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2015 2015 Annual Report Laboratory Directed Research & Development Sandia National Laboratories Sandia National Laboratories 2015 LDRD Annual Report Twenty-five years of innovation for our nation Throughout history, imagination and the capacity to dream have always driven great scientific and technological leaps forward. This results from stepping outside the boundaries imposed by mainstream scientific thinking, and partly from an ability to anticipate the future and what it may demand of us. The Atomic Energy Act of 1954 provided the basis for U.S. Department of Energy (DOE) national laboratories to do just this—respond rapidly to research challenges and developments at the cutting edge of science and technology, all while nurturing the best and brightest minds in science, engineering, and technology. To help re-energize scientific, technological, and engineering excellence at our national laboratories, the National Defense Authorization Act of 1991 authorized the laboratories to devote a relatively small portion of their research budget to “work of a creative and innovative nature...for the purpose of maintaining the vitality of the laboratories in defense-related scientific disciplines.” Since then, this effort has been formally called Laboratory Directed Research and Development (LDRD). Currently directed by DOE Order 413.2C, LDRD continues to be an important mechanism for our national laboratories to anticipate, innovate, and deliver solutions for the most difficult and significant scientific and technical challenges facing our nation. For the National Nuclear Security Administration (NNSA) laboratories, such as Sandia, LDRD is the single most important source of internal investment in the future, and allows Sandia to: • Maintain the scientific and technical vitality of the Laboratories • Enhance the Laboratories’ ability to address current and future DOE/NNSA missions • Foster creativity and stimulate exploration of forefront science and technology • Serve as a proving ground for new concepts in research and development • Support high-risk, potentially high-value research and development For 25 years, our national laboratories, through the Congressionally authorized LDRD program, have invested in high- risk, potentially high-payoff research and development to address national security challenges. Some of the nation’s most impactful technologies have come from LDRD and allowing researchers to “think outside the box.” 25 YEARS AVAILABLE ONLINE AT: INITIATED BY: www.directives.doe.gov Office of Science U.S. Department of Energy ORDER Washington, D.C. Approved: 10- 22- 2015 SUBJECT: LABORATORY DIRECTED RESEARCH AND DEVELOPMENT 1. OBJECTIVE . To establish Department of Energy (DOE) requirements for laboratory directed research and development (LDRD) while providing the laboratory director broad flexibili ty for program implementation. The objectives of the LDRD program are to —  maintain the scientific and technical vitality of the laboratories;  enhance the laboratories ’ ability to address current and future DOE/NNSA missions;  foster creativity and stimulate exploration of forefront areas of science and technology;  serve as a proving ground for new concepts in researc h and development; and  support high -risk, potentially high -value research and development. 2. CANCELLATION . DOE O 413.2 B, Laboratory Directed Research and Development, dated 4/19/06 . Cancellation of an Order does not, by itself, modify or otherwise affect any contractual obligation to comply with the Order. Canceled Orders that are incorporated by reference in a contract remain in effect until the contract is modified to delete the references to the requirements in the canceled Orders. 3. APPLICABILITY . a. DOE Elements . The provisions of this Order apply to all DOE elements that have responsibility for laboratories with approved LDRD programs . The Administrator of the National Nuclear Security Administration (NNSA) must assure that NNSA employees comply with their r esponsibilities under this directive . Nothing in this directive will be construed to interfere with the NNSA Administrator’s authority under section 3212(d) of Public Law (P.L.) 106 -65 to establish Administration -specific policies, unless disapproved by th e Secretary. b. DOE Contractors . The Contractor Requirements Document (CRD), Attachment 1 , sets forth requirements that are to be applied to contractors operating laboratories that conduct LDRD programs approved by the appropriate Cognizant Secretarial Officer (C SO)/Deputy Administrator, NNSA. c. Exclusions . None. DOE O 413.2 C 2 Sandia National Laboratories 2015 LDRD Annual Report Table of Contents Program Overview...........................................................................................................................................................................................4 Bioscience ........................................................................................................................................................................................................12 Computing & Information Sciences .......................................................................................................................................................30 Engineering Sciences ...................................................................................................................................................................................74 Geoscience ....................................................................................................................................................................................................108 Materials Science .......................................................................................................................................................................................124 Nanodevices & Microsystems ...............................................................................................................................................................164 Radiation Effects & High Energy Density Sciences ......................................................................................................................204 New Ideas ......................................................................................................................................................................................................234 Defense Systems & Assessments.........................................................................................................................................................248 Energy & Climate ........................................................................................................................................................................................326 International, Homeland, & Nuclear Security .................................................................................................................................370 Nuclear Weapons .......................................................................................................................................................................................412 Grand Challenges .......................................................................................................................................................................................440 Exploratory Express ..................................................................................................................................................................................448 Unpublished Summaries ..........................................................................................................................................................................478 Awards & Recognition ..............................................................................................................................................................................480 On the Cover Juan Elizondo Decanini holds two compact, high-voltage nonlinear transmission lines. Juan leads a project to exploit nonlinear behavior in materials—behavior that’s usually shunned because it’s so unpredictable. (173182) Kristina Czuchlewski is principal investigator for the 26-member PANTHER team, which has accomplished a number of breakthroughs in rethinking how to compare motion and trajectories; developing software to represent remote sensor images, couple them with additional information, and present them in a searchable form; and conducting fundamental research on visual cognition. (165535) This playground structure represents a larger-than-life nanoporous metal organic framework (MOF) to this Sandia National Laboratories 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. (180898 ) Judit Zádor’s Kin Bot code looks for 3D structures in chemical reactions to automatically make predictions about behavior of potential reactions in combustion for a given molecule. With these predictions, scientists can identify the rates at which relevant reactions take place, information that is critical to understanding combustion. (153342) Ryan Davis and Sandia National Laboratories colleagues have developed a method to recycle critical and costly algae cultivation nutrients phosphate and nitrogen. (165714) 3 Sandia National Laboratories 2015 LDRD Annual Report PROGRAM OVERVIEW A message from Sandia’s Chief Technology Officer PROGRAM GOALS significant intellectual impacts—e.g., highly cited peer-reviewed publications, patents, professional society fellowships and awards, and R&D 100 Awards —demonstrate how Sandia’s LDRD investments shape the scientific landscape and impact the state-of-the-art technologies for national security. The LDRD program has played and continues to play a critical part in Sandia’s ability to attract outstanding engineers and scientists, by creating an invigorating and productive research environment. The program has been particularly valuable in recent years as Sandia recruits and trains a new generation of talented scientists and engineers. LDRD is a critical tool in attracting highly sought-after top talent to the Labs. Each year, researchers across Sandia submit proposals for creative, forward-looking R&D projects that have the potential to greatly benefit our national security mission. In this report, you will find descriptions of each of the projects funded in FY 2015, as well as more information on Sandia’s LDRD program. Rob Leland Chief Technology Officer Vice President, Science & Technology On Nov. 5, 1990, President George H.W. Bush signed the National Defense Authorization Act