Instead, it uses water. The novel system uses a closed loop of water that absorbs the heat generated by Olympus as it crunches data.

The system is expected to use about 70 percent less energy than traditional computer cooling with air conditioning, which could save PNNL as much as $61,000 a year on Olympus' cooling costs.

Discovery through computation

Olympus is the heart of the new PNNL Institutional Computing program, which aims to advance scientific discovery through computational science. The cluster became fully operational in mid-October 2011 and it's already working on many PNNL research projects. Olympus is helping analyze how power grids of the future could operate and design better batteries for energy storage.

The system will also be used to improve computer models developed at PNNL, such as the NW Chem computational chemistry suite and STOMP, which simulates the movement of water and contaminants below ground. And PNNL is encouraging its scientists who may not normally use computation as part of their research to consider incorporating it in their next project with the help of the new system.

"High performance computing and simulation will be essential to future scientific discoveries.  Olympus allows PNNL to be a player in that future," said Steven Ashby, PNNL's deputy director of science & technology. "It also will help us to nurture a culture of computational science that will enable our scientists and engineers to solve some of the most pressing problems facing the nation."

Olympus Fast Facts:

• Theoretical peak processing speed of 162 Teraflops, meaning Olympus can complete computations as fast as about 20,000 typical personal computers combined.
• 80 Gigabytes per second of disk bandwidth, meaning it can read and write information to a disk about 800 times faster than a typical personal computer.
• 38.7 Terabytes of total memory, equaling the memory of about 10,000 typical personal computers combined.
• 4 Petabytes of total disk space provided by Advanced HPC. The system's disk space is the same as about 4,000 typical personal computers or 80,000 standard DVDs combined.
• 604 computer nodes provided by Atipa, including 1,200 dual AMD Interlagos 16-core processors
• About 3.75 miles of interconnect cable provided by Atipa, including a 648-port QLogic core switch
• Motivair Chilled Door rear-door rack cooling system
• A graphic processing unit (GPU) testbed of 32 nodes, with each node consisting of a dual AMD Interlagos 16-core processor running at 2.1 Ghz, 64 Gigabytes of memory, 1 Terabyte of local disk space, a Quad Data Rate InfiniBand network and one NVIDIA Tesla M2090 GPU.

Reporting their findings December 12 in the journal Atmospheric Chemistry and Physics, co-author atmospheric chemist Xiaohong Liu at the Department of Energy's Pacific Northwest National laboratory said, "In addition to the emission controls, the weather was very important in reducing pollution. You can see the rain washing pollution out of the sky and wind transporting it away from the area."

Liu and colleague Chun Zhao at PNNL and at the Chinese Academy of Sciences in Beijing took advantage of the emission controls China put into play before and during the August Olympics to study the relative contributions of both planning and nature. Chinese officials restricted driving, temporarily halted pollution-producing manufacturing and power plants, and even relocated heavy polluting industries in preparation for the games.

To find out if the controls worked as well as people hoped, the researchers modeled the pollution and weather conditions in the area before, during and after the Olympics. They compared the model's results with measured amounts of pollution, which matched well.

Adding up the sources of pollution and the sinks that cleared it out, the team found that emission sources dropped up to a half in the week just before and during the Olympics. And while some pollution got washed out by rain or fell out of the sky, most of it got blown away by wind.

"They got very lucky. There were strong storms right before the Olympics," said Liu.

In addition to rain, wind also helped. Beijing is bordered on the south by urban areas and on the north by mountains, so wind blowing north would carry more pollution into the city. Examining the direction of the wind, the researchers saw that it generally blew south in the time period covering the Olympic period.

"The area we looked at is about 50 miles south. This suggests that emission controls need to be on a regional scale rather than just a local scale," said Liu.

The importance of regional controls meshes well with previous research on 2008 Olympics air quality that focused on nitrogen-based pollutants.

Next, the researchers will be examining the effect of pollution on other weather events and climate change in China. Pollutants are very small particles, and some suspect they might be causing fog to form rather than rain due to numerous pollution particles in China, Liu said.

This work was supported by the U.S. Department of Energy Office of Science, the National Natural Science Foundation of China, and the Ministry of Environmental Protection of China.

Reference: Yi Gao, Xiaohong Liu, Chun Zhao, and Meigen Zhang. Emission controls versus meteorological conditions in determining aerosol concentrations in Beijing during the 2008 Olympic Games, 2011 Atmos. Chem. Phys. 11, 12437-12451, DOI 0.5194/acp-11-12437-2011 (http://www.atmos-chem-phys.net/11/12437/2011/acp-11-12437-2011.html).

The PNNL honorees and the AAAS sections that elected them are: Nathan Baker, chemistry; Theodore (Ted) Bowyer, physics; Karl Mueller, chemistry; Karin Rodland, biological sciences; and Hussein Zbib, engineering.

The five will be honored at an induction ceremony Feb. 18, 2012 at the AAAS annual meeting in Vancouver, Canada.

The five selections bring the Richland-based national laboratory's total of AAAS fellows to 52.

Nathan Baker

Baker's research is in the areas of computational biophysics, nanotechnology, and informatics.  He currently serves as the chief scientist for Signature Sciences at PNNL and the laboratory's Signature Discovery Initiative.  Signatures are distinguishing collections of features that identify, detect or predict a phenomena of interest, such as cyber intrusion, energy grid failure or disease progression. 

Baker is actively involved in the development of new algorithms and software for computational biology and modeling in support of several research projects.  He leads a National Cancer Institute activity called the caBIG Nanotechnology Working Group that is developing computational methods for the prediction of nanomaterial properties and the design of improved nanoparticles.  He is also chair for an American Society for Testing and Materials (ASTM) subcommittee on nanotechnology informatics that is working to develop new standards for data sharing and analysis in nanotechnology.  Baker is an editorial board member for the Biophysical Journal and editor-in-chief for Computational Science & Discovery.

After his research training at the University of California, San Diego, Baker joined the Department of Biochemistry and Molecular Biophysics at Washington University in St. Louis in 2002 and was promoted to associate professor with tenure in 2006.  He joined PNNL in 2010.  Baker earned a bachelor's degree from the University of Iowa and a doctorate from UC San Diego.

Ted Bowyer

Bowyer is an internationally recognized expert in nuclear nonproliferation and nuclear physics, specifically the detection of extremely low level airborne radioactive emissions that are definitive signatures for nuclear explosions. 

At PNNL, he manages the Nuclear Explosion Monitoring and Policy program.  In addition to performing fundamental and applied research in the development of systems to detect signs of proliferation, Bowyer has served as a scientific advisor on issues related to the Comprehensive Nuclear-Test-Ban Treaty Organization.  He has also served as an advisor to the International Atomic Energy Agency, the U.S. State Department, National Academy of Sciences and at the Conference on Disarmament.

Bowyer joined PNNL in 1995 and was named a Laboratory Fellow in 2011.  He is a recipient of the Federal Laboratory Consortium Award for the design of the Automated Radioxenon Sampler-Analyzer, or ARSA, which detects nuclear detonations by analyzing the atmosphere for traces of radioactive material that seeps from underground nuclear explosions.   He earned a bachelor's degree from the University of Michigan, and a doctorate from Indiana University in Bloomington.

Karl Mueller

Mueller's research focuses on the development and utilization of solid-state nuclear magnetic resonance, or NMR, techniques to address unresolved questions in materials and environmental science that require advanced characterization tools and multi-disciplinary approaches.  Mueller joined PNNL in 2010 after serving 17 years as a professor at Penn State University.  At PNNL, Mueller is establishing a research program that uses novel NMR methods to address problems such as the development and characterization of industrial catalysts and the molecular-level understanding of the fate and transport of pollutants in the environment. 

