Laboratory Directed Research and Development FY 2000 Annual Report

High performance computing (HPC) has been a defining strength of Lawrence Livermore National Laboratory (LLNL) since its founding. Livermore scientists have designed and used some of the world’s most powerful computers to drive breakthroughs in nearly every mission area. Today, the Laboratory is recognized as a world leader in the application of HPC to complex science, technology, and engineering challenges. Most importantly, HPC has been integral to the National Nuclear Security Administration’s (NNSA’s) Stockpile Stewardship Program—designed to ensure the safety, security, and reliability of our nuclear deterrent without nuclear testing. A critical factor behind Lawrence Livermore’s preeminence in HPC is the ongoing investments made by the Laboratory Directed Research and Development (LDRD) Program in cutting-edge concepts to enable efficient utilization of these powerful machines. Congress established the LDRD Program in 1991 to maintain the technical vitality of the Department of Energy (DOE) national laboratories. Since then, LDRD has been, and continues to be, an essential tool for exploring anticipated needs that lie beyond the planning horizon of our programs and for attracting the next generation of talented visionaries. Through LDRD, Livermore researchers can examine future challenges, propose and explore innovative solutions, and deliver creative approaches to support our missions. The present scientific and technical strengths of the Laboratory are, in large part, a product of past LDRD investments in HPC. Here, we provide seven examples of LDRD projects from the past decade that have played a critical role in building LLNL’s HPC, computer science, mathematics, and data science research capabilities, and describe how they have impacted LLNL’s mission.

Brookhaven National Laboratory (BNL) is a multidisciplinary laboratory that maintains a primary mission focus the physical sciences, energy sciences, and life sciences, with additional expertise in environmental sciences, energy technologies, and national security. It is managed by Brookhaven Science Associates, LLC, (BSA) under contract with the U. S. Department of Energy (DOE). BNL's Fiscal year 2008 budget was $531.6 million. There are about 2,800 employees, and another 4,300 guest scientists and students who come each year to use the Laboratory's facilities and work with the staff. The BNL Laboratory Directed Research and Development (LDRD) Program reports its status to the U.S. Department of Energy (DOE) annually in March, as required by DOE Order 413.2B, 'Laboratory Directed Research and Development,' April 19, 2006, and the Roles, Responsibilities, and Guidelines for Laboratory Directed Research and Developlnent at the Department of Energy/National Nuclear Security Administration Laboratories dated June 13, 2006. Accordingly, this is our Annual Report in which we describe the Purpose, Approach, Technical Progress and Results, and Specific Accomplishments of all LDRD projects that received funding during Fiscal Year 2008. BNL expended $12 million during Fiscal Year 2008 in support of 69 projects. The program has two categories, the annual Open Call LDRDs and Strategic LDRDs, which combine to meet the overall objectives of the LDRD Program. Proposals are solicited annually for review and approval concurrent with the next fiscal year, October 1. For the open call for proposals, an LDRD Selection Committee, comprised of the Associate Laboratory Directors (ALDs) for the Scientific Directorates, an equal number of scientists recommended by the Brookhaven Council, plus the Assistant Laboratory Director for Policy and Strategic Planning, review the proposals submitted in response to the solicitation. The Open Can LDRD category emphasizes innovative research concepts with limited management filtering to encourage the creativity of individual researchers. The competition is open to all BNL staff in programmatic, scientific, engineering, and technical support areas. Researchers submit their project proposals to the Assistant Laboratory Director for Policy and Strategic Planning. A portion of the LDRD budget is held for the Strategic LDRD (S-LDRD) category. Projects in this category focus on innovative R&D activities that support the strategic agenda of the Laboratory. The Laboratory Director entertains requests or articulates the need for S-LDRD funds at any time. Strategic LDRD Proposals also undergo rigorous peer review; the approach to review is tailored to the size and scope of the proposal. These Projects are driven by special opportunities, including: (1) Research project(s) in support of Laboratory strategic initiatives as defined and articulated by the Director; (2) Research project(s) in support of a Laboratory strategic hire; (3) Evolution of Program Development activities into research and development activities; and (4) ALD proposal(s) to the Director to support unique research opportunities. The goals and objectives of BNL's LDRD Program can be inferred fronl the Program's stated purposes. These are to (1) encourage and support the development of new ideas and technology, (2) promote the early exploration and exploitation of creative and innovative concepts, and (3) develop new 'fundable' R&D projects and programs. The emphasis is clearly articulated by BNL to be on supporting exploratory research 'which could lead to new programs, projects, and directions' for the Laboratory. We explicitly indicate that research conducted under the LDRD Program should be highly innovative, and an element of high risk as to success is acceptable. To be one of the premier DOE National Laboratories, BNL must continuously foster groundbreaking scientific research. At Brookhaven National Laboratory one such method is through its LDRD Program. This discretionary research and development tool is critical in maintaining the scientific excellence and long-term vitality of the Laboratory. Additionally, it is a means to stimulate the scientific community and foster new science and technology ideas, which becomes a major factor in achieving and maintaining staff excellence and a means to address National needs within the overall mission of the DOE and BNL.