for Fiscal Year (FY) 1991, establishing the Laboratory Directed Research and Development (LDRD) program. The act authorized Department of Energy laboratories to allocate a portion of their budgets toward innovative research and development that serves to maintain their scientific and technical vitality. At Sandia, LDRD-funded work has been a major contributor to scientific understanding and technological advances. Our researchers work together across a broad spectrum of disciplines, collaborating to advance the frontiers of science and engineering in ways that are critical to Sandia’s seven national security mission areas, which range from ensuring the safety, security and reliability of the U.S. nuclear stockpile to securing a sustainable energy future. LDRD is an essential component of Sandia’s strategy for sustaining and developing the world-class science, technology, and engineering capabilities needed to respond rapidly to evolving national security needs as they arise. LDRD research has contributed to scientific and technical advancement at a level that far exceeds what would be expected from a program of its size, less than 6% of Sandia’s FY 2015 budget. Over the past 25 years, Sandia’s LDRD program has produced significant advances in areas such as microelectronics, materials science, defense, and advanced radar. These achievements, along with 4 Sandia National Laboratories 2015 LDRD Annual Report PROGRAM OVERVIEW A Snapshot of Sandia’s LDRD Program 1244 REFEREED PUBLICATIONS [CY 2011 - 2014] 803 TECHNICAL ADVANCES [FY 2011 - 2015] 247 PATENTS ISSUED SOFTWARE COPYRIGHTS [FY 2011 - 2015][FY 2011 - 2015] 8314 R&D 100 AWARDS [CY 2009 - 2014] 149 [dollars, million] 380 [projects] 280 [dollars, K] TOTAL LDRD PROGRAM COST TOTAL LDRD PROJECTS MEAN PROJECT SIZE 1127 RESEARCHERS THAT CHARGED >10% LDRD 37% LDRD HOURS CHARGED BY NEW STAFF (< 5 YEARS AT SANDIA) 30% of all Sandia48% of all Sandia50% of all Sandia24% of all Sandia74% of all Sandia LDRD-SUPPORTED POSTDOCSLDRD-SUPPORTED POSTDOC CONVERSIONS 27886 51% of all Sandia 62% of all Sandia [FY 2011 - 2015] [FY 2011 - 2015] PROGRAM GOALS Sandia National Laboratories, like all DOE/NNSA laboratories, is charged with working on tough technical problems on behalf of the nation. Sandia’s LDRD program is an essential element of the Laboratories’ intent to provide “exceptional service in the national interest.” As Sandia’s sole discretionary R&D program, LDRD is foundational, leading-edge R&D that nurtures and enhances core science and engineering capabilities, supports national security missions, and leads to the creation of new capabilities. FY 2015 LDRD Program Statistics Intellectual Property Resulting from LDRD LDRD and Early Career Staff Development 5 Sandia National Laboratories 2015 LDRD Annual Report PROGRAM OVERVIEW Program Structure Sandia’s research strategy arises from its laboratory strategy and is organized through program elements known as Investment Areas, each of which is focused on discipline- or mission-based research priorities set by upper management. The LDRD program elements mirror this structure. The Research Foundation Investment Areas provide cutting-edge foundational support for all of Sandia’s strategic national security missions. Mission Foundation Investment Areas create and nurture the ability to provide innovative solutions for NNSA, DOE, and other Federal agencies. Investment Area Mission Impact and/or Laboratory Capability R esea R ch F oundations Bioscience Analyze, understand, and control the functions of biological systems in order to reduce global chemical and biological dangers and secure a sustainable energy future. Computing & Information Sciences Advance the state of the art in computer and computational science and engineering, and information and data science relevant to national security. Engineering Sciences Integrate theory, computational simulation, and experimental discovery and validation to understand and predict the behavior of complex physical phenomena and systems. Geoscience Perform world-class R&D focused on the properties, structure, phenomena and processes associated with the earth’s geosphere, hydrosphere, and atmosphere. Materials Science Nurture foundational materials capabilities by developing methodologies to enable new understanding—or create enhanced understanding—of materials that are critical to our national security missions. Nanodevices & Microsystems Perform creative, leading edge, and high-impact R&D to discover new phenomena at the nanoscale and microscale; and create or prove new concepts, devices, components, subsystems, and systems. Radiation Effects & High Energy Density Sciences Advance the state of the art in radiation effects sciences, dynamic material properties, high energy density science, inertial confinement fusion, and pulsed power technology to enable stockpile stewardship and national security missions. New Ideas Support pioneering research that may lead to game-changing breakthroughs in science and technology that could eventually impact national security. M ission F oundations Defense Systems & Assessments Develop innovative systems, sensors, and advanced science and technology solutions to detect, deter, track, defeat, and defend against threats to our national security. Energy & Climate Develop and create capabilities to contribute to the nation’s