Supporting the Scientific Base for Competencies Essential to Sandia Missions
The DOE Office of Science (SC) is the single largest supporter of basic research in the physical sciences in the U.S., providing more than 40 percent of total funding in this area. Sandia has active research programs funded by:
Advances environmental and biomedical knowledge that promotes national security through improved energy production, development, and use; international scientific leadership that underpins the nation’s technological advances; and research that improves the quality of life for all Americans.
Supports world-class, high-performance computing and networking infrastructures as well as supporting fundamental research in mathematical and computational sciences to enable researchers in DOE scientific disciplines to analyze and predict complex phenomena for scientific discovery.
ARPA-E is an innovative and collaborative government agency that brings together America’s best and brightest scientists, engineers, and entrepreneurs.
The focus of Sandia’s ARPA-E program is to establish partnerships with universities, industry and other National Labs to create innovative energy solutions for the Nation through both maturation of industry capabilities and commercialization of our technologies.
Address Stationary and Transportation Energy pillars
Leverage differentiating facilities/capabilities and Research Foundations of Sandia Labs
Pavel Bochev, a Sandia computational mathematician has won the Department of Energy’s Ernest Orlando Lawrence Award for his work. (Photo by Randy Montoya)
Pavel Bochev (in Sandia’s Computational Mathematics Dept.) has received an EO Lawrence Award for his pioneering theoretical and practical advances in numerical methods for partial differential equations. “This is the most prestigious mid-career honor that the DOE awards,” said Bruce Hendrickson, director of Sandia’s computing research center. Bochev’s work was cited for “invention, analysis, and applications of new algorithms, as well as the mathematical models to which they apply.” in the category Computer, Information, and Knowledge Sciences. Said Bochev, “I’m deeply honored to receive this award, which is a testament to the exceptional research opportunities Sandia and DOE provide.
Lawrence Award recipients in nine categories of science each will receive a medal and a $20,000 honorarium at a ceremony in Washington, D.C., later this year. The EO Lawrence Award was established to honor the memory of Ernest Orlando Lawrence, who invented the cyclotron—an accelerator of subatomic particles—and received a 1939 Nobel Prize in physics for that achievement. Lawrence later played a leading role in establishing the U.S. system of national laboratories.
Said Secretary Moniz, “I congratulate the winners, thank them for their work on behalf of the department and the nation, and look forward to their continued excellent achievement.”
Sandia was recently awarded DOE Advanced Scientific Computing Research (ASCR) funding to develop a framework for in situ data management, analysis, and visualization. Sandia’s approach provides a mechanism for specifying the structure and use of data, decouples code specification from optimization, and facilitates the expression of complex scientific workflows—thereby enabling scientists to develop high-performance, portable codes at extreme-scale.
Sandia Combustion Research Facility (CRF) scientist Christopher Kliewer (in Sandia’s Combustion Chemistry Dept.) won a DOE Office of Science (SC) Early Career Research Program award to develop new optical diagnostics to study interfacial combustion interactions that are major sources of pollution and vehicle inefficiency. The funding opportunity for researchers in universities and DOE national laboratories, now in its sixth year, supports outstanding scientists early in their careers in developing individual research programs and stimulates research careers in the disciplines supported by DOE-SC.
Kliewer’s winning research proposal
“Interactions between Surface Chemistry and Gas-Phase Combustion: New Optical Tools for Probing Flame-Wall Interactions and the Heterogeneous Chemistry of Soot Growth and Oxidation in Flames”
examines the complex surface chemistry involved when gas-phase combustion interacts with solid/liquid interfaces. “I’m interested in interfacial combustion phenomena, like when a flame interacts with a wall. These heterogeneous processes dominate some of the most stubborn and technologically critical problems in combustion, yet they are not well understood,” said Kliewer. “This is due in part to the lack of experimental approaches capable of probing locations very close to an interface, especially in the hostile environment of combustion.”
CRF optical diagnostics researcher Christopher Kliewer has won a Department of Energy Early Career Research award that will fund the development of new tools for studying interfacial combustion interactions. These interactions are major sources of pollution and vehicle inefficiency. (Photo by Dino Vournas)
In engine and power generator combustors, flames interact with metal walls during the combustion process. These interactions produce pollutants, such as unburned hydrocarbon and particulate emissions, and cause aging and failure in engines and generators. Kliewer’s project will develop a new nonlinear optical surface scattering technique to capture the dynamic chemistry of the flame-wall interactions.
This tool will be further developed to correct a deficit in existing experimental techniques for studying soot particles collected from flames. Nearly all of these techniques require ex situ analysis, meaning a sample must be removed from the flame to be studied. The act of removing the soot changes both the sample and the surrounding combustion, limiting the accuracy of results.
Kliewer is one of 44 winners of the Early Career Research Program award. Since joining Sandia in 2009, he has received two distinguished paper awards from the Combustion Institute for articles presented in optical diagnostics at the 2010 and 2014 International Symposium on Combustion. His paper on 2D-CARS, coauthored with Sandia researcher Alexis Bohlin (also in Sandia’s Combustion Chemistry Dept.), was the most read paper in the Journal of Chemical Physics for June 2013. He has a doctorate in physical chemistry from the University of California, Berkeley, and a bachelor’s degree in chemistry from George Fox University in Newberg, Oregon.
Thermoelectric devices convert heat to electricity and have no moving parts, making them extremely attractive for cooling and energy harvesting applications. Thermoelectric metal-organic frameworks (MOFs) could take these advantages a step further with improved performance, smaller size and flexible designs. MOFs have a crystalline structure that resembles molecular scaffolding, consisting of rigid organic molecules linked together by metal ions.