Brookhaven National (BNL) Laboratory is a multidisciplinary laboratory that carries out basic and applied research in the physical, biomedical, and environmental sciences, and in selected energy technologies. It is managed by Brookhaven Science Associates, LLC, under contract with the U. S. Department of Energy. BNL's total annual budget has averaged about $450 million. There are about 3,000 employees, and another 4,500 guest scientists and students who come each year to use the Laboratory's facilities and work with the staff. The BNL Laboratory Directed Research and Development (LDRD) Program reports its status to the U.S. Department of Energy (DOE) annually in March, as required by DOE Order 4 13.2, ''Laboratory Directed Research and Development,'' March 5, 1997, and the LDRD Annual Report guidance, updated February 12, 1999. The LDRD Program obtains its funds through the Laboratory overhead pool and operates under the authority of DOE Order 4 13.2. The goals and objectives of BNL's LDRD Program can be inferred from the Program's stated purposes. These are to (1) encourage and support the development of new ideas and technology, (2) promote the early exploration and exploitation of creative and innovative concepts, and (3) develop new ''fundable'' R&D projects and programs. The emphasis is clearly articulated by BNL to be on supporting exploratory research ''which could lead to new programs, projects, and directions'' for the Laboratory. As one of the premier scientific laboratories of the DOE, BNL must continuously foster groundbreaking scientific research. At Brookhaven National Laboratory one such method is through its LDRD Program. This discretionary research and development tool is critical in maintaining the scientific excellence and long-term vitality of the Laboratory. Additionally, it is a means to stimulate the scientific community and foster new science and technology ideas, which becomes a major factor in achieving and maintaining staff excellence and a means to address national needs within the overall mission of the DOE and BNL. The LDRD Annual Report contains summaries of all research activities funded during Fiscal Year 2001. The Project Summaries with their accomplishments described in this report reflect the above. Aside from leading to new fundable or promising programs and producing especially noteworthy research, the LDRD activities have resulted in numerous publications in various professional and scientific journals and presentations at meetings and forums. All FY 2001 projects are listed and tabulated in the Project Funding Table. Also included in this Annual Report in Appendix A is a summary of the proposed projects for FY 2002. The BNL LDRD budget authority by DOE in FY 2001 was $6 million. The actual allocation totaled $5.3 million. The following sections in this report contain the management processes, peer review, and the portfolio's relatedness to BNL's mission, initiatives and strategic plans. Also included is a metric of success indicators.

ORNL FY 2016 Annual Summary of Laboratory Directed Research and Development Program (LDRD) Completed Projects. The Laboratory Directed Research and Development (LDRD) program at ORNL operates under the authority of DOE Order 413.2C, “Laboratory Directed Research and Development” (October 22, 2015), which establishes DOE’s requirements for the program while providing the Laboratory Director broad flexibility for program implementation. The LDRD program funds are obtained through a charge to all Laboratory programs. ORNL reports its status to DOE in March of each year.

