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Supporting the Scientific Base for Competencies Essential to Sandia Missions

DOE Office of Science

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:

ARPA-E-Full-Logo-v-3.0-1024x315

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

Research Highlights

Sandia’s Energy & Climate Program wins R&D 100 awards

The annual R&D 100 Awards, also dubbed the “Oscars of Invention,” celebrate the world’s best applied technology resulting from research and development by industry, academia, and government-sponsored entities. Once again, Sandia National Laboratories has earned its place on the list of winners, this year with 3 of its 5 awards (see below) related to Energy and Climate. R&D 100 Awards signify and support the value of our Energy and Climate mission by recognizing the applications of our extensive research efforts directed at solving pressing energyclimate, and energy infrastructure problems.

JFETSandia and United Silicon Carbide, Inc., create new high voltage switch

Rising global energy usage has placed unprecedented demands on an aging electrical grid that must be revolutionized not only to become more efficient, but also to become more reliable through the integration of renewables and energy storage systems. To achieve greater reliability, next-generation power-conversion technology will use high-voltage SiC (silicon carbide) devices to reduce switching losses, or energy dissipation, throughout a system. United Silicon Carbide, Inc., and Sandia National Laboratories’ 6.5-kV SiC device and power module—the 6.5kV Enhancement-Mode Silicon Carbide JFET Switch—represents a high-voltage module based on reliable, normally-off SiC JFETs (junction field-effect transistors). This on/off switch is 20 times more effective at reducing switching losses and exhibits the fastest turn-on and turn-off of any similarly rated power module.


Bright future for low-cost LED Pulser invention

 

Sandia’sLED4x_RGGB_captionedLED Pulser invention is a low-cost, high-brightness, fast-pulsed, multi-color light-emitting diode (LED) driver. The technology uses custom electronic circuitry to drive high-power LEDs to generate light pulses with shorter duration, higher repetition frequency, and higher brightnArtwork 031413-SS_captionedess than commercial off-the-shelf systems. A single device can emit up to four different colors, each with independent pulse timing. The four colors are emitted from a nearly coincident source area, a feature crucial for creating  light beams in many optical applications. The pulser’s capabilities have enabled various science, engineering, and R&D applications otherwise possible only with far more expensive light sources and optics.


 Co2_RD100Cost-Effective Carbon Capture

In his 2015 State-of-the-Union address, President Obama said, “No challenge poses a greater threat to future generations than climate change.” To confront the immediate grand challenge of efficient carbon capture to mitigate climate change, Sandia National Laboratories and the University of New Mexico designed the CO2 Memzyme, a significant advance in gas separation technology. The new memzyme surpasses earlier polymeric membrane technology by capturing more carbon dioxide, faster, from a gas mixture while simultaneously producing nearly pure carbon dioxide (99%) for industrial re-use. The memzyme is the  the first technology that meets or exceeds U.S. Department of Energy targets for cost-effective carbon capture. This invention also won the R&D 100 contest’s Green Technology Special Recognition Gold Award.

Sandia Research to Be Featured on Upcoming Cover of Journal of Physical Chemistry B

Several Sandia Joint BioEnergy Institute (JBEI) researchers, in collaboration with others in Kentucky and India, have published, “Theoretical insights into the role of water in the dissolution of cellulose using IL/water mixed solvent systems,” which the editors selected for Journal of Physical Chemistry B’s Nov. 12th issue cover.

The continued reliance of the global transportation energy sector on nonrenewable fossil fuels is a major challenge to sustainability, due to concerns related to carbon emissions and dependence on a finite resource. There is growing importance in using biobased feedstocks as advanced renewable resources for the production of liquid transportation fuels.

Transforming polysaccharides present in nonfood biomass feedstocks into fermentable sugars is one of the keys to the biochemical conversion of biomass into renewable fuels and chemicals. The critical challenges in converting biomass into drop-in fuels and chemicals are associated with the compact packing of polysaccharides and their interactions with lignins.

Monoclinic-triclinic crystal system explanation_(web)The planet’s most abundant plant polysaccharide, cellulose, exists in nature as microcrystalline cellulose (I) with two distinct crystalline forms (Iα and Iβ) that possess triclinic and monoclinic unit cells, respectively (see box). The cellulose chains are held together strongly by hydrogen bonding (H-bonding) and stacking of glucose units. These must be disrupted, usually through a pretreatment process, into individual chains in order to increase substrate accessibility to hydrolytic enzymes, thus generating high fermentable-sugar yields.

