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Process Design and Economics for the Conversion of Lignocellulosic Biomass to Hydrocarbons via Indirect Liquefaction. Thermochemical Research Pathway to High-Octane Gasoline Blendstock Through Methanol/Dimethyl Ether Intermediates

This report was developed as part of the U.S. Department of Energy’s Bioenergy Technologies Office’s (BETO’s) efforts to enable the development of technologies for the production of infrastructure-compatible, cost-competitive liquid hydrocarbon fuels from lignocellulosic biomass feedstocks. The research funded by BETO is designed to advance the state of technology of biomass feedstock supply and logistics, conversion, and overall system sustainability. It is expected that these research improvements will be made within the 2022 timeframe. As part of their involvement in this research and development effort, the National Renewable Energy Laboratory and the Pacific Northwest National Laboratory investigate the economics of conversion pathways through the development of conceptual biorefinery process models and techno-economic analysis models. This report describes in detail one potential conversion process for the production of high-octane gasoline blendstock via indirect liquefaction of biomass. The processing steps of this pathway include the conversion of biomass to synthesis gas or syngas via indirect gasification, gas cleanup, catalytic conversion of syngas to methanol intermediate, methanol dehydration to dimethyl ether (DME), and catalytic conversion of DME to high-octane, gasoline-range hydrocarbon blendstock product. The conversion process configuration leverages technologies previously advanced by research funded by BETO and demonstrated in 2012 with the production of mixed alcohols from biomass. Biomass-derived syngas cleanup via reforming of tars and other hydrocarbons is one of the key technology advancements realized as part of this prior research and 2012 demonstrations. The process described in this report evaluates a new technology area for the downstream utilization of clean biomass-derived syngas for the production of high-octane hydrocarbon products through methanol and DME intermediates. In this process, methanol undergoes dehydration to DME, which is subsequently converted via homologation reactions to high-octane, gasoline-range hydrocarbon products.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Final Report to the National Energy Technology Laboratory on FY09-FY13 Cooperative Research with the Consortium for Electric Reliability Technology Solutions

The Consortium for Electric Reliability Technology Solutions (CERTS) was formed in 1999 in response to a call from U.S. Congress to restart a federal transmission reliability R&D program to address concerns about the reliability of the U.S. electric power grid. CERTS is a partnership between industry, universities, national laboratories, and government agencies. It researches, develops, and disseminates new methods, tools, and technologies to protect and enhance the reliability of the U.S. electric power system and the efficiency of competitive electricity markets. It is funded by the U.S. Department of Energy’s Office of Electricity Delivery and Energy Reliability (OE). This report provides an overview of PSERC and CERTS, of the overall objectives and scope of the research, a summary of the major research accomplishments, highlights of the work done under the various elements of the NETL cooperative agreement, and brief reports written by the PSERC researchers on their accomplishments, including research results, publications, and software tools.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DESALINATION AND WATER TREATMENT RESEARCH AT SANDIA NATIONAL LABORATORIES.

Water is the backbone of our economy - safe and adequate supplies of water are vital for agriculture, industry, recreation, and human consumption. While our supply of water today is largely safe and adequate, we as a nation face increasing water supply challenges in the form of extended droughts, demand growth due to population increase, more stringent health-based regulation, and competing demands from a variety of users. To meet these challenges in the coming decades, water treatment technologies, including desalination, will contribute substantially to ensuring a safe, sustainable, affordable, and adequate water supply for the United States. This overview documents Sandia National Laboratories' (SNL, or Sandia) Water Treatment Program which focused on the development and demonstration of advanced water purification technologies as part of the larger Sandia Water Initiative. Projects under the Water Treatment Program include: (1) the development of desalination research roadmaps (2) our efforts to accelerate the commercialization of new desalination and water treatment technologies (known as the 'Jump-Start Program),' (3) long range (high risk, early stage) desalination research (known as the 'Long Range Research Program'), (4) treatment research projects under the Joint Water Reuse & Desalination Task Force, (5) the Arsenic Water Technology Partnership Program, (6) water treatment projects funded under the New Mexico Small Business Administration, (7) water treatment projects for the National Energy Technology Laboratory (NETL) and the National Renewable Energy Laboratory (NREL), (8) Sandia- developed contaminant-selective treatment technologies, and finally (9) current Laboratory Directed Research and Development (LDRD) funded desalination projects.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Basic Energy Sciences Exascale Requirements Review. An Office of Science review sponsored jointly by Advanced Scientific Computing Research and Basic Energy Sciences, November 3-5, 2015, Rockville, Maryland