energy security and resilience, economic viability, and environmental sustainability. International, Homeland, & Nuclear Security Support innovative science and technology that enhances our abilities to provide effective advice, analyses, technologies, and enterprise-level solutions to manage risks from the world’s most dangerous events. Nuclear Weapons Nurture a creative and vibrant science, technology, and engineering base to support a deep scientific understanding of current and future NW products. Grand Challenges Address bold science, technology and engineering challenges and provide breakthrough solutions to critical national security challenges. Exploratory Express Answer a key research question, within a relatively short timeframe, in an area of current or future strategic importance to Sandia. 6 Sandia National Laboratories 2015 LDRD Annual Report PROGRAM OVERVIEW From Idea to Project Project Selection and Oversight FY 2015 Idea and Project selection process and statistics. Each year, the LDRD program issues a Labs-wide Call for Ideas organized through the Investment Area leadership teams. In response, staff members generate ideas and proposals that are directed to the appropriate Investment Area selection committee for evaluation. The Sandia LDRD program is highly competitive. In FY 2015, 866 short idea proposals were submitted; the Investment Area selection committees invited 166 of those to submit full proposals. Ultimately, 71 new projects were funded, with 51 additional projects funded throughout the fiscal year. When added to ongoing projects, 380 projects were active in FY 2015. Each proposal undergoes a rigorous review process, including peer review by subject-matter experts. NNSA guidance—as well as SNL’s internal LDRD processes—provides the framework for review and selection of Sandia’s LDRD portfolio. Idea evaluation criteria include: alignment with Sandia strategy and potential impact to Sandia; technical merit and feasibility; and leading edge, high risk R&D character. For each idea selected, the respective Invesment Area appoints a Portfolio/Project Manager who has the appropriate knowledge, experience, and position to leverage the potential impact of the R&D. Multi-year projects are reviewed each year, and must show sufficient technical progress and programmatic alignment in order to receive continued funding. The Grand Challenges portfolio is an important investment for Sandia, and there are special requirements for these larger projects, beyond a longer, detailed proposal and a more rigorous review process. For example, they must form an External Advisory Board (EAB) to guide clarity of project vision and appropriate technical focus. The EAB critically reviews the project’s technical progress and planned R&D activities, and provides insight about potential applications throughout the project lifetime. 7 Sandia National Laboratories 2015 LDRD Annual Report PROGRAM OVERVIEW Mission-Enabling Research LDRD projects are chosen for their technical quality, their differentiating and programmatic value to Sandia, and their relevance to DOE/ NNSA’s missions, as well as the national security missions of the Department of Homeland Security, the Department of Defense, and Other Federal Agencies. The dollar amounts are greater than the FY 2015 program cost, since many projects are expected to benefit more than one mission and are therefore counted more than once. Predictive Assessment of State of Health and Lifetime of Components Paiboon Tangyunyong, PI NNSA’s stockpile stewardship mission is aimed at ensuring the safety, security, and reliability of weapons in the absence of underground nuclear tests. Understanding how new and existing weapons components will behave throughout the life of the system is critical to maintaining the stockpile. By performing accelerated aging tests on components, researchers can observe device behavior. In the absence of obvious degradation, other techniques must be used to understand and predict aging effects. Researchers are using Sandia-developed power spectrum analysis (PSA) to detect electrical differences in devices and determine whether PSA can detect aging effects when devices—such as commercial-off-the-shelf discrete devices, diodes, and capacitors—are subjected to accelerated life tests at elevated temperatures and voltages. Initial results suggest the method can potentially be used to study aging effects as a standalone technique or as a complementary technique to existing electrical testing methods, providing a useful tool for stockpile assurance. PANTHER: Pattern Analytics to Support High-Performance Exploitation and Reasoning Kristina Czuchlewski, PI PANTHER seeks to support high-consequence decision- making by unifying and advancing science across three key technical domains: sensor extraction, big data analytics, and human analytics. The project results will enable analysts to examine mountains of historical and current remote sensing data that would otherwise go untouched, while also gaining meaningful, measurable, and defensible insights into overlooked geospatial- temporal relationships and patterns. Capabilities developed by the PANTHER LDRD team are being used for specific applications in new projects sponsored by various organizations. Research Highlights HIgh-magnification scanning electron microscopy image of a focused