In recent years, biomass pretreatment with certain ionic liquids has received considerable attention due to their superior dissolution capability of lignocellulosic biomass, very low vapor pressure, and relatively low flammability. A fundamental understanding on how these ionic liquids, in aqueous environments, act on cellulose, particularly at lower ionic-liquid concentrations with water as a cosolvent, is essential for optimizing pretreatment efficiency, lowering pretreatment cost, and improving ionic liquid recyclability. The ionic liquid 1-ethyl-3-methylimidazolium acetate ([C2C1Im][OAc]) is one of the most efficient cellulose solvents known, greatly altering cellulose structure for improved enzymatic saccharification.

Final structural snapshots of the simulated system for 100 ns at (A) 300 K and (B) 433 K.

Final structural snapshots of the simulated system for 100 ns at (A) 300 K & (B) 433 K.

Understanding cellulose dissolution and regeneration in aqueous ionic liquid provides knowledge on (1) efficient cellulose dissolution, (2) ionic liquid recycle and recovery, and (3) biomass solute separations—all of which are critical factors to the rational design of a cost-effective ionic liquid pretreatment process. Comparing the cellulose dissolution process under different conditions indicates that temperature has a dominant effect on the cellulose chain dissolution process in the presence of [C2C1Im][OAc] with cellulose bundle remaining intact at 300 K, whereas it is disrupted at 433 K in pure [C2C1Im][OAc].

The paper describes the research team’s investigation of the dissolution mechanism of microcrystalline cellulose in different water ratios at room (300 K) and pretreatment (433 K) temperatures using all atom molecular dynamics (MD) simulations. To understand the role of water as a cosolvent with [C2C1Im][OAc], The team investigated the dissolution mechanism of microcrystalline cellulose, type Iβ, in different [C2C1Im][OAc]:water ratios at room (300 K) and pretreatment (433 K) temperatures using all atom MD simulations. The MD simulations suggest that levels of 50% to 80% [C2C1Im][OAc] can effectively break the H-bonding present in cellulose. On the other hand, the presence of water at certain concentration increases the diffusivity of cellulose in the medium and aids in cellulose dissolution.

Diffusion of cellulose at different 1-ethyl-3-methylimidazolium acetate ([C2C1Im][OAc]):water ratios.

Diffusion of cellulose at different 1-ethyl-3-methylimidazolium acetate ([C2C1Im][OAc]):water ratios.

These MD simulations show that 80:20 [C2C1Im][OAc]):water ratios should be considered as “the tipping point” above which [C2C1Im][OAc]:water mixtures are equally effective on decrystallization of cellulose by disrupting the interchain hydrogen bonding interactions. Simulations also reveal that the resulting decrystallized cellulose from 100% [C2C1Im][OAc] begins to repack in the presence of water but into a less crystalline, or more amorphous, form.

The knowledge gained from this study provides a better understanding of the dual role played by the water (as a cosolvent/antisolvent) in dissolving cellulose. Evidence from this study provides possible clues for the targeted design of ionic liquid−water mixtures that are effective for pretreatment of biomass. Furthermore, this work presents a more general computational method for the selective identification of the mixtures of ionic liquid:water solvent systems that are necessary for dissolution of cellulose.

JBEI Featured in Chemical & Engineering News Cover Article

Researchers at the Joint BioEnergy Institute (JBEI) are working to transform biomass into energy-rich fuel molecules.

Headquartered in Emeryville, California, the Joint BioEnergy Institute (JBEI) is now a member of the elite “100/ 500 Club,” having filed its 100th patent application and published its 500th scientific paper. (Photo by Roy Kaltschmidt)

Headquartered in Emeryville, California, the Joint BioEnergy Institute (JBEI) is now a member of the elite “100/ 500 Club,” having filed its 100th patent application and published its 500th scientific paper. (Photo by Roy Kaltschmidt)

The Chemical & Engineering News article profiles JBEI after it recently filed its 100th patent application and published its 500th paper. Administered by Lawrence Berkeley National Laboratory, JBEI is one of three Department of Energy-funded bioenergy research centers established in 2007 by the Office of Science to accelerate research breakthroughs related to advanced biofuels. The other two are at Oak Ridge National Laboratory and the University of Wisconsin, Madison.

JBEI hosts postdocs and visiting scientists from around the globe. It has a research partnership with three other national labs—Lawrence Livermore, Pacific Northwest, and Sandia. And it has academic partnerships with UC Berkeley, UC Davis, and the Carnegie Institution for Science. But unlike in most joint research groups, all JBEI scientists work together on one floor of offices and labs in Emeryville, California.