Mueller is based at EMSL, the Environmental Molecular Sciences Laboratory located on the PNNL campus.  Before joining the PNNL staff at EMSL, Mueller was an active and prolific EMSL user, and was a member of EMSL's User Advisory Committee from 2007 to 2010

Mueller is a Laboratory Fellow, the highest rank awarded to scientists and engineers at PNNL.  He earned a bachelor's degree in chemistry from the University of Rochester, a Certificate of Post Graduate Studies from Cambridge University in England, and a doctorate from the University of California, Berkeley.  He remains on the Penn State faculty and is an adjunct faculty member at Washington State University.

Karin Rodland

Rodland, a cancer cell biologist, is the science lead for National Institutes of Health programs at PNNL.  She has an international reputation for using proteomics — the study of the structure and function of proteins — to identify biomarkers that can provide early detection of cancer and other diseases. Rodland's research is focused on understanding the fundamental differences between cancer cells and their normal counterparts, which can assist in early detection of diseases.

Before coming to PNNL, Rodland spent 17 years on the faculty at the Oregon Health Sciences University in Portland where she focused, among other projects, on characterizing "signal pathways," or chemical reactions in cells, to detect ovarian cancer.  At PNNL, Rodland has been recognized for taking a systems biology approach to her research, characterizing the complex interactions between various signaling pathways in breast cancer.  She has also promoted the use of PNNL's proteomics capabilities for the discovery of biomarkers for cancer and other diseases. She has funding from the National Cancer Institute to integrate PNNL's proteomic capabilities with gene-level studies conducted by The Cancer Genome Atlas to develop biomarkers for breast and ovarian cancer.

Rodland was named a Laboratory Fellow in 2008.  She earned a bachelor's degree in biology from Hood College in Frederick, Md., and a doctorate in biology from Syracuse University.

Hussein Zbib

Zbib's research focuses on the behavior of materials — particularly the thermo-mechanical behavior — at the nano and micro scales in an effort to create more durable materials that will stand stress.

On the small end of the spectrum, nanometer to micrometer, his work includes investigating the physical characteristics and mechanical performance of metals and composites with implications to nanostructured materials and thin films, such as those used in micromechanical systems, microelectronics and medical diagnostics. On the large end of the length scale spectrum, micrometer to macrometer, his research focuses on the behavior of metals and geological materials under extreme conditions, such as shockwaves, metal forming and high speed machining, superplastic forming, as well as earthquake and soil engineering.

Zbib joined PNNL in 2011 and has a dual appointment, serving as a professor of mechanical and materials engineering at Washington State University as well as a Laboratory Fellow at PNNL.  Zbib earned bachelor's and master's degrees and a doctorate from Michigan Technological University in Houghton, Mich.  He is a fellow of the American Society of Mechanical Engineers, or ASME, a member of the Lebanese Academy of Sciences and serves as editor of the Journal of Engineering Materials and Technology.

Understanding Human and Environmental Systems at Regional Scales

As the Earth's climate system responds to increased atmospheric greenhouse gases, changes will occur to different regions of the world. Crops may fail in one area and blossom in another, fresh water might become rare or instead flood human settlements or reservoirs, or the demand for energy might overwhelm some power systems as cooling and heating needs change. To aid decision-makers such as politicians and resource managers better understand their options, PNNL researcher Kathy Hibbard and colleagues are developing a framework that knits together climate, economics, human and natural resources on regional scales. Various models of regional climate, crop productivity, socio-economics, energy and technology changes form the skeleton of an integrated Regional Earth System Model, or iRESM. The computational challenges of putting these models together will require novel solutions. For example, one model component divides the United States up into equal grids while others use state boundaries or utility zones. The time scales that different models use to simulate events range from seconds to years to decades. Using a 10-state region in North America as a pilot study, the research team from PNNL and the Joint Global Change Research Institute in College Park, Md., will be guided by needs of stakeholders to build a modeling framework that analyses supply and demand of variables related to water, food, energy, and buildings.

GC22C-01: Regionally Integrated Earth System Modeling, Dec. 6, 10:20 a.m., Moscone West Rm 3003 in GC22C Regional Climate Modeling 2: Integrated Earth Systems Modeling at Global and Regional Scales. Media contact: Mary Beckman, mary.beckman@pnnl.gov, (509) 375-3688.

Estimating global, on-shore potential for power from wind

Experts say wind power has the potential to supply a much larger portion of global energy. But how much more? PNNL scientists used higher-resolution, on-shore wind speed data to estimate how much power wind could provide regionally and globally, and at what cost. They also investigated the uncertainties that surround wind supply estimates, such as land use suitability, turbine cost and financing assumptions. For example, estimates can vary greatly based upon how land suitability is measured, such as the assumed amount of cropland that can be used for wind development. Less impactful to the estimate is the cost of connecting wind resources to the existing transmission grid. PNNL's Yuyu Zhou and his team will present a poster that explains the research and results.

GC41D-0861: Global Onshore Wind Energy Potential and Its Uncertainties. Dec. 8, 8 a.m. - 12 noon, Moscone South, Halls A-C. Media contact: Annie Haas, anne.haas@pnnl.gov, (509) 375-3732.

Getting to know the in-betweens of carbon sequestration

A new kind of nuclear magnetic resonance analysis can help scientists better evaluate the potential of underground sites to safely sequester greenhouse gas carbon dioxide emissions. The technique, called high-pressure magic angle spinning NMR, allows researchers for the first time to understand the details of the multi-step chemical reactions that turn supercritical carbon dioxide into solid mineral compounds in situ, or under the same conditions that they would occur underground. Those details include identifying the reaction intermediates, which could help evaluate how well specific sites might sequester carbon dioxide into stable solids. PNNL's John Loring will present a poster that explains high-pressure magic angle spinning NMR and its analysis of high-pressure, high-temperature carbonation reactions involving the minerals brucite and forsterite. Instruments for the technique were developed at EMSL, DOE's Environmental Molecular Sciences Laboratory user facility at PNNL.

GC51B-0967: Mineral Carbonation in Wet Supercritical CO2: An in situ High-Pressure Magic Angle Spinning Nuclear Magnetic Resonance Study, Dec. 9, 8 a.m. - 12 noon, Moscone South, Halls A-C. NOTE: John Loring is taking the place of Flaviu Turcu, who was originally scheduled to present. Media contact: Franny White, franny.white@pnnl.gov, (509) 375-6904.

The agreements include two with Maryland and California companies that are part of the White House's Startup America initiative, which was launched in January and is designed to help young companies grow, move innovative technologies into the marketplace and create good-paying jobs in the United States.  All were signed with a $1,000 fee to provide entrepreneurs a low-cost way to examine each technology's suitability for their business plans. The PNNL-developed technologies were made available the on the laboratory's Available Technologies website as well as on DOE's Energy Efficiency and Renewable Energy website, the Energy Innovation Portal.

"PNNL is focused on driving emerging technologies toward outcomes that solve issues of national importance," said Cheryl Cejka, PNNL's director of technology commercialization. "We have a long history of working closely with entrepreneurs and early stage companies to develop and adapt our innovations into new or improved products and services. The Startup America options are just a few of our latest examples."

Vorbeck Materials, based in Jessup, Md., optioned a PNNL-developed method for building tiny titanium oxide and carbon structures that greatly improve the performance of lithium ion batteries. The rechargeable batteries are widely used in portable devices such as laptops, and are used in most electric vehicles. Vorbeck, a manufacturer and developer of applications using its proprietary graphene material, optioned the technology for use in a graphene-based electrode for lithium air and lithium sulfur batteries. The new material stores twice as much electricity at high charge/discharge rates as current lithium ion batteries, and creates increased battery capacity and a longer cycle life.