ion beam cross-section from a bond-wire area in an unaged diode. This image shows PANTHER’s geometric and temporal trajectory analyses of air traffic patterns from 43,000 flights over the continental United States on April 4, 2014. (Credit: Sandia researcher Andy Wilson) 8 Sandia National Laboratories 2015 LDRD Annual Report PROGRAM OVERVIEW Mission-Enabling Research Research Highlights Radiography Signature Science of Homemade Explosives John Parmeter, PI The ability to accurately screen baggage for explosive materials is critical to aviation security. While considerable research in this area has focused on the detection of traditional explosives, research on the X-ray radiography of homemade explosives (HME) has received less attention. In this project, Sandia researchers used multi-energy computed tomography (CT) measurements and theoretical calculations to investigate the X-ray attenuation properties of various liquid and powder HME, demonstrating excellent agreement between experiment and theory in many cases. Work was also carried out in the development of novel algorithms for the analysis of raw radiography data. The project concluded in September 2015, and the project team will continue research on the X-ray radiography of various explosives as part of the Open Threat Assessment Platform (OTAP) project. Sandia’s Twistact Technology: The Key to Proliferation of Wind Power Jeff Koplow, PI Wind power represents a significant renewable energy source—however, traditional wind turbine generator architecture (gearbox-based) is difficult to scale up, often resulting in failure to key components at multi-megawatt (MW) operation. Direct-drive generators, which are less complex and lower maintenance at multi-MW scales, have traditionally relied on rare earth magnets (very high cost, reliable) or high-current slip rings (short operational lifetime, high maintenance) to transmit power. Twistact technology is a new architecture for high-current slip rings, connecting an electrical circuit between moving and non-moving parts. Twistact eliminates the need for rare earth wind turbine magnets, addressing a critical technological vulnerability to US economic security identified by the DOE (2011 Critical Materials Strategy). Twistact consists of an electrically conductive belt and a transmission device that provides a continuous ultralow resistance path for current flow. The technology provides pure rolling contact; direct metallic contact, with negligible voltage drop; a large electrical contact area; two parallel current paths; and extremely effective thermal management. Twistact was selected for participation in the DOE’s Lap Corp program. Lab Corp aims to accelerate the transfer of innovative clean energy technologies from the DOE’s National Laboratories into the commercial marketplace. Additionally, the technology recently won an Oustanding Technology Development Award from the Federal Laboratory Consortium for Technology Transfer (Far West Region). Samples awaiting X-ray. Twistact-based genreator technology will be designed to be a modular drop-in electrical generator for next- generation wind turbines. 9 Sandia National Laboratories 2015 LDRD Annual Report PROGRAM OVERVIEW A World-Class Research Community Sandia’s specialized missions require highly motivated, qualified staff with deep expertise, committed to advancing the frontiers of science and engineering through continual growth and development. The LDRD program supports some of Sandia’s most accomplished scientists and engineers, as well as many promising early career researchers. Jon Madison Black Engineer of the Year Jon’s current NNSA-funded research in 3D materials science is being used to design better high-reliability components and systems for nuclear weapons and other complex engineering systems. Somuri Prasad Asian American Engineer of the Year Somuri has repeatedly broken new ground in the understanding of friction and wear in materials, and made substantial contributions to national security programs. Pavel Bochev DOE Ernest Lawrence Award “I am deeply honored to receive this award, which is a testament to the exceptional research opportunities provided by Sandia and DOE. Since joining Sandia, I’ve been very fortunate to interact with an outstanding group of researchers who stimulated and supported my work.” Margot Hutchins Outstanding Young Engineer Award, SME Margot currently conducts systems analysis for national security, including cyber resilience of critical infrastructure and international engagement on the implementation of nuclear detection architectures. Steve Slutz Fellow of the American Physical Society Steve’s Mag LIF concept (magnetized liner inertial fusion), proposed in 2010, is currently providing realistic data about neutron production, a key component of nuclear fusion. Dan Sinars Fellow of the American Physical Society Dan’s citation reads, “For scientific contributions and leadership in the development of innovative X-ray radiography and spectroscopy diagnostics for the study of z-pinch physics, inertial confinement fusion, and high energy density physics.” Abraham Ellis Great Minds in STEM, Outstanding Technical Achievement Sandia’s research on integration of solar and other renewables into the grid has grown considerably, due in part to Abraham’s contributions as a researcher, team lead, and deparment