Brookhaven National Laboratory (BNL) is a multidisciplinary Laboratory that carries out basic and applied research in the physical, biomedical, and environmental sciences, and in selected energy technologies. It is managed by Brookhaven Science Associates, LLC, (BSA) under contract with the U. S. Department of Energy (DOE). BNL's Fiscal Year 2008 spending was $531.6 million. There are approximately 2,800 employees, and another 4,300 guest scientists and students who come each year to use the Laboratory's facilities and work with the staff. The BNL Laboratory Directed Research and Development (LDRD) Program reports its status to the U.S. Department of Energy (DOE) annually in March, as required by DOE Order 413.2B, 'Laboratory Directed Research and Development,' April 19, 2006, and the Roles, Responsibilities, and Guidelines for Laboratory Directed Research and Development at the Department of Energy/National Nuclear Security Administration Laboratories dated June 13, 2006. The goals and objectives of BNL's LDRD Program can be inferred from the Program's stated purposes. These are to (1) encourage and support the development of new ideas and technology, (2) promote the early exploration and exploitation of creative and innovative concepts, and (3) develop new 'fundable' R&D projects and programs. The emphasis is clearly articulated by BNL to be on supporting exploratory research 'which could lead to new programs, projects, and directions' for the Laboratory. To be a premier scientific Laboratory, BNL must continuously foster groundbreaking scientific research and renew its research agenda. The competition for LDRD funds stimulates Laboratory scientists to think in new and creative ways, which becomes a major factor in achieving and maintaining research excellence and a means to address National needs within the overall mission of the DOE and BNL. By fostering high-risk, exploratory research, the LDRD program helps BNL to respond new scientific opportunities within existing mission areas, as well as to develop new research mission areas in response to DOE and National needs. As the largest expense in BNL's LDRD program is the support graduate students, post-docs, and young scientists, LDRD provides base for continually refreshing the research staff as well as the education and training of the next generation of scientists. The LDRD Program Assessment Report contains a review of the program. The report includes a summary of the management processes, project peer review, and the portfolio's relatedness to BNL's mission, initiatives and strategic plans. Also included are a metric of success indicators and Self Assessment.

The Ernest Orlando Lawrence Berkeley National Laboratory (LBNL or Berkeley Lab) Laboratory Directed Research and Development Program FY 1998 report is compiled from annual reports submitted by principal investigators following the close of the fiscal year. This report describes the supported projects and summarizes their accomplishments. It constitutes a part of the Laboratory Directed Research and Development (LDRD) program planning and documentation process that includes an annual planning cycle, projection selection, implementation, and review. The LBNL LDRD program is a critical tool for directing the Laboratory's forefront scientific research capabilities toward vital, excellent, and emerging scientific challenges. The program provides the resources for LBNL scientists to make rapid and significant contributions to critical national science and technology problems. The LDRD program also advances LBNL's core competencies, foundations, and scientific capability, and permits exploration of exciting new opportunities. All projects are work in forefront areas of science and technology. Areas eligible for support include the following: Advanced study of hypotheses, concepts, or innovative approaches to scientific or technical problems; Experiments and analyses directed toward ''proof of principle'' or early determination of the utility of new scientific ideas, technical concepts, or devices; and Conception and preliminary technical analyses of experimental facilities or devices.

The Ernest Orlando Lawrence Berkeley National Laboratory (Berkeley Lab or LBNL) is a multi-program national research facility operated by the University of California for the Department of Energy (DOE). As an integral element of DOE's National Laboratory System, Berkeley Lab supports DOE's missions in fundamental science, energy resources, and environmental quality. Berkeley Lab programs advance four distinct goals for DOE and the nation: (1) To perform leading multidisciplinary research in the computing sciences, physical sciences, energy sciences, biosciences, and general sciences in a manner that ensures employee and public safety and protection of the environment. (2) To develop and operate unique national experimental facilities for qualified investigators. (3) To educate and train future generations of scientists and engineers to promote national science and education goals. (4) To transfer knowledge and technological innovations and to foster productive relationships among Berkeley Lab's research programs, universities, and industry in order to promote national economic competitiveness.

This report summarizes progress from the Laboratory Directed Research and Development (LDRD) program during fiscal year 2004. In addition to a programmatic and financial overview, the report includes progress reports from 352 individual R and D projects in 15 categories. The 15 categories are: (1) Advanced Concepts; (2) Advanced Manufacturing; (3) Biotechnology; (4) Chemical and Earth Sciences; (5) Computational and Information Sciences; (6) Differentiating Technologies; (7) Electronics and Photonics; (8) Emerging Threats; (9) Energy and Critical Infrastructures; (10) Engineering Sciences; (11) Grand Challenges; (12) Materials Science and Technology; (13) Nonproliferation and Materials Control; (14) Pulsed Power and High Energy Density Sciences; and (15) Corporate Objectives.

The {mu}ChemLab{trademark} Laboratory Directed Research and Development (LDRD) Grand Challenge project began in October 1996 and ended in September 2000. The technical managers of the {mu}ChemLab{trademark} project and the LDRD office, with the support of a consultant, conducted a competitive technical and market demand intelligence analysis of the {mu}ChemLab{trademark}. The managers used this knowledge to make project decisions and course adjustments. CTI/MDI positively impacted the project's technology development, uncovered potential technology partnerships, and supported eventual industry partner contacts. CTI/MDI analysis is now seen as due diligence and the {mu}ChemLab{trademark} project is now the model for other Sandia LDRD Grand Challenge undertakings. This document describes the CTI/MDI analysis and captures the more important ''lessons learned'' of this Grand Challenge project, as reported by the project's management team.