Computers have revolutionized every aspect of our lives. Yet in science, the most tantalizing applications of computing lie just beyond our reach. The current quest to build an exascale computer with one thousand times the capability of today’s fastest machines (and more than a million times that of a laptop) will take researchers over the next horizon. The field of materials, chemical reactions, and compounds is inherently complex. Imagine millions of new materials with new functionalities waiting to be discovered — while researchers also seek to extend those materials that are known to a dizzying number of new forms. We could translate massive amounts of data from high precision experiments into new understanding through data mining and analysis. We could have at our disposal the ability to predict the properties of these materials, to follow their transformations during reactions on an atom-by-atom basis, and to discover completely new chemical pathways or physical states of matter. Extending these predictions from the nanoscale to the mesoscale, from the ultrafast world of reactions to long-time simulations to predict the lifetime performance of materials, and to the discovery of new materials and processes will have a profound impact on energy technology. In addition, discovery of new materials is vital to move computing beyond Moore’s law. To realize this vision, more than hardware is needed. New algorithms to take advantage of the increase in computing power, new programming paradigms, and new ways of mining massive data sets are needed as well. This report summarizes the opportunities and the requisite computing ecosystem needed to realize the potential before us. In addition to pursuing new and more complete physical models and theoretical frameworks, this review found that the following broadly grouped areas relevant to the U.S. Department of Energy (DOE) Office of Advanced Scientific Computing Research (ASCR) would directly affect the Basic Energy Sciences (BES) mission need. Simulation, visualization, and data analysis are crucial for advances in energy science and technology. Revolutionary mathematical, software, and algorithm developments are required in all areas of BES science to take advantage of exascale computing architectures and to meet data analysis, management, and workflow needs. In partnership with ASCR, BES has an emerging and pressing need to develop new and disruptive capabilities in data science. More capable and larger high-performance computing (HPC) and data ecosystems are required to support priority research in BES. Continued success in BES research requires developing the next-generation workforce through education and training and by providing sustained career opportunities.

97 MATHEMATICS AND COMPUTING↗

Research Directions for Cyber Experimentation: Workshop Discussion Analysis.

Sandia National Laboratories hosted a workshop on August 11, 2017 entitled "Research Directions for Cyber Experimentation," which focused on identifying and addressing research gaps within the field of cyber experimentation , particularly emulation testbeds . This report mainly documents the discussion toward the end of the workshop, which included research gaps such as developing a sustainable research infrastructure, exp anding cyber experimentation, and making the field more accessible to subject matter experts who may not have a background in computer science . Other gaps include methodologies for rigorous experimentation, validation, and uncertainty quantification, which , if addressed, also have the potential to bridge the gap between cyber experimentation and cyber engineering. Workshop attendees presented various ways to overcome these research gaps, however the main conclusion for overcoming these gaps is better commun ication through increased workshops, conferences, email lists, and slack chann els, among other opportunities.

97 MATHEMATICS AND COMPUTING↗

Lawrence Livermore National Laboratory FY 2016 Laboratory Directed Research and Development Annual Report

The LDRD annual report for FY2016 consists of two parts: The Overview. This section contains a broad description of the LDRD Program, highlights of recent accomplishments and awards, Program statistics, and the LDRD portfolio-management processes. Project Reports. Project reports are submitted by all principal investigators at the end of the fiscal year. The length and depth of the report depends on the project’s lifecycle. For projects that will be continuing the following year, the principal investigator submits a continuing project report, which is a brief update containing descriptions of the goals, scope, motivation, relevance (to DOE/NNSA and Livermore mission areas), and technical progress achieved in FY16, as well as a list of selected publications and presentations that resulted from the research. For projects that concluded in FY16, a more detailed final report is provided that is technical in nature and includes the background, objectives, scientific approach, accomplishments, and impacts on the Laboratory missions, as well as a list of publications and presentations that resulted from the research. Project reports are listed under their research topics and organized by year and type, such as exploratory research (ER), feasibility study (FS), laboratory-wide competition (LW), and strategic initiative (SI). Each project is assigned a unique tracking code, an identifier that consists of three elements. The first is the fiscal year in which the project began, the second represents the project type, and the third identifies the serial number of the project for that fiscal year. For example, 16-ERD-100 means the project is an exploratory research project that began in FY16. The three-digit number (100) represents the serial number for the project.