manager. Susan Rempe New Mexico Women of Influence Award “LDRD has had a major impact on my career by funding research that helps me and my colleagues find innovative solutions to global problems in cancer drug therapy, water purification, and carbon dioxide capture.” Patrick Feng Asian American Engineer of the Year Patrick’s work focuses primarily on the luminescence properties of materials, or how light is emitted in response to various stimuli. In several of his projects, Feng and his team develop organic-based materials for the detection of fast neutrons, the signature for a variety of fissionable materials. Hongyou Fan Fred Kavli Distinguished Lecture in Nanoscience, Materials Research Society Hongyou’s pioneering research in the field of nanoparticle assembly and integration has supported a paradigm shift from nanoscience discovery to practical nanotechnologies. Tamara Kolda Fellow, Society for Industrial and Applied Mathematics “Initial funding from Sandia’s LDRD program allowed us to develop techniques that are profoundly valuable in scientific and national security data analysis programs.” 10 Sandia National Laboratories 2015 LDRD Annual Report PROGRAM OVERVIEW A Program Rich With Collaboration Collaborations between Sandia’s LDRD researchers and universities, national laboratories, government agencies, and industry enhance Sandia’s future capabilities through an influx of knowledge and skills. Sandia’s partners also benefit from collaborative research results and interaction with peers from outside their organization. In addition to furthering science, partnerships with academia often provide an important opportunity for Sandia to recruit the world-class scientists and engineers needed for development of mission-critical lab capabilities. Partnerships with industry enable technological breakthroughs developed through the LDRD program to be commercialized under licensing agreements and brought to market for the US public good. In FY 2015, LDRD researchers at Sandia collaborated with nearly 100 experts across the US, as shown below. Each type of partership is color-coded. The size of each symbol corresponds to the number of unique parterships at an individual institution. Research Excellence in Service of the Nation LDRD supports Sandia’s mission by investing in leading-edge research that advances the frontiers of science and engineering critical to national security. The program is also instrumental in attracting and developing a world-class workforce of scientists and engineers, the people who make it possible for Sandia to achieve its mission and goals. To learn more, visit www.sandia.gov/ldrd. Map by ESRI 11 Sandia National Laboratories 2015 LDRD Annual Report BIOSCIENCE Bioscience The overarching goal of the Bioscience Investment Area is to develop new competencies in biological science to address two application areas in Sandia’s broad national security mission — biodefense and emerging infectious disease, and biofuels. The research in biodefense includes developing better ways to detect, characterize, and contain harmful pathogens. The strategy integrates advanced technologies with an understanding of human health and immune response. The goal is to improve the response to disease outbreaks and to limit their spread. The research regarding the nation’s reliance on fossil fuels focuses on developing efficient, economical biofuels that can replace or reduce current gasoline, diesel, and aviation fuel consumption. The research includes two sources of energy: lignocellulose, or dry plant matter, and algae. The aim is to find efficient and economical methods to convert lignocellulose into fuels and to understand the factors that govern algal pond stability and identify molecular mechanisms that can be used for lipid/fuel production. Projects Bio-Emulative MOF-Based Lignin Degradation Catalysts ..........................................................................................................14 Coupling Chemical Energy with Protein Conformational Changes to Translocate Small Molecules across Membranes ..........................................................................................................................................................................................16 CRISPR Technology for Biodefense and Emerging Infectious Disease Countermeasure Development .................17 Discovery of Anti-Viral Inhibitors against the Chikungunya Virus ns P2 Protease Domain...........................................18 EKSG: A Universal Sample Prep Technology for Multidimensional Bioscience .................................................................19 In Vivo High-Throughput Transcriptomics to Elucidate the Spatial and Temporal Dynamics of Host- Pathogen Interactions ....................................................................................................................................................................20 Metal Organic Frameworks for Targeted, Triggered, Sustained, and Systemic Delivery of Antibiotics ...................21 Predictive Pathogen Biology: Genome-Based Prediction of Pathogenic Potential and Countermeasures Targets ..................................................................................................................................................................................................23 Recombinant