A proposal is a written response to an opportunity offered by a funding organization. Proposals must meet a SOLICITOR’S needs, not YOUR needs. A solicited proposal is a written response to a specific solicitation issued by a sponsor. These solicitations are typically called RFPs, or Requests for Proposals. RFPs are specific in their requirements regarding format and technical content. Scientists at Los Alamos often deal with this type of proposal — Laboratory-Directed Research and Development (LDRD) proposals are one example. An unsolicited proposal is one submitted to a sponsor who has not issued a specific solicitation. It usually comes about during interactions at meetings or conferences. In some instances, a sponsor may be visiting for another reason when the possibility for an unsolicited proposal becomes available. A pre-proposal is one in which a sponsor wishes to gage competition before having participants prepare a formal, full-length proposal. These types of scenarios imply that the actual proposal could be highly competitive and will usually be by invitation only.

Pacific Northwest Laboratory (PNL) conducts fundamental and applied research in support of the US Department of Energy`s (DOE) core missions in science and technology, environmental quality, energy resources, and national security. Much of this research is funded by the program offices of DOE`s Office of Energy Research (DOE-ER), primarily the Office of Basic Energy Sciences (BES) and the Office of Health and Environmental Research (OHER), and by PNL`s Laboratory Directed Research and Development (LDRD) Program. This document is a collection of research highlights that describe PNL`s accomplishments in DOE-ER funded programs during Fiscal Year 1995. Included are accomplishments in research funded by OHER`s Analytical Technologies, Environmental Research, Health Effects, General Life Sciences, and Carbon Dioxide Research programs; BES`s Materials Science, Chemical Sciences, Engineering and Geoscience, and Applied Mathematical Sciences programs; and PNL`s LDRD Program. Summaries are given for 70 projects.

Climate change is an existential threat to humanity that calls for immediate reduction of CO2 concentration in the atmosphere. While drastic reduction in green-house gas emissions needs to remain the primary objective, possible integration of the direct air capture (DAC) and electrocatalytic conversion of CO2 represents a promising strategy to aid in averting a climate catastrophe. In this presentation, we will summarize the recent progress in electrochemical conversion of CO2 to value-added products at Los Alamos, in which we combine experimental and modeling approaches to tackle challenges in the development of materials for the integration of DAC with electrochemical CO2 reduction reaction (CO2RR), mostly concentrating on the conversion part. We use a “5M” (make, measure, model, machine-learn, and modify) approach to accelerate the understanding of how CO2 sorbents and CO2RR catalysts synthesis impacts their structure and performance.Enhancing electrocatalytic activity and selectivity for the desired products are the main priorities in the development of electrocatalysts for CO2RR.1 Understanding local environment, e.g., local pH and triple phase boundary at the reaction area is also essential for long-term operation of CO2RR devices.2 We will discuss the development of atomically dispersed Ni-N-C catalysts with high selectivity for CO2 conversion to CO (faradaic efficiency in excess of 90%) and the effect that the ionomer used in the electrode preparation has on the Ni-N-C catalyst performance. In particular, we will shed light on how the ionomer properties such as hydrophobicity, local pH, and backbone structure affect the CO2RR activity and selectivity by modifying the ionomer-catalyst interface. In addition, we will outline our approach to facilitating the highly challenging integration of the DAC and CO2RR components via the use of electronically conductive carbon nanofibers with high CO2 sorption capacity and thermo-oxidative resistance. Acknowledgement Research presented in this work has been supported by the Laboratory Directed Research and Development (LDRD) program of Los Alamos National Laboratory under project number 20230065DR. References (1) Li, Y.; Wang, H.; Yang, X.; O'Carroll, T.; Wu, G. Designing and Engineering Atomically Dispersed Metal Catalysts for CO2 to CO Conversion: From Single to Dual Metal Sites. Angewandte Chemie International Edition 2024, 63 (12), e202317884.(2) Chen, J.; Wang, L. Effects of the Catalyst Dynamic Changes and Influence of the Reaction Environment on the Performance of Electrochemical CO2 Reduction. Advanced Materials 2022, 34 (25), 2103900.

Parametric sensitivities of dynamic system responses are very useful in a variety of applications, including circuit optimization and uncertainty quantification. Sensitivity calculation methods fall into two related categories: direct and adjoint methods. Effective implementation of such methods in a production circuit simulator poses a number of technical challenges, including instrumentation of device models. This report documents several years of work developing and implementing di- rect and adjoint sensitivity methods in the Xyce circuit simulator. Much of this work sponsored by the Laboratory Directed Research and Development (LDRD) Program at Sandia National Labora- tories, under project LDRD 14-0788.