A PNNL technology that supports the minimization of high-cost platinum use in polymer electrolyte membrane (PEM) fuel cells was optioned by startup Evaxa Energy Systems, LLC. Headquartered in Corona Del Mar, Calif., Evaxa optioned the fuel cell technology with the goal of incorporating it into a low-cost PEM fuel cell. PEM fuel cells are primarily used for backup power. The optioned technology reduces the cost of manufacturing the fuel cells by up to one-third without decreasing overall performance, and improves stability and life of the fuel cell. 

A third option was granted based on PNNL's award-winning millimeter wave technology. Originally developed to protect air travelers, the technology utilizes millimeter waves that penetrate clothing and reflect off the body, sending signals back to a transceiver. Newly formed VisiRay, located in Corvallis, Ore., signed an option agreement for a new application of the technology. The company's business plan is based on manufacturing devices to detect pests in buildings. Each year, pests cause many millions of dollars in damage  to homes and commercial buildings. If successfully developed, VisiRay's intended products will allow inspectors to see through drywall particle boards, and view clear images of pests on the other side of the wall. The company was started by University of Oregon Lundquist Center for Entrepreneurship MBA students participating in PNNL's University Technology Entrepreneurship Program.

As part of the Startup America Partnership, DOE initiated the "Next Top Energy Innovator" program, which reduces the cost of options to license available patents to U.S. start-up companies to $1,000-a fraction of the usual cost. The agreement provides the company a one-year to option to obtain an exclusive license to the technology for a specified field of use.

The GSA commissioned PNNL to conduct a post-occupancy evaluation of 22 "green" federal buildings from across the country. In the report, PNNL found that, on average, green buildings, compared to commercial buildings in general:

• Cost less to maintain, by 19 percent,
• Use less energy, by 25 percent, and less water, by 11 percent,
• Emit less carbon dioxide, by 34 percent, and
• Have more satisfied occupants, by 27 percent.

"To measure green building performance you must look at the building holistically, which includes the occupants and maintenance impacts in addition to the commonly targeted energy and water use," said Kim Fowler, a senior research engineer and buildings relationship manager at PNNL, who is lead author of the paper. "One can design and construct a building well, with the greenest of specifications, but if it's not operated well or isn't meeting the needs of the occupants, the grandest intents go out the operable window," she said.

The PNNL team conducted the analysis in seven of GSA's national administrative regions to evaluate how well its sustainably designed buildings are performing in comparison to average commercial buildings and to GSA's baseline measurements of its sustainably constructed buildings. Researchers worked with building contacts to collect data from utility bills about energy and water use, maintenance and operations costs, and waste and recycling costs. They also conducted a survey to glean information about occupant commute and satisfaction. They then compared those results to national averages.

One of the buildings evaluated is the United States Courthouse in downtown Seattle. The courthouse has been deemed one of the safest structures ever built. In 2004 the courthouse won GSA's award for construction excellence. It features radiant floor heating, high efficient lighting, an energy management system, natural gas boiler and waterless urinals. PNNL's analysis found that, despite a slightly higher janitorial cost, the U.S. Courthouse's operating costs are 35 percent lower than the industry baseline.

PNNL has conducted similar evaluations on more than 50 federal buildings over the past five years for GSA, the Department of Energy, Army, Navy and soon the Air Force. To read more visit the GSA's blog.

Buildings Evaluated

East coast:

• Census Bureau Office Complex, Suitland, Md.
• SAMHSA Metropolitan Service Center, Rockville, Md.

Midwest:

• Rush H. Limbaugh U.S. Courthouse, Cape Girardeau, Mo.
• Carl T. Curtis NPS Midwest Regional Headquarters, Omaha, Neb.
• Davenport U.S. Courthouse, Davenport, Iowa
• Nathaniel R. Jones Federal Building and U.S. Courthouse, Youngstown, Ohio
• Howard M. Metzenbaum U.S. Courthouse, Cleveland, Ohio
• DHS Citizenship & Immigration Services, Omaha, Neb.

Mountain:

• Alfred A. Arraj U.S. Courthouse, Denver
• EPA Region 8 Headquarters, Denver
• Lloyd D. George U.S. Courthouse, Las Vegas
• DOT Colorado Field Office, Lakewood, Colo.
• Scowcroft IRS Utah Field Office, Ogden, Utah

Pacific Northwest:

• Auburn SSA Teleservice Center, Auburn, Wash.
• United States Courthouse, Seattle
• Wayne L. Morse U.S. Courthouse, Eugene, Ore.

Southeast:

• John J. Duncan Federal Building, Knoxville, Tenn.
• Chas E. Bennett Federal Building, Jacksonville, Fla.
• James H. Quillen U.S. Courthouse, Greeneville, N.C.

West coast:

• Robert E. Coyle U.S. Courthouse and Federal Building, Fresno, Calif.
• San Francisco Federal Building, San Francisco
• Santa Ana Federal Building, Santa Ana, Calif.

"The PNNL Lab Homes project is the first of its kind in the Pacific Northwest region," said Steve Shankle, director of PNNL's Electricity Infrastructure and Buildings Division. "The facilities will be an excellent resource for PNNL and its regional and national partners to test a variety of smart and energy efficient technologies that ultimately may be used in homes in the Northwest and throughout the U.S."

Shankle noted that residential buildings currently account for about 22 percent of the nation's annual energy use so widespread adoption of energy-saving technologies could significantly reduce the nation's energy needs as well as lessen environmental effects from energy use, and result in smaller energy bills for residents.

PNNL and its partners will use the identical, 1,500 square-foot Marlette manufactured homes for experiments focused on reducing energy use and peak demand on the electric grid.  Research and demonstration primarily will focus on technologies that can be added to a home after construction, and the homes will offer a side-by-side ability to test and compare new ideas and approaches that are applicable to site-built as well as manufactured homes in the region.

The first project will be a nine-month study of highly insulating windows, purchased from Jeld-Wen, with future research focused on smart grid appliances provided by GE Appliances. Researchers will assess the ability of the highly insulating windows to reduce the energy and cost to the homeowner. Researchers also will evaluate how well the windows can enhance comfort in the home compared to standard, double-pane windows commonly found in many existing homes across the country.

In a second project, researchers will study the potential energy and cost savings smart appliances can provide. The appliances — including a range, refrigerator, dishwasher, clothes washer and clothes dryer — have the ability to respond to a pricing signal from an electric utility. The appliances can temporarily turn themselves off when prices are high — generally during times of peak demand on the grid, like after work — and then resume operation when prices lower, saving money and relieving stress on the grid.

In each study, one home will remain a control typifying an average, existing home in the region, while the other will test a new technology. Occupancy in each home will be simulated to account for human activity.

Organizations funding work in the PNNL Lab Homes project include the U.S. Department of Energy's Office of Energy Efficiency and Renewable Energy, the Bonneville Power Administration, DOE's Office of Electricity Delivery and Energy Reliability and the City of Richland, Wash. Battelle made the land available for the site for the home. The home is included in the footprint of the Tri-Cities Research District in north Richland. The home purchase and site work is being conducted under a competitive contract administered by PNNL.

For more information on current and future research projects visit labhomes.pnnl.gov. Watch PNNL's Graham Parker explain more about the project at: http://ims4.pnl.gov/winmedia/2011/labhomes/labhomes1.wmv.