Vesicular Stomatitis Virus for Therapeutic Antibody Epitope Mapping and Vaccine Development ......................................................................................................................................................................................24 Systems-Level Synthetic Biology for Advanced Biofuel Production .......................................................................................25 The Engineering and Understanding of Nanoparticle/Cellular Interactions .......................................................................26 Understanding and Engineering Lignolysis for Renewable Chemical Production.............................................................28 Unknown Pathogen Detection in Clinical Samples: A Novel Hyperspectral Imaging and Single Cell Sequencing Approach .....................................................................................................................................................................29 12 Sandia National Laboratories 2015 LDRD Annual Report BIOSCIENCE This page intentionally left blank. 13 Sandia National Laboratories 2015 LDRD Annual Report BIOSCIENCE Bio-Emulative MOF-Based Lignin Degradation Catalysts 180812 | Year 1 of 3 | Principal Investigator: M. D. Allendorf Project Purpose: Lignin is the most abundant source of renewable aromatics, with 200-300 Mtons/year projected production by a US biofuels industry, that would process ~1B tons of biomass to meet DOE goals. However, there are currently no efficient processes for extracting these aromatics and converting them to value-added chemicals and drop-in fuels. The technical and economic challenges are staggering, due to the quantities of material involved and lignin’s recalcitrance to depolymerization. Conventional lignin degradation processes use aggressive reagents and are energy intensive (400- 800°C) and yield complex product mixtures. Milder reaction conditions and narrower product distributions could be achieved using lignin-degrading enzymes, but these are too fragile to be practical for large-scale biorefining. The objective of this project is to develop lignin valorization methods in which oxidative solubilization provides a feedstock for industrially robust catalysts based on metal-organic frameworks (MOFs). MOFs are nanoporous materials with exceptional synthetic versatility arising from a structure comprised of metal ions linked by rigid organic groups. Our strategy is to emulate natural lignin degradation, wherein extra-cellular fungal enzymes generate reactive species to partially degrade lignin. The resulting, low-molecular-weight products are metabolized by lignin-utilizing microorganisms, such as Sphingobium sp. SYK-6. We will employ computational biology and in situ diagnostic probes to obtain structural and energetic knowledge of enzyme-catalyzed reactions that we will translate into MOF structures. The lignin pretreatment will employ an inexpensive homogeneous catalyst (e.g., Fenton reaction) or chemical treatment to control the molecular weight distribution of solubilized products, thereby accelerating reaction with the MOF and improving selectivity. Conventional catalysts for lignin degradation are either costly (e.g., Pt-group metals) or difficult to separate from reaction products (e.g., vanadium complexes). New valorization strategies, combining the best features of enzymes with the robustness of heterogeneous catalysts, require fundamental research to understand reaction mechanisms and develop novel catalyst chemistries. 14 Sandia National Laboratories 2015 LDRD Annual Report BIOSCIENCE Consolidated Bioprocessing and Biofuels Production Platform 165822 | Year 3 of 3 | Principal Investigator: R. W. Davis Project Purpose: Depleting fossil fuel reserves and environmental concerns are the major catalysts for research into alternatives for transportation energy that are renewable and carbon neutral. To achieve current US renewable fuels goals, approximately 1 billion tons of residual biomass would need to be converted to biofuels. This research aims to reduce biofuel production costs by building a consolidated bioprocessing (CBP) platform, reducing processing steps. We propose to utilize the proteolytic bacterium Bacillus subtilis as a chassis to engineer a microbial bioreactor that both degrades biomass feedstocks and produces advanced infrastructure compatible biofuels. We will consolidate biomass pre-treatment and advanced biofuel production to a single bioreactor platform. CBP will reduce unit operations and increase process efficiency by reducing mass transport phenomena and processing steps and costs. Our proposed CBP chassis, B. subtilis, produces various enzymes including amylase and various proteases which make it ideal for CBP of high protein biomass, especially microalgae. Although B. subtilis accepts a variety of substrates for bioconversion, optimization of amino acid conversion to fuels requires modification of carbon flux pathways and minimization of stress response genes. Therefore, the goal of the research with University of California-Los Angeles is to: 1) investigate combinatorial genetic knock-outs of genes involved in sporulation and 2) use this platform for CBP of protein rich cellulosic biomass to produce advanced biofuels using the amino acid transamination pathway to produce fusel alcohols.