In recent years, polymer electrolyte membrane fuel cells (PEMFCs) have garnered significant attention due to their remarkable attributes including high power density, energy efficiency, and zero-emission characteristics. This surge in interest has primarily been driven by the potential of PEMFC-powered fuel cell electric vehicles (FCEVs) to substantially reduce carbon dioxide emissions in the transportation sector, thereby propelling the advancement of the hydrogen economy on a global scale. However, the widespread commercialization of FCEVs hinges upon addressing key challenges surrounding the durability and resilience of fuel cell systems.One critical issue that has emerged is the phenomenon of hydrogen starvation in the anode, particularly during start-up/shutdown or cold start scenarios, which can lead to rapid and severe degradation of PEMFC performance and durability through cell reversal. This degradation manifests quickly, often within minutes, resulting in abrupt cell failure. Extensive prior research has been devoted to unraveling the mechanisms underlying degradation induced by hydrogen starvation and cell reversal in PEMFCs, with the goal of identifying effective mitigation strategies to minimize damage to membrane electrode assembly (MEA) components.In this study, we introduce an innovative materials approach aimed at mitigating cell damage by employing a thin film Pt anode catalyst supported on Nafion nanowires in a co-axial configuration, referred to as coaxial nanowire electrode (CANE). Leveraging the high roughness of Nafion nanowires, CANE eliminates the need for conventional carbon support and exhibits exceptional tolerance to reversal-induced stress. We present a comprehensive evaluation of CANE as a reversal-tolerant anode, comparing its performance to that of conventional supported catalysts (Pt/C). Furthermore, we explore the potential for further enhancing durability by integrating iridium with the CANE anode. Finally, we will delve into our efforts to evaluate the feasibility of implementing this concept in structures that can be manufactured at scale. This research contributes to the ongoing efforts to enhance the robustness and longevity of PEMFC systems, thereby advancing the prospects of FCEVs as a sustainable and viable solution for future transportation needs.AcknowledgementThis research was supported by the Hydrogen and Fuel Cell Technologies Office (HFTO), Office of Energy Efficiency and Renewable Energy, US Department of Energy (DOE) through the Million Mile Fuel Cell Truck (M2FCT) consortia, technology managers G. Kleen and D. Papageorgopoulos. Authors would also like to acknowledge support for this work from the Laboratory Directed Research and Development (LDRD) program at Los Alamos National Laboratory (LANL) (2020200DR).

In this short presentation, we will concentrate on entirely precious metal-free electrocatalysts as potential alternatives to the incumbent platinum group metal (PGM) materials for electrochemical reactions occurring in acidic, relevant to the energy conversion and storage: (i) oxygen reduction reaction (ORR), (ii) hydrogen evolution reaction (HER) and, time permitted, (iii) hydrogen peroxide generation (“two-electron ORR”). In the first part of this presentation, we will offer a summary of the development of non-precious metal ORR catalysts, emphasizing in particular the approaches that aim at improving the ORR active-site density and understanding of the origins of electrocatalytic activity of non-precious metal catalysts in oxygen reduction as a prerequisite for further development of this class of catalysts. We will focus on metal-nitrogen-carbon (M-N-C) catalysts obtained via the high-temperature treatment of organic precursors of carbon and nitrogen and inorganic precursors of a transition metal, which have been under development at Los Alamos for over a decade and have consistently exhibited the highest ORR activity in both electrochemical-cell and fuel cell testing to date. The second part of this presentation will be devoted to less frequently studied electrocatalysts based on small organic molecules as materials for hydrogen evolution reaction and hydrogen peroxide generation in a two-electron ORR. Unlike the oxygen reduction reaction catalysts in the first part of the talk, these HER/two-electron ORR catalysts are entirely metal-free and have been obtained by a low-temperature synthesis route. In addition to exhibiting a promising activity in electrochemical testing these catalysts show good performance durability over several days of continuous operation. The density functional theory (DFT) calculations have been performed to gain an insight into the reaction mechanisms of HER and two-electron ORR on various conformations of one selected organic molecule. The calculations have revealed thermodynamically favorable reaction pathways and structure-activity relationships, which can guide future synthesis of this new class of electrocatalysts. Acknowledgements Financial support of this research by the U.S. Department of Energy via Fuel Cell Technologies Office (FCTO) and by Los Alamos National Laboratory via Laboratory Directed Research and Development (LDRD) program is gratefully acknowledged.