“We are a basic-science research institute, but are focused on the particular problems of biomass-to-biofuels transformations,” says Jay Keasling, JBEI Principal Investigator and Chief Executive Officer, just after greeting a visitor to the lab. And he is very particular about which such problems he wants his team to tackle. “We work on risky future stuff—what no company in its right mind would take on. It’s not corn, yeast, and ethanol—those are not interesting.”

Breakdown: Intact plant cell walls (top) are degraded after 40 minutes of treatment with the ionic liquid 1-ethyl-3-methylimidazolium acetate (bottom). (Image credit: Lawrence Berkeley National Laboratory)

Breakdown: Intact plant cell walls (top) are degraded after 40 minutes of treatment with the ionic liquid 1-ethyl-3-methylimidazolium acetate (bottom). (Image credit: Lawrence Berkeley National Laboratory)

Instead, JBEI researchers are zeroing in on concepts that others have decided are too difficult or would take too long to prove. Can a plant’s cell walls be engineered to more readily release its sugar building blocks? Is there a new chemistry that can break cell walls down? Can we identify a new fuel [biomass] candidate by its chemical structure and then engineer a microbe capable of producing it from sugar?

Sandia’s JBEI researchers have developed ionic liquids (molten salts that are liquid at room temp.) to attack cell walls and processes that harness their strong polarity to invade plant cell walls. They are pursuing several avenues to make ionic-liquid pretreatment commercially viable.

Thirty two Sandia researchers participate in JBEI’s Deconstruction and Technology divisions, including five JBEI directors and Blake Simmons as JBEI Chief Science & Technology Officer and Vice President of Deconstruction.

Read the rest of the article in Chemical & Engineering News.

Sandia Researchers Win Best Paper Award from the American Institute of Aeronautics and Astronautics

Researchers Joe Oefelein and Guilhem Lacaze (both in Sandia’s Reacting Flow Research Dept.) won the American Institute of Aeronautics and Astronautics’ (AIAA’s) best paper award for their work on scramjet engine simulations. The paper, “A Priori Analysis of Flamelet-Based Modeling for a Dual-Mode Scramjet Combustor,” was a collaboration with Jesse Quinlan and James McDaniel (Univ. of Virginia) and Tomasz Drozda (NASA Langley Research Center).

AIAA is the largest aerospace professional society in the world, serving a diverse range of more than 30,000 individual members from 88 countries and 95 corporate members. AIAA’s mission is to inspire and advance the future of aerospace for the benefit of humanity. Their award was presented by the AIAA High-Speed Air-Breathing Propulsion Technical Committee for accomplishment in the arts, sciences, and technology of air-breathing propulsion systems.

Sandia researchers Joe Oefelein (left) and Guilhem Lacaze, recently recognized for their combustion-simulation work with a best paper award, discuss their work on scramjet engine simulations. (Photo by Loren Stacks)

Sandia researchers Joe Oefelein (left) and Guilhem Lacaze, recently recognized for their combustion-simulation work with a best paper award, discuss their work on scramjet engine simulations. (Photo by Loren Stacks)

Their paper presents a detailed analysis of combustion regimes in a scramjet, an engine that operates at super- to hypersonic speed and will be used in the future for military, point-to-point transport, and access-to-space applications. “The results presented in the paper are an excellent example of how collaborative teams across institutions can combine their expertise to provide new knowledge supporting the development of predictive combustion models for these systems,” Oefelein said.

The transition of a scramjet engine from dual-mode operation to scram-mode operation occurs in flight as a vehicle accelerates along its flight trajectory. During this transition, the combustion changes from primarily subsonic to largely supersonic. Understanding and predicting the physics of this transition is important to maintaining robust engine operation. Experimental investigations of dual-mode transition are typically limited by the inability of current hypersonic test facilities to vary the flow Mach number in real time through the transition process.

In their research, they modeled JP-7 fuel combustion chemistry using a 22 species, 18-step chemical reaction mechanism. They compared simulation results to experimentally obtained, time-averaged, wall-pressure measurements to validate their simulation solutions. Their analysis of the flowpath’s dual-mode operation showed regions of predominately nonpremixed, high-Damköhler number*, combustion. Regions of premixed combustion were also present, but associated with only a small fraction of the flow’s total heat-release. Their results also suggest that for scram-mode flowpath operation, the primary injector flames exhibit mixed combustion modes, in which significant heat release was found in regions of both nonpremixed and premixed conditions and at both moderate (Da = 1) and high (Da >>1) Damköhler numbers. Detailed analysis of the premixed combustion data suggest thin and broken reaction zones.