One answer could lie with an unusual form of electrical conductivity that takes place at the junction of two oxides, materials made of oxygen and metal. When an oxide made up of alternating positively and negatively charged layers — called polar — is placed in direct contact with a nonpolar oxide, the interface between the two can conduct electricity in a way that could make some novel electronic devices possible.

But a group of scientists were recently surprised to find the interface of two particular complex oxides — the polar lanthanum chromium oxide, LaCrO₃, and the nonpolar strontium titanium oxide, SrTiO₃ — did not conduct electricity.

The scientists — from the Department of Energy's Pacific Northwest National Laboratory and the University College London in Britain — give a possible explanation for this unexpected result in a paper published in the Nov. 11 issue of Physical Review Letters. Their hypothesis challenges the reasoning that many use to explain conductivity at the interface of complex oxides.

"To create the next generation of electronic technologies that society needs to progress, a replacement for silicon will be needed," said PNNL Laboratory Fellow Scott Chambers, the paper's lead author. "Our research sheds light on why conduction may or may not occur in one candidate, complex oxides."

The leading explanation on why electrical conduction — the movement of electrons within a material — occurs at the interface of polar and nonpolar oxides is called electronic reconstruction.  This theory states that voltage builds up with each atomic layer in the polar material. This results in the polar oxide becoming electrically unstable. After the voltage builds up in a certain number of layers, some electrons are thought to flow from the polar oxide to the nonpolar oxide. This stabilizes the system and creates a conducting layer in the nonpolar oxide near the interface. Many scientists consider electronic reconstruction a universal phenomenon that creates conductivity wherever polar and nonpolar oxides intersect.

If that were the case, Chambers and his co-authors should have seen electrical conduction at the junction of LaCrO₃ and SrTiO₃. But when they placed metal pads in contact with the junction and tried to run electrical current along the interface, they found the interface was insulating instead of conductive. They did, however, find conduction while researching a similar composite for a previous study. The only difference between the two materials was that the previously studied composite contained aluminum instead of chromium.

The key, the research team proposes, is how you explain conductivity at polar-nonpolar interfaces. Electronic reconstruction assumes that precise, clear-cut regions exist for each oxide material, without any blending between the two. Chambers and his co-authors suggest that it's not that simple. Instead, they propose that atoms at the interface mix and rearrange when the junction is formed.

The team believes that atoms diffuse from the polar oxide, across the interface and trade places with atoms in the first few layers of the nonpolar oxide. In the case of the material that the team did find to be conductive, Chambers and his colleagues determined experimentally that lanthanum and aluminum ions from the polar LaAlO₃ replace strontium and titanium ions in the nonpolar SrTiO₃ in unequal proportions.

Since a lanthanum ion has one more electron in its outer shell than a strontium ion, lanthanum's movement gives the nonpolar side of the interface an extra electron. This can create conduction if the electron is free to move through along the interface.

On the other hand, an aluminum ion has one less electron in its outer shell than a titanium ion. So when an aluminum ion moves over, that site on the nonpolar side is then short an electron. If lanthanum and aluminum displace strontium and titanium in equal proportions, there wouldn't be any conductivity. But if more lanthanum than aluminum enters the nonpolar SrTiO₃, there is a net excess of electrons, which can lead to conduction.

Chambers and his co-authors propose that the latter is what happened in their previous research. But in the case of their new research on LaCrO₃ and SrTiO₃, the team concluded that lanthanum and chromium crossed over to the nonpolar side in equal amounts, making conduction impossible. The electronic structure of the chromium ion is also different enough from the aluminum ion that internal charge rearrangement can occur in LaCrO₃, but not in LaAlO₃.This can also stabilize the system, particularly when electrons from chromium interact with titanium that has moved into LaCrO₃, making an electronic reconstruction unnecessary.

"These results suggest that the popular electronic reconstruction model is too simplistic to be as universal is it is claimed to be," Chambers said. "Interfaces of polar and nonpolar oxides are extraordinarily complex and they defy simplistic explanations.  However, with sufficiently detailed understanding of their properties, this phenomenon can be understood, and may be useful for some novel electronic applications that cannot be done with conventional semiconductors such as silicon."

The team acknowledges that proving their hypothesis will be a challenge, as that would require knowing where all the atoms are near the interface. However, with advanced materials characterization techniques at PNNL and elsewhere, they plan to determine the interface structure with enough accuracy and completeness to develop an atomistic model of conduction — or lack thereof.

The experimental work for this research was conducted in the oxide epitaxy lab that Chambers oversees at EMSL, DOE's Environmental Molecular Sciences Laboratory user facility at PNNL.

This work was supported by DOE's Office of Science and the Royal Society.

REFERENCE: Chambers, SA, Qiao, L, Droubay, TC, Kaspar, TC, Arey, BW, Sushko, PV. "Band alignment, built-in potential, and the absence of conductivity at the LaCrO₃/SrTiO₃ (001) heterojunction." Physical Review Letters. Online Publication Date: Nov. 7, 2011. DOI: 10.1103/PhysRevLett.107.206802. http://prl.aps.org/abstract/PRL/v107/i20/e206802

The research provides the first clear evidence of how aerosols — soot, dust and other small particles in the atmosphere — can affect weather and climate; and the findings have important implications for the availability, management and use of water resources in regions across the United States and around the world, say the researchers and other scientists.

 "Using a 10-year dataset of extensive atmosphere measurements from the U.S. Southern Great Plains research facility in Oklahoma, we have uncovered, for the first time, the long-term, net impact of aerosols on cloud height and thickness, and the resultant changes in precipitation frequency and intensity," says Zhanqing Li, a professor of atmospheric and oceanic science at Maryland and lead author of the study. 

The scientists obtained additional support for these findings with matching results obtained using a cloud-resolving computer model. The study by Li and co-authors Feng Niu and Yanni Ding, also of the University of Maryland; Jiwen Fan of Pacific Northwest National Laboratory; Yangang Liu of Brookhaven National Laboratory; and Daniel Rosenfeld of the Hebrew University of Jerusalem, is published in the Nov. 13 issue of Nature Geoscience.

"These new findings of long-term impacts, which we made using regional ground measurements, also are consistent with the findings we obtained from an analysis of NASA's global satellite products in a separate study. Together, they attest to the needs of tackling both climate and environmental changes that matter so much to our daily life," says Maryland's Li, who is also affiliated with Beijing Normal University.

"Our findings have significant policy implications for sustainable development and water resources, especially for those developing regions susceptible to extreme events such as drought and flood. Increases in manufacturing, building of power plants and other industrial developments, together with urbanization, are often accompanied with increases in pollution whose adverse impacts on weather and climate, as revealed in this study, can undercut economic gains," he stresses.  

Tony Busalacchi, chair of the Joint Scientific Committee, World Climate Research Program, notes the significance of the new findings. "Understanding interactions across clouds, aerosols, and precipitation is one of the grand challenges for climate research in the decade ahead, as identified in a recent major world climate conference.  Findings of this study represent a significant advance in our understanding of such processes with significant implications for both climate science and sustainable development," says Busalacchi, who also is professor and director of the University of Maryland Earth System Science Interdisciplinary Center.

"We have known for a long time that aerosols impact both the heating and phase changes [condensing, freezing] of clouds and can either inhibit or intensify clouds and precipitation," says Russell Dickerson, a professor of atmospheric and oceanic science at Maryland. "What we have not been able to determine, until now, is the net effect. This study by Li and his colleagues shows that fine particulate matter, mostly from air pollution, impedes gentle rains while exacerbating severe storms.  It adds urgency to the need to control sulfur, nitrogen, and hydrocarbon emissions."