This playground structure represents a larger-than-life nanoporous metal-organic framework to this Sandia research team of (clockwise from upper left) Michael Foster, Vitalie Stavila, Catalin Spataru, François Léonard, Mark Allendorf, Alec Talin, and Reese Jones. The team made the first measurements of thermoelectric behavior in a MOF. (Photo by Dino Vournas)
“The fact that a TCNQ-filled MOF conducts electricity quite well made us hopeful that we’d also see thermoelectricity, but it was by no means a given,” said Sandia senior scientist Mark Allendorf (in Sandia’s Transportation Energy Center). “We found that not only is the material thermoelectric but also the efficiency of its temperature conversion approaches that of the best conducting materials like bismuth telluride.”
The hybrid of inorganic and organic components produces an unusual combination of properties: nanoporosity, ultralarge surface areas, and remarkable thermal stability, which are attractive to chemists seeking novel materials. The empty space framed by the organic molecules and metal ions is what truly sets MOFs apart—empty space that can be filled with practically any small molecule a chemist chooses. “The great thing about chemistry is you can synthesize a wide variety of molecules to be inserted inside a MOF to change its properties,” explained Sandia materials scientist Alec Talin (in Sandia’s Materials Physics Dept.). In optimizing materials, this gives you a lot of knobs to turn.”
MOFs are so new—they were only discovered in 1999—that researchers often find themselves on the frontier of science with few established tools or even a clear understanding of the material’s fundamental properties.
Vitalie Stavila, left, and Catalin Spataru discuss modeling approaches to conduct electronic structure calculations. The TCNQ molecule changes the MOF’s properties to enable thermoelectric conductivity. (Photo by Dino Vournas)
François Léonard (also in Sandia’s Materials Physics Dept.), Talin, and Kristopher Erickson (in Sandia’s Special Programs Dept.), accurately measured the temperature gradient with an infrared camera while simultaneously measuring the generated voltage. From these data they obtained the voltage per unit of temperature change, known as the Seebeck coefficient. Patrick Hopkins, at the University of Virginia, and his graduate student Brian Foley used a laser technique to measure the thermal conductivity. The resulting measurements showed great promise.
A TCNQ-filled MOF has a high Seebeck coefficient and low thermal conductivity, two important properties for efficient thermoelectricity. The Seebeck coefficient was in the same range as bismuth telluride, one of the top solid-state thermoelectric materials. “The next step is how do we make it better?” said Allendorf. “The energy conversion is not competitive yet with solid-state materials, but we think we can improve that with better electrical conductivity.”
Once thermoelectric MOFs realize sufficient energy-conversion efficiency, they could begin replacing existing cooling methods in devices where compactness and weight are priorities.
Cameras mounted on satellites—they require constant cooling to function properly.
Laptop computers, smartphones, and other portable electronics—replacing the fans with thermoelectric MOFs could reduce the weight and the number of moving parts that will eventually wear out.
Energy-harvesting thermoelectric devices capitalize on wasted heat to generate power. A thermoelectric device near a car engine or exhaust system could capture that wasted heat to generate power for the car’s electronics. Thermoelectric devices could also be used to provide localized cooling for passenger comfort.
The Department of Energy Office of Science’s National Science Bowl® (NSB) is a nationwide academic competition that tests middle and high school student teams’ knowledge in all areas of science and mathematics. The DOE created the National Science Bowl® in 1991 to encourage students to excel in mathematics and science and to pursue careers in these fields.
The student teams face-off in a fast-paced question-and-answer format, being tested on a range of science disciplines including biology, chemistry, Earth science, physics, energy, and mathematics. Approximately 240,000 students have participated in the National Science Bowl throughout its 24-year history, and it is one of the nation’s largest science competitions.
A featured event at the National Finals for middle school students, the Electric Car Competition, invites students to design, build, and race battery-powered model cars. This competition tests the creative engineering skills of many of the brightest math and science students in the nation as they gain hands-on experience in the automotive design process and with electric battery technology. (Read a previous news note on Sandia’s participation in this competition.)
Combustion Research Facility (CRF) scientist Jacqueline Chen (in Sandia’s Reacting Flow Research Dept.) gave one of the invited talks, on computational science, at the Science Day held for the students before the competition commenced.
Sandia’s Jackie Chen helps top science students from across the country understand the complexities and importance of using powerful computers to simulate the thousands of processes underlying engine combustion. (Photo by Dennis Brack, US Department of Energy, Office of Science)
To help celebrate the competition’s 25th year, Science Day focused on a “Then and Now” theme to trace the evolution and role of high-performance computing (HPC) in science. Jackie’s talk, “Taming fire through simulation,” discussed the need for increasingly powerful computers to create the science foundation for tomorrow’s clean and efficient combustion processes.
As Jackie explained to her audience, “The basic equations governing flow and chemistry have been known for over a century. However, the ability to solve them—really solve them, in practical regimes and with chemical realism—is relatively new.”
Using sophisticated scientific evidence and examples, artfully illustrated with photos and simulations of combustion, Jackie described how computational combustion is leveraging advances in HPC to create a new understanding of the combustors in today’s engines and turbines. She also discussed the partnerships between combustion and computer scientists, applied mathematicians, and high-performance computing vendors for such large-scale computations.
“It was a fun experience for me,” Dr. Chen reported. She said that her talk was well received by the students, several of whom came up afterwards and asked questions.