36 MATERIALS SCIENCE↗

It Takes a Village: Documenting the Contributions of Non-Scientific Staff to Scientific Research [Slides]

Science, especially large-scale basic research, is a collaborative endeavor, often drawing on the skills of people from a wide variety of disciplines. These people include not just scientists, but also administrators, engineers, and many others. Fermilab, a Department of Energy National Laboratory and the United States’ premier particle physics laboratory, exemplifies this kind of research; many of its high-energy physics experiments involve hundreds of collaborators from all over the world. The Fermilab Archives seeks to document the history of the lab and the unique scientific research its staff and visitors perform. Adequately documenting the lab’s work often requires us to go far beyond things like the writings and correspondence of scientists to also capture the administrative and social histories of the experiments and the context in which they were performed. At Fermilab, we have sought to capture these elements of the lab’s activities through an oral history program that focuses on support staff as well as physicists and collection development choices that recognize the importance of records documenting the cultural life of the lab. These materials are not merely supplementary, but rather essential documentation of the many types of labor that go into the planning and execution of an experiment or the construction of an accelerator and the context in which this work is performed. Any picture of these experiments and accelerators that did not include this type of information would be incomplete. While the importance and richness of this material is especially pronounced at Fermilab due to the massive size of its experiments and accelerator facilities and its vibrant cultural life, the fruitfulness of these collecting efforts at Fermilab suggests that other archives documenting modern STEM research should also make sure the contributions of non-technical and non-scientific staff are preserved and that researchers interested in this subject should not neglect such sources.

99 GENERAL AND MISCELLANEOUS↗

Development of a Solar Research Array at BNL

The objective of this research project is to utilize the collective expertise of BP Solar and BNL in the area of solar photovoltaic (PV) energy generation to research and evaluate various design options for the development of a solar PV research array of flexible design that will provide the capability for research and field testing of innovative new solar technologies. The results will then be used to design and construct such an array on the BNL campus, which is located on Long Island in Upton, New York. There are currently no comparable solar PV research facilities, in terms of scale or breadth of capabilities (e.g. arranging different electrical topologies and exploring advanced inverter designs), openly available in the U.S. for field testing advanced new solar energy technologies.

14 SOLAR ENERGY↗

Base Monolithic Fuel: Research, Development, and Qualification Plan

The Office of Global Threat Reduction Initiative within the U.S. DOE/National Nuclear Security Administration is working to convert research reactors globally from highly enriched uranium fuel to low-enriched uranium (LEU) fuel. Of the 200 candidate research reactors, over 80 reactors have been converted using LEU fuel developed in the 1980s. Additional reactor conversions using this fuel are currently underway. However, there is a small set of high performance research reactors which require a new high density LEU fuel for conversion, including six U.S. high performance research reactors (USHPRRs). This research, development, and qualification plan provides the general approach for the USHPRR team to move the selected base monolithic LEU through to licensing and use in the intended reactors. The plan includes the latest information on the perceived requirements for licensing and use of the fuel. It also includes the methods by which data will be collected to show that these requirements have been met.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Conceptual Design Report for the Materials and Fuels Complex (MFC) Research Collaboration Building (RCB)

The objective of this Conceptual Design Report (CDR) is to provide conceptual design information and details for a facility that meets the DOE approved mission need statement and provides the basis for Critical Decision Equivalent (CDE)-1 approval by the DOE. The objective of the project is to create easily accessible research and collaboration space to house MFC and other external nuclear energy research personnel, dry laboratory space, and space for internal and external researchers to perform data analysis in support of experiments. The facility will be designed and space will be allocated for external nuclear energy researchers to train, work and collaborate with MFC researchers. A laboratory area will be designed and constructed to accomplish instrument development, benchtop fabrication, and prototyping in support of experiments and experimental equipment. The entire building will be a non-radiological facility.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Collaborative Research: Experimental and Theoretical Study of the Plasma Physics of Antihydrogen Generation and Trapping. Final Technical Report