According to climate scientist Steve Ghan of the Pacific Northwest National Laboratory, "This work confirms what previous cloud modeling studies had suggested, that although clouds are influenced by many factors, increasing aerosols enhance the variability of precipitation, suppressing it when precipitation is light and intensifying it when it is strong. This complex influence is completely missing from climate models, casting doubt on their ability to simulate the response of precipitation to changes in aerosol pollution."

Aerosol Science

Aerosols are tiny solid particles or liquid particles suspended in air. They include soot, dust and sulfate particles, and are what we commonly think of when we talk about air pollution. Aerosols come, for example, from the combustion of fossil fuels, industrial and agricultural processes, and the accidental or deliberate burning of fields and forests. They can be hazardous to both human health and the environment.

Aerosol particles also affect the Earth's surface temperature by either reflecting light back into space, thus reducing solar radiation at Earth's surface, or absorbing solar radiation, thus heating the atmosphere. This variable cooling and heating is, in part, how aerosols modify atmospheric stability that dictates atmospheric vertical motion and cloud formation.  Aerosols also affect cloud microphysics because they serve as nuclei around which water droplets or ice particles form. Both processes can affect cloud properties and rainfall. Different processes may work in harmony or offset each other, leading to a complex yet inconclusive interpretation of their long-term net effect.

"When the air rises the water vapor condenses on aerosol particles to form cloud drops," says Daniel Rosenfeld, a co-author of the Nature Geoscience article.  "In cleaner air the cloud drops are larger due to fewer drops and have better chances of colliding to form large rain drops. In polluted air more and smaller drops are formed. They float in the air and are slow to coalesce into rain drops. With small amount of moisture most cloud drops never become large enough for efficient precipitation, and hence rainfall is reduced.  The rain that is withheld in moist polluted deep clouds freezes at higher altitudes to form ice crystals or even hail. The energy released by freezing, fuels the clouds to grow taller and create larger ice particles that produce more intense precipitation. This explains why air pollution can exacerbate both drought and flood. This may partially explain his finding in another study that there are more severe convective storms during summer in the eastern United States, which is generally more polluted than the rest of the country."

Greenhouse gases and aerosol particles are two major agents dictating climate change.  The mechanisms of climate warming impacts of increased greenhouse gases are clear (they prevent solar energy that has been absorbed by the earth's surface from being radiated as heat back into space), but the climate effects of increased aerosols are much less certain due to many competing effects outlined above. Until now, studies of the long-term effects of aerosols on climate change have been largely lacking and inconclusive because their mechanisms are much more sophisticated, variable, and tangled with meteorology.

"This study demonstrates the importance and value of keeping a long record of continuous and comprehensive measurements such as the highly instrumented Atmospheric Radiation Measurement sites run by the Department of Energy's Office of Science, including the Southern Great Plains site, to identify and quantify important roles of aerosols in climate processes. While the mechanisms for some of these effects remain uncertain, the well-defined relationships discovered here clearly demonstrate the significance of the effects. Developing this understanding to represent the controlling processes in models remains a future challenge, but this study clearly points in important directions," says Stephen E. Schwartz, a scientist at Brookhaven National Laboratory.

Support for this research was provided by the Department of Energy, NASA, the National Science Foundation and the Chinese Ministry of Science and Technology.

The work adds to and builds on a great deal of other research about air pollution and climate change by University of Maryland researchers in the university's Earth System Sciences Interdisciplinary Center and its Department of Atmospheric and Oceanic Science, and at the DOE national labs.

Reference: Zhanqing Li, Feng Niu, Jiwen Fan, Yangang Liu, Daniel Rosenfeld and Yanni Ding, Long-term impacts of aerosols on the vertical development of clouds and precipitation, Nature Geoscience, November 13, 2011, DOI 10.1038/NGEO1313.

UMD A Leader in Climate Science and Information

Over the past two decades, the University of Maryland has developed major partnerships with state and federal agencies and fostered research in areas critical to understanding and responding to climate change, including atmospheric and earth science, satellite remote sensing, climate modeling, and energy and insurance research and policy. The UMD Earth System Sciences Interdisciplinary Center's existing cooperative agreement with the NASA/Goddard Space Flight Center and the Cooperative Institute for Climate and Satellites (joint with the National Oceanic and Atmospheric Administration, (NOAA), are two of these partnerships. A third is the Joint Global Change Research Institute (with the Department of Energy). These units are working to help understand climate change, its impacts, and the scientific, technological, economic and public policy challenges it poses.

University efforts to provide the user-driven information and the regional and shorter-term climate forecasts needed by government, business and private citizens are led by UMD's CIRUN (Climate Information: Responding to User Needs) Office, which is creating partnerships among climate scientists; experts from other disciplines such as agriculture, engineering, public health, and risk management; companies which deliver specialized information; and decision makers in the private and public sectors.

DOE Office of Science

The Department of Energy's Office of Science is the single largest supporter of basic research in the physical sciences in the United States, and is working to address some of the most pressing challenges of our time.  For more information, please visit the Office of Science website.

Brookhaven National Laboratory

One of ten national laboratories overseen and primarily funded by the Office of Science of the U.S. Department of Energy (DOE), Brookhaven National Laboratory conducts research in the physical, biomedical, and environmental sciences, as well as in energy technologies and national security. Brookhaven Lab also builds and operates major scientific facilities available to university, industry and government researchers. Brookhaven is operated and managed for DOE's Office of Science by Brookhaven Science Associates, a limited-liability company founded by the Research Foundation of State University of New York on behalf of Stony Brook University, the largest academic user of Laboratory facilities, and Battelle, a nonprofit, applied science and technology organization. Visit Brookhaven Lab's electronic newsroom for links, news archives, graphics, and more, or follow Brookhaven Lab on Twitter.

Also referred to as SC 11, the annual gathering is the international conference for high-performance computing, networking, storage and analysis. It runs Nov. 12-18 at the Washington State Convention Center in Seattle. A few noteworthy PNNL talks are described below.

Computing electrons for synthetic solar power

Media contact: Franny White, (509) 375-6904

To capture solar energy more efficiently than traditional, silicon-based photovoltaics, some scientists are exploring the possibilities of organic light harvesting systems. These synthetic, alternative energy systems could use porphyrin, a type of organic compound that's naturally found in chlorophyll of photosynthesis fame, to capture light and turn it into energy needed to power electronic devices. However, the minute details of how light hitting these hypothetical systems would be transformed into electrons and eventually electrical power aren't well understood. Such information is needed to show whether or not organic light harvesting systems could compete with more conventional solar power devices.

Figuring out how and where electrons would jump into higher-energy, excited states is quite the task. One way is to use a mathematical approach called the equation of motion coupled cluster method, which requires massive amounts of computing resources. PNNL's Karol Kowalski will present a paper that describes how he and his co-authors developed an innovative approach to getting the Cray XT5 Jaguar supercomputer at the Oak Ridge Leadership Computing Facility to perform these calculations. Their strategy included developing new approaches to task scheduling to help Jaguar run the team's complex calculations in the most efficient, speedy manner possible while also adapting to system changes as they occurred. Kowalski wrote the paper with colleagues from PNNL, Oak Ridge National Laboratory and Cray, Inc. The new modeling tool is available as part of NWChem, the open-source computational chemistry software developed and maintained at EMSL and PNNL.

3:30-4 p.m. Thurs., Nov. 17: Scalable Implementations of Accurate Excited-state Coupled Cluster Theories: Application of High-level Methods to Porphyrin-based Systems, Karol Kowalski, Sriram Krishnamoorthy, Ryan Olson, Vinod Tipparaju and Eduardo Apra, The Conference Center, Room 304, Eighth Avenue at Pike Street, http://sc11.supercomputing.org/schedule/event_detail.php?evid=pap202.

