Modeling complex phenomena: Multiple length and time scales in extended dynamical systems

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 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.

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.

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.

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.

This is the final report of a two-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). The goal of this work is to develop new detector technologies for Science-Based Stockpile Stewardship (SBSS) at the Los Alamos Neutron Scattering Center (LANSCE) using existing expertise and infrastructure from the nuclear and particle physics programs at LANL.

This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at Los Alamos National Laboratory (LANL). The project objective was to evaluate hydrogen uptake by fullerene substrates and to probe the potential of the hydrogen/fullerene system for hydrogen fuel storage. As part of this project, the authors have completed and tested a fully automated, computer controlled system for measuring hydrogen uptake that is capable of handling both a vacuum of 1 x 10{sup -6} torr and pressures greater than 200 bars. The authors have first established conditions for significant uptake of hydrogen by fullerenes. Subsequently, hydrogenation and dehydrogenation of pure and catalyst-doped C60 was further studied to probe suitability for hydrogen storage applications. C60 {center_dot} H18.7 was prepared at 100 bar H2 and 400 C, corresponding to hydrogen uptake of 2.6 wt%. Dehydrogenation of C60 {center_dot} H18.7 was studied using thermogravimetric and powder x-ray diffraction analysis. The C60 {center_dot} H18.7 molecule was found to be stable up to 430 C in Ar, at which point the release of hydrogen took place simultaneously with the collapse of the fullerene structure. X-ray diffraction analysis performed on C60 {center_dot} H18.7 samples dehydrogenated at 454 C, 475 C, and 600 C showed an increasing volume fraction of amorphous material due to randomly oriented, single-layer graphine sheets. Evolved gas analysis using gas chromatography and mass spectroscopy confirmed the presence of both H{sub 2} and methane upon dehydrogenation, indicating decomposition of the fullerene. The remaining carbon could not be re-hydrogenated. These results provide the first complete evidence for the irreversible nature of fullerene hydrogenation and for limitations imposed on the hydrogenation/dehydrogenation cycle by the limited thermal stability of the molecular crystal of fullerene.

This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). The authors present results of broadband femtosecond transient absorption and broadband nanosecond optical limiting studies of C{sub 60} and derivatized C{sub 60}. They have investigated both solutions and solid-state mixed materials (sol-gel glass hosts doped with fullerene guests). They show that derivatized fullerenes provide enhanced solubility and processability, with a ground-state absorption extended into the infrared compared with C{sub 60}. They have extensively studied both the dynamic optical response and the excited-state absorption cross sections of solutions and solids for multiple wavelengths in the visible to near infrared. Wavelength-dependent studies show that the optical limiting response improves monotonically at longer wavelengths, demonstrating broadband limiting in all 6,6 mono-adducts and neat C{sub 60}. The authors report new approaches to processing sol-gel glass/fullerene composites to improve the optical limiting performance of solid-state materials to approach the response of solution limiters.

This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). The authors calculated observables in strongly chaotic systems. This is difficult to do because of a lack of a workable orbit classification for such systems. This is due to global geometrical information from the original dynamical system being entangled in an unknown way throughout the orbit sequence. They used geometrical methods from modern mathematics and recent connections between global geometry and modern quantum field theory to study the natural geometrical objects belonging to hard chaos-hyperbolic manifolds.

This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project as Los Alamos National Laboratory (LANL). Protein phosphorylation is well established as one of the most important mechanisms of signal transduction and cellular regulation. Two of the key enzymes that catalyze these phosphorylation reactions are the cAMP- (PKA) and cGMP- (PKG) dependent protein kinases. PKA has served as the prototypic model of this class of enzymes that now comprises in excess of 300 phylogenetically related proteins. A large number of these protein kinases are critical for the regulation of cell function and a full analysis of their similarities and differences is essential to understand their diverse physiological roles. The cAMP-dependent protein kinase has the subunit structure R2C2, in which C and R refer to the catalytic and regulatory subunits, respectively. The cGMP-dependent protein kinase (PKG) is highly homologous to PKA but is distinguished from it by having the regulatory and catalytic domains on a contiguous polypeptide. The studies described here use small-angle scattering and Fourier Transform InfraRed (FTIR) spectroscopy to study domain movements and conformational changes in these enzymes in different functional states in order to elucidate the molecular bases for the regulation of their activities.

This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). Atomic-level details of the interaction of adsorbed molecules with active sites in catalysts are urgently needed to facilitate development of more effective and/or environmentally benign catalysts. To this end the authors have carried out neutron scattering studies combined with theoretical calculations of the dynamics of small molecules inside the cavities of zeolite catalysts. The authors have developed the use of H{sub 2} as a probe of adsorption sites by observing the hindered rotations of the adsorbed H{sub 2} molecule, and they were able to show that an area near the four-rings is the most likely adsorption site for H{sub 2} in zeolite A while adsorption of H{sub 2} near cations located on six-ring sites decreases in strength as Ni {approximately} Co > Ca > Zn {approximately} Na. Vibrational and rotational motions of ethylene and cyclopropane adsorption complexes were used as a measure for zeolite-adsorbate interactions. Preliminary studies of the binding of water, ammonia, and methylamines were carried out in a number of related guest-host materials.

This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). The authors investigated the evolution and radiation characteristics of individual neutron stars and stellar systems. The work concentrated on phenomena where new techniques and observations are dramatically enlarging the understanding of stellar phenomena. Part of this project was a study of x-ray and gamma-ray emission from neutron stars and other compact objects. This effort included calculating the thermal x-ray emission from young neutron stars, deriving the radio and gamma-ray emission from active pulsars and modeling intense gamma-ray bursts in distant galaxies. They also measured periodic optical and infrared fluctuations from rotating neutron stars and search for high-energy TeV gamma rays from discrete celestial sources.

This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at the Los Alamos National Laboratory (LANL). The goal of the project was to prepare new catalyst systems, which would perform chemical reactions in an enantioselective manner so as to produce only one of the possible optical isomers of the product molecule. The authors have investigated the use of lanthanide metals bearing both diolate and Schiff-base ligands as catalysts for the enantioselective reduction of prochiral ketones to secondary alcohols. The ligands were prepared from cheap, readily available starting materials, and their synthesis was performed in a ''modular'' manner such that tailoring of specific groups within the ligand could be carried out without repeating the entire synthetic procedure. In addition, they have developed a new ligand system for Group IV and lanthanide-based olefin polymerization catalysts. The ligand system is easily prepared from readily available starting materials and offers the opportunity to rapidly prepare a wide range of closely related ligands that differ only in their substitution patterns at an aromatic ring. When attached to a metal center, the ligand system has the potential to carry out polymerization reactions in a stereocontrolled manner.

This is the final report of a three-year, Laboratory Directed Research and Development (LDRD) project at Los Alamos National Laboratory (LANL). This work is a joint analytical and numerical study of internal dispersive water wave propagation in a stratified two-layer fluid, a problem that has important geophysical fluid dynamics applications. Two-layer models can capture the main density-dependent effects because they can support, unlike homogeneous fluid models, the observed large amplitude internal wave motion at the interface between layers. The authors have derived new model equations using multiscale asymptotics in combination with the method they have developed for vertically averaging velocity and vorticity fields across fluid layers within the original Euler equations. The authors have found new exact conservation laws for layer-mean vorticity that have exact counterparts in the models. With this approach, they have derived a class of equations that retain the full nonlinearity of the original Euler equations while preserving the simplicity of known weakly nonlinear models, thus providing the theoretical foundation for experimental results so far unexplained.