The accomplishments at UNT that resulted from the DOE award are associated with the development of new knowledge reported in scientific publications. The new knowledge represents an improved understanding of various phenomena and scientific innovations, which include the following: artificially structured boundary for producing a spatially, periodic field; space-charge based plasma confinement; magnetic plasma expulsion; magnetobound positronium and protonium; quasibound antihydrogen; and, aperture-based antihydrogen gravity experiment. Other accomplishments at UNT that resulted from the DOE award are associated with research training provided to UNT students. All of the people who worked on the project at UNT were students, except for the UNT PI and one other UNT faculty member. The project has provided training opportunities for students who enrolled in courses such as Senior Thesis, Master’s Thesis, and Doctoral Dissertation. Such courses can apply towards a degree. The project has provided financial support for students who served as research assistants. The project has also provided opportunities for research to members of underrepresented groups. The work carried out by students as part of the research training they received was supervised by the PI to assure professional quality, and the team reported the research results in peer-reviewed journals and at technical conferences.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Open Watershed Science by Design: Leveraging Distributed Research Networks to Understand Watershed Systems: Workshop Report

The workshop upon which this report is based was convened in response to a community-recognized need for greater openness and coordination of multiwatershed distributed research efforts that integrate across capabilities within the U.S. Department of Energy’s (DOE) Office of Biological and Environmental Research (BER) and link to those of other agencies. The science enabled by such an approach targets challenges and strategic directions articulated in the Biological and Environmental Research Advisory Committee’s (BERAC) 2017 grand challenges report (BERAC 2017) and the 2018 Climate and Environmental Sciences Division (CESD) strategic plan (U.S. DOE 2018). The BERAC report and CESD strategic plan both focus heavily on the need for integrative research to connect environmental microbes, multiomics, plant system dynamics, biogeochemical interactions, and hydrological processes to understand ecosystem function. The need to develop such connections across scales of space, time, and biological complexity is framed in the context of improving predictions of the Earth system in response to disturbance, including extreme events. This report summarizes the discussions and ideas that came from the watershed systems research community on how to use integrated, coordinated, open, and community-networked watershed science to advance BER’s efforts to link fundamental processes to emergent properties of watershed structure, function, and evolution. The ultimate goal is to enhance predictive capacity across scales up to the integrated Earth system.

54 ENVIRONMENTAL SCIENCES↗

Photosynthetic Antenna Research Center (PARC) (Final Report)

The Photosynthetic Antenna Research Center (PARC) was funded for five years (2009-2014) with the initial group of Energy Frontier Research Centers (EFRCs) by the U.S. Department of Energy. The PARC grant was then renewed for four more years (2014-2018). PARC was focused on basic scientific research aimed at elucidating the fundamental principles that underlie light harvesting and energy funneling in natural photosynthetic antennas and translating those principles into construction of biohybrid and bioinspired architectures to form the basis for next-generation systems for solar-energy conversion. PARC carried out high quality fundamental science on the path towards ambitious, visionary goals. The resources, infrastructure, and melding of scientific subdisciplines, techniques, and experiences made possible in PARC resulted in high risk but high reward and high impact research, enabling conceptual breakthroughs in light harvesting. PARC’s broad global vision was addressed through specific research and educational activities, and the legacy of intellectual and technical capacity that it built.

14 SOLAR ENERGY↗

Distributed Wind Controls: A Research Roadmap for Microgrids, Infrastructure Resilience, and Controls Launchpad (MIRACL)

The Microgrids, Infrastructure Resilience, and Advanced Controls Launchpad (MIRACL) project’s controls research area aims to expand the benefits from distributed wind (DW) generation assets beyond solely providing low cost power directly to consumers. To make distributed wind turbines operate more effectively there is a need for more advanced ways to control them, allowing power companies, businesses, and energy consumers to take advantage of the unique characteristics of wind energy. DW can contribute to the safe and secure operation of grid by providing services such as voltage regulation, frequency regulation, spinning reserves, and even black start capabilities. In the larger DER context where much of the research has focused around solar technologies, the inertia available in wind technologies has generally not been considered. For wind turbines to provide these services in an optimal and expanded way, development and demonstration of control methods and communication interfaces within a grid and microgrid framework are required. In this document, NREL led the literature review in collaboration with SNL, of DER controls-focused integration research to establish a baseline for the controls research under the MIRACL project to identify specific control functions to be focused on throughout this project. This literature review focused primarily on the control functions of variable distributed generation, largely pulling from past solar PV and battery controls works, with a specific focus on applicability for distributed wind energy systems. The goal of this document is to identify a research roadmap based on the open literature and past national laboratory works to inform advanced wind turbine and power electronics control functions for four use cases: 1) distributed wind in isolated systems, 2) grid-connected microgrids (wind-hybrid systems and islanded operation), 3) behind-the-meter distributed wind applications in the power distribution systems, and 4) front-of-the-meter distributed wind applications in the power distribution systems.