Co-designing the next generation of supercomputers

Media contact: Franny White, (509) 375-6904

Co-design — the practice of developing computer architecture and applications simultaneously instead of one after the other — is often seen as the key to successfully and efficiently developing the next generation of supercomputers. PNNL researchers are actively using the co-design concept in several projects, including collaborating with IBM researchers to jointly develop extreme-scale POWER7-IH HPC-based systems. For this and other projects, PNNL staff have developed performance and power models of applications running on specific IBM system designs. PNNL's models are used to develop optimal systems that balance completing computations quickly and efficiently with using the least amount of power possible.

PNNL's Adolfy Hoisie will describe PNNL's various co-design projects during a panel discussion. PNNL's Darren Kerbyson will also present a paper that analyzes the POWER7-IH's performance. In addition, the November 2011 edition of IEEE Computer will feature an article by Kerbyson and other PNNL researchers titled "Codesign Challenges for Exascale Systems: Peformance, Power and Reliability." The journal will be handed out at the conference.

3:30-5 p.m. Tues., Nov. 15: Holistic Co-Design Approach using Application Performance Modeling and Simulation for System Design, Evaluation, and Optimization, Irene Qualters, William Kramer, Torsten Hoefler, Adolfy Hoisie, Laxmikant Kale, Allan Snavely, Marc Snir, The Conference Center, Room 101, Eighth Avenue at Pike Street, http://sc11.supercomputing.org/schedule/event_detail.php?evid=pan107

2-2:30 p.m. Wed., Nov. 16: An Early Performance Analysis of POWER7-IH HPC Systems, Kevin Barker, Adolfy Hoisie, Darren Kerbyson, The Conference Center, Room 303, Eighth Avenue at Pike Street, http://sc11.supercomputing.org/schedule/event_detail.php?evid=pap534.

Day-long workshop: High performance computing for the future power grid

Media contact: Annie Haas, (509) 375-3736

The use of high performance computing and networking technologies will be critical to the evolution of the future power grid, particularly because of the need for its stable operation in the presence of growing demand for renewable energy such as wind and solar power, the utilization of demand response via the smart grid, and the challenges and opportunities those energy resources place on the electric infrastructure.

A smarter electric power grid, with more sensors and added renewable energy, requires higher fidelity simulation and higher frequency measurement of how the energy is moving through the system. Traditional grid simulation and monitoring tools cannot handle the increased amounts of sensor data, the more distributed and participative control architectures, and/or computation imposed by these trends.

Organized by PNNL's Future Power Grid Initiative, the first annual International Workshop on High Performance Computing, Networking and Analytics for the Power Grid will offer attendees a day-long exploration into various methods and applications for HPC for grid from international experts in this field, from advanced visualization to weather prediction, to stream computing. It is one of the only workshops of its kind, anywhere, dedicated specifically to HPC for the power grid.

8:30 a.m. - 5 p.m., Sunday, Nov. 13:  1st International Workshop on High Performance Computing, Networking and Analytics for the Power Grid, The Conference Center, Discovery Room A, Eighth Avenue at Pike Street, http://gridoptics.pnnl.gov/sc11/

Energy innovation with computing

PNNL's exhibit booth will also host a talk by Alex Larzelere, director of the Advanced Modeling and Simulation Office within DOE's Office of Nuclear Energy. Larzelere will discuss how DOE's various applied research areas could benefit from high-performance computing and other advanced computing resources. He will explain how using these tools could lead to energy innovation.

1-1:30 p.m., Tuesday, Nov. 15: Unleashing Energy Innovation: Beyond ASC and ASCR - DOE Applied Programs Advanced Modeling and Simulation, Alex Larzelere, Booth # 1103, fourth floor of the Washington State Convention Center, 800 Convention Place, Seattle.

Abstracts of these and other events at which PNNL staff will participate are available online at http://supercomputing.pnnl.gov/ and http://sc11.supercomputing.org/.

The photos are representative of research projects at the Department of Energy laboratory and will appear in a 2012 "Discovery in Action" calendar (available for high- and low-resolution download here).  Winning images will also be used in laboratory websites, printed materials, building lobbies and conference rooms.

The photos were selected from about 40 nominations during a late summer contest on PNNL's Facebook site.  

Additionally, two of the photos have been selected by the American Chemical Society as winners in their "Science as Art" contest.  One — an image taken by a high-powered microscope showing mineral buildup as carbon dioxide reacts with rock, for deep underground storage of carbon dioxide — was named the top image submitted and will be featured in the Oct. 31 issue of the Society's prestigious Chemical & Engineering News magazine.

"Great science art that is representative of the laboratory's discovery and innovation is created here at PNNL every day," said John LaFemina, PNNL's director of Institutional Strategy. "Through PNNL research, we have acquired unique photos, graphics and renderings, as well as images that were created on laboratory instrumentation.  This is a small but outstanding selection of those images."

To see or download the 12 winning photos, visit PNNL's Flickr site.

Biomarkers could hold key to early detection of breast cancer

A comprehensive, collaborative research project is looking for protein biomarkers that can be used for early breast cancer detection with blood tests.  Current detection methods — including mammograms and self-exams — typically find breast cancer after it's established. The goal is to find a method to diagnose cancer before it can grow.  The project has employed advanced mass spectrometry techniques and a novel proteomics process to discover potential biomarkers.  The researchers have narrowed their list from more than 2,000 proteins of interest to just 200 promising candidates. The suspect biomarker proteins were found in breast tissue and a liquid called nipple aspirate fluid, which is secreted by the ducts in female breasts. To identify the potential biomarkers, the researchers compared their own experimental data with previously published data on cancer genomes, among other methods. The 200 biomarker candidates are currently being tested and evaluated in patient blood samples. Scientists will further narrow their list of potential biomarkers so they can identify a handful of proteins to study in a clinical trial.

Three leading proteomics laboratories — at PNNL, the Broad Institute of MIT and Harvard University, and the Fred Hutchinson Cancer Research Center  — joined forces for the project. This research is funded by Entertainment Industry Foundation's Women's Cancer Research Fund and Susan G. Komen for the Cure.

Proteins could help predict if breast cancer will spread

Scientists are exploring how breast cancer spreads and whether the hormonal changes women experience as they enter menopause could affect this process. The researchers are comparing breast tumor samples from both pre-menopausal and post-menopausal women. In some of those women, the cancer had also spread to their lymph nodes. They're identifying proteins whose concentrations were significantly different between the women whose cancer had and hadn't spread. The researchers are also comparing their findings between women who have and haven't reached menopause. In three years, the researchers have identified about 200 proteins as potentially being involved in the spread of breast cancer.

PNNL is collaborating with the Windber Research Institute and the Walter Reed Army Medical Center (now known as the Walter Reed National Military Center) for this project. The U.S. Department of Defense's Comprehensive Breast Care Program funded the research.

"The employees recognized today have gone above and beyond the call of duty, demonstrating an exceptional commitment to public service," said Secretary Chu. "Their dedication, knowledge and skills have served to strengthen our nation's economic and energy security and the work of the Energy Department."

During the summer of 2010 when the Deepwater Horizon oil spill was occurring in the Gulf of Mexico, researchers from PNNL collaborated with seven other national laboratories to estimate the rate of oil flowing into the Gulf. Members of the PNNL team on the Flow Rate Technical Group being recognized with the award include: Phil Gauglitz, Lenna Mahoney, James Fort, Judith Bamberger, Jeremy Blanchard, Jagan Bontha, Carl Enderlin, Yasuo Onishi, David Pfund, David Rector, Mark Stewart, Beric Wells, Thomas Yokuda and former employee Perry Meyer. Additional PNNL staff supported this urgent effort, including: Bill Dey, Bill Kuhn, Chrissy Charron and Dana Ruane.