The research team found the effects of compressibility and heat losses have a significant effect on combustion—suggesting that a suitable flamelet manifold’s defining parameters should be pressure and enthalpy. Their analysis of the temperature and pressure at theoretical flamelet boundaries further supported the necessity of including pressure and enthalpy as manifold dimensions and suggested that the standard practice of using a single set of flamelet boundary conditions is an approximation.

The methodology’s critical component, apart from the details of the model itself, is the use of the a priori data in building a suitable flamelet table. After determining the applicability of flamelet models for a given flow field, a priori data regarding the flames must be elicited from a prior simulation or available experimental data. These data plots show the PDFs of static temperature and pressure (f[sub]T and f[sub]P, respectively) for fuel (Z > 0.99) and oxidizer (Z < 0.01) conditions for cases D584A (top) and S800A (bottom). Regions from which the data are sampled are shown above the respective plots, with the leftmost representing the primary injector flames and the rightmost representing the secondary injector flames.

The methodology’s critical component, apart from the details of the model itself, is the use of the a priori data in building a suitable flamelet table. After determining the applicability of flamelet models for a given flow field, a priori data regarding the flames must be elicited from a prior simulation or available experimental data. These data plots show the PDFs of static temperature and pressure (f[sub]T and f[sub]P, respectively) for fuel (Z > 0.99) and oxidizer (Z < 0.01) conditions for cases D584A (top) and S800A (bottom). Regions from which the data are sampled are shown above the respective plots, with the leftmost representing the primary injector flames and the rightmost representing the secondary injector flames.

This work fits into the philosophy of Sandia’s Combustion Research Facility where simulations complement experiments and bring key insights to improve real engines. “Because of the extreme velocities, experiments are rare and limited. That’s why we simulate those systems, to better understand how to optimize them,” Lacaze said. “To perform those simulations, we need to use models that accurately represent the flame, and our paper shows which approach is the most relevant and why.”

The study will help define the best simulation techniques needed to optimize future scramjets. Improved numerical accuracy at lower cost should help designers explore the key design attributes required for supersonic engine breakthroughs. The work has also helped establish new funding for Sandia through an award from the Defense Advanced Research Projects Agency (DARPA) involving uncertainty quantification of scramjet combustion.

Damköhler number defRead the Sandia news release.

Detecting rare, abnormally large grains by x-ray diffraction

large-grains The theme of the Nanomechanics and Nanometallurgy of Boundaries project at Sandia National Labs is to understand the connection between mechanical deformation and grain boundary instability in nanocrystalline metals. Our prior observations have led to the hypothesis that fatigue-induced abnormal grain growth is a precursor to crack initiation in nanocrystalline metals [Padilla et al, Metall. Mater. Trans. A, 2011]. The development of this new technique is an instrumental step forward in connecting mechanical performance to rare microstructural events. Capturing the abnormal grain growth process associated with nanocrystalline fatigue was particularly problematic because it had only ever been observed by post-mortem fractography where the final fracture was needed to locate a ‘needle in the haystack’. While we have been developing a parallel effort to observe grain boundary mechanisms during high-cycle fatigue in the TEM, that effort will always be impeded somewhat by the limited interrogation volume of the TEM and hence will require a pre-existing starter notch/crack to localize the failure process.

While the experiments described in this paper were performed as a user at SSRL with a beamline limited to a ~100 μm monochromatic beam, we are currently exploring the extension of this technique to white beam experiments at the ALS or CHESS with either a microbeam or a broad ~1 mm scale beam, respectively. Both new sources also offer much faster area detectors that could greatly improve the techniques temporal ability to capture fatigue-induced (or otherwise thermomechancially induced) grain boundary instability. The technique could also be extended to cryogenic experiments where the kinetics for conventional boundary motion mechanisms are glacial. Finally, it is worth noting that this technique could apply to other materials science studies where there is a strongly bimodal grain size distribution, such as electrical steels (so-called Goss texture) or heterogeneous recrystallization phenomena.

In parallel with these in-situ characterization techniques, we are also exploring various metallurgical schemes to control grain boundary instability. While the current study is focused on a nanocrystalline Ni-based alloy, this technique could also be applied to emerging ‘thermodynamically stabilized’ alloys where grain boundary segregation is thought to eliminate the driving force for boundary motion [Abdeljawad and Foiles, Acta Materialia, 2015]. Such a stabilization scheme may one day offer nanocrystalline metals that are impervious or highly resistant to fatigue crack initation.