17 WIND ENERGY↗

Distributed Wind Research Program Workshop Report

The U.S. Department of Energy’s (DOE’s) Wind Energy Technologies Office (WETO) Distributed Wind Research Program seeks to enable wind technology as an affordable, accessible, and compatible distributed energy resource (DER) option for individuals, businesses, and communities. WETO’s Distributed Wind Research Program includes national laboratory projects and partnerships with industry and academia. WETO organized the Distributed Wind Research Program Workshop to bring together laboratory and industry project stakeholders to achieve the following objectives: Educate - Create a shared high-level understanding for the breadth of WETO’s distributed wind research Collaborate - Facilitate coordination and collaboration between funding recipients to leverage resources Innovate - Understand future research challenges and opportunities. This workshop convened over 80 participants from various organizations. Workshop participants were asked for their individual feedback based on their own expertise and experience.

17 WIND ENERGY↗

Basic Research Needs for Communicating Basic Science

Basic science—also known as discovery or foundational research—is the fuel that powers our innovation ecosystem and the global economy. Despite this critical role, public awareness for how and where basic research is done, how it is funded, and its need for sustainable support over the long term is negligible. The ability to engage broader publics in awareness and understanding of basic science is paramount if we are to maintain the research enterprise that has transformed the modern world. Communicating how the federal government stewards taxpayer dollars for basic science is also incumbent on the agencies and scientists who use public dollars for their research. However, science communication is a complex activity that requires advanced planning, resources, and skill. Therefore, it is important to understand what we know about communicating basic science to the broader publics, as well as what we do not know, to be strategic and better equipped for effective, meaningful engagement. To identify and explore knowledge gaps in our understanding of basic science communication, the Science Public Engagement Partnership (SciPEP), a public-private partnership of the U.S. Department of Energy (DOE) Office of Science and The Kavli Foundation, carried out a two-part landscape analysis: literature surveys of social science scholarship and a basic research needs conference.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

Research software engineering: Professionalization, roles, and identity

This report summarizes the results of a study of research software professionals based on 17 interviews conducted at U.S. national laboratories and academic institutions. The study focuses on understanding the emerging professional role of research software engineer (RSE) and examining how the history of software engineering might be relevant to the emergence of research software engineering as a professional movement. The report first uses interview data to identify several models of professional identity for research software professionals. These include dominance models in which a person strongly identifies with a single professional identity (such as RSE), and multiplicity models in which an individual sees an identity like RSE as just one facet of their overall professional role. Next, it identifies three types of work situations for software professionals at national laboratories, covering those who work in dedicated RSE organizations, those who play an integral role in large multiphysics code projects, and those who work in a more isolated capacity to provide software development support for less computationally intensive research projects. It then reviews some key ideas from the sociology of professions in the context of the software engineering profession, suggesting parallels between the current RSE professional movement and aspects of the history of software engineering. It concludes by suggesting some potential practical implications of these findings for the RSE movement and professional organizations.

97 MATHEMATICS AND COMPUTING↗

Improving the Advancement of Women in Computer and Computational Science Research with the CRA-W Career Mentoring Workshops (Final Report)

The mission of the Computing Research Association’s Committee on Widening Participation in Computing Research (CRA-WP) is to widen the participation and improve the access, opportunities, and positive experiences of individuals from groups underrepresented in computing research and education. CRA-WP programs serve this overarching goal at all career stages; in addition, CRA-WP, through the formation of the CRA Center for Evaluating the Research Pipeline (CERP), has developed a methodology for thoroughly evaluating the success of its programs by comparing a nationwide sample of students, researchers, and faculty (non-participants) to program participants. Achieving these objectives requires that an increasing number of individuals from populations underrepresented in computing start and progress to the next stage while understanding and supporting the myriad computing pathways. CRA-WP offers programs for participants from undergraduate to senior professional levels. Different career stages need different types of interventions, and the goal of all Alliance program activities can be described within the unifying framework of Social Cognitive Career Theory, which finds that interest in and choice of a particular career path will be increased by interventions that improve one or more of the following: (1) outcome expectations (understanding and valuing the rewards of a particular outcome), (2) self-efficacy (a belief that one can successfully achieve an outcome), and (3) social supports that help one persist and overcome obstacles.

97 MATHEMATICS AND COMPUTING↗