In the wake of a devastating earthquake and subsequent tsunami in Japan in March 2011, researchers from PNNL, other national laboratories, and domestic and foreign government agencies provided technical analysis and advice to U.S. and Japanese government officials to support immediate decision-making and longer term stabilization planning efforts. Recipients of the award, who were deployed in Tokyo and Washington, D.C., during the crisis, were supported by several technical staff at the Laboratory.  Members of the PNNL team being acknowledged with the award include: Yasuo Onishi, chief scientist, and Jim Buelt, Nuclear Energy Sector Manager.  Many additional PNNL staff also contributed to the technical analysis activities during the crisis, including: Bruce Reid, Burt Johnson, Ted Bowyer, Jeff Miller, Reid Peterson, Tom Michener, Wayne Johnson, Gary Sevigny, Ron Omberg, Diana Love, Loni Peurrung, Don Draper, Garrett Brown, Bruce Napier, Dawn Wellman, Jon Schwantes, Andy Prichard, Judah Friese, Jim Hayes, Larry Greenwood, Harry Miley and Karl Pitts.

Additionally, Paul Higgins, program manager, international technology assessments, was presented with a separate Certificate of Extraordinary Service for his superior support to the federal government during the Fukushima disaster.

Since the end of the Cold War, countries such as Kazakhstan have been tasked with disposing of spent nuclear fuel from their nuclear facilities. Between 1998 and 2010, researchers from PNNL and other national laboratories teamed to help Kazakhstan transport and secure spent fuel containing 10 metric tons of highly enriched uranium and three metric tons of weapon-grade plutonium from a fast breeder reactor in Aktau, Kazakhstan — enough spent fuel for 775 nuclear weapons. The fuel was transported approximately 3,000 km via rail and road to a long-term storage facility; it was the largest spent fuel shipment in the history of the National Nuclear Security Administration. Michael Macourek, project integration manager, now deceased, was presented the award posthumously. Jeff Andrie, lead project controls engineer, and Pete Pelto, retired PNNL senior equipment designer, also were primary contributors to this work.

In addition to being a leader and mentor, Campbell is a successful scientist. By 2006, she developed and licensed a coating that improves the lifetime and success rate of implantable artificial joints. For both qualities, Hauptman-Woodward Medical Research Institute in Buffalo, New York is honoring her with their Pioneer of Science Award. The award goes to individuals with a connection to western New York. Campbell earned her doctorate at State University of New York at Buffalo.

HWI is also honoring her advisor in graduate school, George Nancollas, a chemistry professor and researcher at SUNY, Buffalo. In doing so, HWI is highlighting how clinical research is built on more basic studies.

"If you look at any technology out there today, you can always tie it back to some fundamental discovery or advancement of knowledge ten, twenty, twenty-five years prior," said Campbell, director of EMSL at the Department of Energy's Pacific Northwest National Laboratory. "I'm proud that Professor Nancollas and I are being honored in this way, and that the Pioneer of Science award reflects the importance of research that seeks to uncover fundamental principles of life and matter."

EMSL is a Department of Energy facility available to scientists worldwide for collaborative and interdisciplinary research ranging from chemistry and biology to materials sciences and nanotechnology. The lab houses a supercomputer and more than 150 scientific instruments that are used by more than 700 scientists from around the world each year. EMSL scientists and staff push the integration of instruments and software at the facility.  

As it happens, research that builds on itself reflects Campbell's scientific interests as well as her philosophy. In her early days, Campbell studied how proteins help form minerals in teeth. A basic understanding of the biological mineralization process — from laying down studs to building up structure — helped her develop a coating that helps artificial joints bond to real bone. This coating can also be filled with anti-bacterial agents to prevent infections after surgery.

"For me personally, I like what we call use-inspired research, which is where you work in the fundamental area but you've got your eye on applications," said Campbell. "Ultimately, you're interested in the properties of materials and how you manipulate the atoms and the molecules to get the properties that you want. You're not necessarily coming out with a widget, you're coming out with more knowledge and publications but towards an application. That's the area I like to work in."

This is not Campbell's first award. In 2002, the American Chemical Society honored her as one of 25 Women at the Forefront of Chemistry. In addition, her patented process for bone implant coatings received an Award for Excellence in Technology Transfer from the Federal Laboratory Consortium and an R&D 100 Award, both in 2006, as well as the American Chemical Society's 2005 Regional Industrial Innovation Award. The technology was licensed to a medical device company in 2004.

Campbell is participating in a day-long event tomorrow in Buffalo that includes speaking to area high school students and an evening awards dinner.

Now, new analytical software developed by Battelle researchers based in Richland at the Department of Energy's Pacific Northwest National Laboratory can do just that. The technology has been licensed by Battelle to financial services company V-INDICATOR ANALYTICS, LLC, of Spokane, Wash.

In a demonstration of this technology, the Battelle-developed Anomalator™ software recently picked out the atypically stable and positive returns reported by disgraced financier Bernard Madoff as an anomaly among hundreds of funds. He is now serving a 150-year prison sentence for scamming investors out of as much as $65 billion in a Ponzi scheme that spanned at least 20 years. Unfortunately, Madoff's fraud was concealed for more than 15 years. The use of this sophisticated anomaly-detection and visualization tool could have exposed Madoff early on, and can help expose future scandals, its inventors say.

"The Great Recession of the late 2000s has shown how questionable financial practices can place America's economy at serious risk," said John McEntire, the Battelle commercialization manager who licensed the technology to V-INDICATOR. "The Anomalator™ provides the unbiased, fact-based analysis needed to identify those problematic practices and help protect the nation's economy."

Traditional financial analysis reports either provide a list of numbers or a simple line graph to represent the value of just one investment over time. The Anomalator™ is unique in its ability to identify unusual trends in complex financial data and graphically show how it compares with larger datasets.

Anomalator™ uses mathematical algorithms to identify the atypical data in databases that record the movement of funds or the people who manage them over time. The software then creates a line graph representing the progress of anomalous funds or managers, as well as other user-selected funds or managers of interest.

Visual data analysis for the financial field

V-INDICATOR President Burton "Bud" Sheppard learned that Battelle and PNNL had a long history of visually analyzing data for homeland security applications. Researchers and commercialization managers from Battelle agreed to help him develop new visual analytics software. Battelle put up its own, private technology maturation funds to finance the development and then granted a license to V-INDICATOR to market the software for use in the financial services industry.

Homing in on the tool's potential to detect financial fraud, V-INDICATOR compiled Madoff's stated returns from one of the leading Madoff feeder funds. Battelle and V-INDICATOR researchers ran several scenarios and found that while the majority of the market was volatile, repeatedly spiking up or down, Madoff's returns were atypically upward sloping and effectively never lost money. This technology's unique anomaly-detection and visualization helps expose glaringly anomalous patterns such as those produced by Madoff.

"There's virtually nobody who duplicates Madoff's straight line and that could or should have been a dead giveaway to anybody who was looking at the data," said Sheppard. "Unfortunately, this anomaly wasn't caught until billions of dollars had already been lost. But financial firms and overseers can detect such crimes now with the help of the Anomalator™."

V-INDICATOR is currently working with financial industry leaders to apply Anomalator™ software to critical problems addressed by the Dodd-Frank legislation and its regulations. Applications span systemic risk to funds, derivatives, stocks, bonds and other financial instruments — and uses including regulatory, wealth management, fiduciary, forensic, advisory and asset management and monitoring.

Companies and people interested in learning more about possible applications of this technology should contact Bud Sheppard at bsheppard@vindicatorviz.com.

This study used diagnostic tools that are already in use in clinics. If the results can be replicated with more volunteers and over a longer period of time, the transition from research lab to clinical lab would be straightforward.

"We were surprised to see we could distinguish between accurate and false results produced by cancer screens such as mammograms," said Department of Energy's Pacific Northwest National Laboratory biologist Richard Zangar, who led the study published in the July issue of Cancer Epidemiology, Biomarkers & Prevention. "We really want to expand the work to verify our findings."

Finding breast cancer is the first step to treating it, but mammograms have a high rate of false alarms. Many women go through unneeded, invasive follow-up tests. To improve the process, some researchers are working on a simple clinical blood test that would detect proteins shed by cancerous tissues.

Called biomarkers, these proteins aren't doing much better than mammograms when it comes to false positives in experimental studies. But researchers have been approaching biomarkers as if every type of breast cancer is the same. In reality, breast cancer exists as several subtypes, with each subtype having distinct characteristics.

For example, breast cancers that produce proteins called estrogen receptors are a different subtype from ones that don't and respond to different therapies. Zangar and colleagues wondered if looking for biomarkers specific for different subtypes would improve the odds of getting the diagnosis right.

To explore this idea, Zangar and his colleagues at PNNL and Duke University picked 23 candidate biomarkers and measured them using tests similar to the ones found in clinics. The team compared proteins in blood from four groups of women — about 20 women in each of the four subtypes of breast cancer — to women with benign lumps that had previously been identified as false positives. Then, Zangar's team homed in on a handful of biomarkers for each subtype that could best distinguish between the most true positives and the least false positives.

The biomarker panel for each subtype was significantly better at distinguishing between breast cancer and benign lumps than mammograms or single biomarkers. The statistical test the team used rates performance from 0.5 to 1.0 — with 0.5 indicating the biomarker panel predicts cancer randomly and 1.0 means it's perfect. Mammograms and the best single biomarkers rank around 0.8. But for two of the most common breast cancer subtypes, the biomarker panels ranked above 0.95 and reached 0.99 depending on which proteins were included in the panel.

"Perhaps researchers haven't found good biomarkers because they've been treating the different subtypes as a single disease, but they actually represent unique diseases that are associated with different biomarkers," said Zangar. "We're hopeful these results can be repeated because these assays would markedly improve our ability to detect breast cancer early on, when treatment is more effective, less costly and less harsh."

In addition, the study hints about the underlying biology of breast cancer. Four of the biomarkers are proteins involved in normal breast development that turn on and off at different times during growth. The fact that these proteins show up in different ways, depending on the subtype of breast cancer, might provide clues about what goes wrong when breast tissue turns cancerous.

The team is seeking additional funding to repeat the study in larger groups of women and to follow volunteers for several years.

Reference: Rachel M Gonzalez, Don S. Daly, Ruimin Tan, Jeffrey R Marks, and Richard C Zangar, Plasma Biomarker Profiles Differ Depending on Breast Cancer Subtype but RANTES Is Consistently Increased, Cancer Epidemiology, Biomarkers & Prevention, July 2011, DOI 10.1158/1055-9965.EPI-10-1248 (http://cebp.aacrjournals.org/content/early/2011/05/16/1055-9965.EPI-10-1248.short).

This work was supported by the Early Detection Research Network of the National Cancer Institute.

Stretching from the Maldives to Papua New Guinea, the field campaign will help improve long-range weather forecasts and seasonal outlooks and help scientists refine computer climate models. The campaign will run Oct. 1, 2011 through March 31, 2012 and opening ceremonies on Oct. 8 will celebrate the international cooperation that will lead to a better understanding of Earth's climate.

"It's truly amazing that we've been able to bring all these resources to this area," said Chuck Long of the Department of Energy's Pacific Northwest National Laboratory. Long leads the AMIE team, one of three groups studying a weather disturbance known as the Madden-Julian Oscillation, or MJO.

The MJO initiates every 30 to 90 days and affects regional weather phenomenon such as the Asian and Australian monsoons. Farther away, it can enhance hurricane activity in the northeast Pacific and Gulf of Mexico, trigger torrential rainfall at the west coast of North America. It can also affect the onset of El Niño, the periodic warming of the Pacific Ocean that causes havoc with rain patterns.

AMIE, using mobile laboratories from the Department of Energy, has set up radars and other instruments along an eight kilometer path on the Atoll. AMIE will take data continuously in the Maldives and on Manus Island in Papua New Guinea for the six-month period. The data will provide clues to the MJO's entire life cycle.

"The MJO fires up primarily in the Indian Ocean during winter in the northern hemisphere, covering an area several thousand kilometers across. It moves eastward and when it hits the maritime continent -- all those islands in Southeast Asia, it weakens. Why?" asked Long. "And why does it initiate in the Indian, not in the equatorial Atlantic or Pacific? What is so special about the conditions in the Indian Ocean? These are some of the questions we must answer to understand the MJO and represent it in forecast and climate models."

AMIE will be working with two other research collaborations during this Indian Ocean campaign, DYNAMO and CINDY. DYNAMO's team is being led by the University of Miami. CINDY is an overarching international effort and is being led by the Japan Agency for Marine-Earth Science and Technology.

"The Madden-Julian Oscillation has a huge impact all over the globe," said UM's Chidong Zhang, DYNAMO's chief scientist. "It connects weather and climate, and it is important to their forecast."

DYNAMO will provide intense scrutiny of the developing MJO, with two aircraft and three ships off the southern tip of India. The National Center for Atmospheric Research is providing major observing facilities to the science team and helping to oversee operations and data management for the project.

At the campaign Super Site on Gan Island, a meteorological radar array with seven different frequencies will be used to scan clouds, precipitation, and water vapor as the MJO moves through the region. The array's range of frequencies will allow the team to gather information on microscopic physical properties of clouds all the way up to full-size rain drops and ice crystals.

 "Observing the start of an MJO with this incredible array of remote sensing instruments will help us answer questions about how the MJO develops," said PNNL atmospheric scientist Sally McFarlane, a member of the AMIE steering committee. "Previous studies weren't able to observe the details of the non-raining clouds and how they move water vapor from the ocean's surface to the middle atmosphere, which we think plays an important role in the development of the MJO but isn't captured well in climate models."

AMIE and DYNAMO are jointly supported by several United States agencies including the Department of Energy's Office of Science, National Science Foundation, Office of Naval Research, National Oceanic and Atmospheric Administration, and National Aeronautics and Space Administration.

A total of 16 countries (Australia, China, France, India, Indonesia, Japan, Kenya, South Korea, Maldives, Papua New Guinea, Seychelles, Singapore, Sri Lanka, Taiwan, the United Kingdom, and the United States) are providing staff, facilities or observations to the international collaborative effort. U.S. scientists, students, engineers, and staff from 16 universities and 11 national laboratories and centers are participating in the field campaign.

The main observation sites will be based in the Maldives (with the major radar array and surface observations Super Site located on Addu Atoll's Gan Island), Diego Garcia, the maritime continent, and Manus Island, as well as aboard research ships and aircraft in the Indian Ocean.

The U.S. researchers are collaborating heavily with their Maldivian hosts. The Maldives Meteorological Service is providing local weather knowledge, meeting and operations space, and facilities; the researchers in turn will offer training on radar and other instrumentation to local meteorologists.

The expanded names of the research teams are:

AMIE — ARM MJO Investigation Experiment

DYNAMO — Dynamics of the Madden-Julian Oscillation

CINDY — Cooperative Indian Ocean Experiment on Intraseasonal Variability in the Year 2011