This Institutional Plan describes what Argonne management regards as the optimal future development of Laboratory activities. The document outlines the development of both research programs and support operations in the context of the nation's R and D priorities, the missions of the Department of Energy (DOE) and Argonne, and expected resource constraints. The product of many discussions between DOE and Argonne program managers, the Draft Institutional Plan is provided to the Department before Argonne's On-Site Review. Issuance of the final Institutional Plan in the fall, after further comment and discussion, marks the culmination of the Laboratory's annual planning cycle. The final Plan also reflects programmatic priorities developed during Argonne's summer strategic planning process and the allocation of Laboratory Directed Research and Development funds.

This report contains the program plan and background information for the Heavy Vehicle Hybrid Propulsion R and D Program sponsored by the Department of Energy's Office of Heavy Vehicle Technologies. The program is a collaboration between industry and government established for the development of advanced hybrid-electric propulsion technology for urban cycle trucks and buses. It targets specific applications to enhance potential market success. Potential end-users are also involved.

This report documents technical detail for work performed in the Solar Radiometry and Metrology Task in the period from October 1, 2004 to September 30, 2005.

In cooperation with industry, academia, national laboratories, and other government agencies, the Department of Energy's Hydrogen Program is advancing the state of hydrogen and fuel cell technologies in support of the President's Hydrogen Fuel Initiative. The initiative seeks to develop hydrogen, fuel cell, and infrastructure technologies needed to make it practical and cost-effective for Americans to choose to use fuel cell vehicles by 2020. Significant progress was made in fiscal year 2005 toward that goal.

This reports on earthquakes recorded in the Hanford Seismic Network during Fiscal Year 2005.

Pacific Northwest National Laboratory's Infrared Sensors team is focused on developing methods for standoff detection of nuclear proliferation. In FY05, PNNL continued the development of the FM DIAL (frequency-modulated differential absorption LIDAR) experiment. Additional improvements to the FM DIAL trailer provided greater stability during field campaigns which made it easier to explore new locations for field campaigns. In addition to the Hanford Townsite, successful experiments were conducted at the Marine Science Laboratory in Sequim, WA and the Nevada Test Site located outside Las Vegas, NV. The range of chemicals that can be detected by FM DIAL has also increased. Prior to FY05, distributed feedback quantum cascade lasers (DFB-QCL) were used in the FM DIAL experiments. With these lasers, only simple chemicals with narrow (1-2 cm-1) absorption spectra, such as CO2 and N2O, could be detected. Fabry-Perot (FP) QC lasers have much broader spectra (20-40 cm-1) which allows for the detection of larger chemicals and a wider array of chemicals that can be detected. A FP-QCL has been characterized and used during initial studies detecting DMMP (dimethyl methylphosphonate).

During FY05 PNNL continued to improve and field test its Shortwave Infrared (SWIR) Cavity Ringdown Spectrometer (CRDS). Major accomplishments include a significant reduction in size and weight of the instrument ({approx} 50% reduction), and participation in two field campaigns. The first of these two field tests was conducted at DOE's Hanford site during the month of May which involved the release of ammonia. The second test was conducted at the Nevada Test Site during the Shrike Tests in July. During both of these tests the instrument performed as expected and was able to continuously sample the air and monitor the concentration of ammonia at a data rate of 1 absolute concentration point per second with a limit of detection (LOD) of approximately 500 ppbv. During the Shrike Tests the SWIR-CRDS instrument ran continuously in the desert environment for 4 days without the need for adjustment. In an attempt to increase the ultimate utility of Cavity Enhanced Sensing (CES) for monitoring more unique proliferation signatures, testing of a new broad-band CES approach was initiated. This was the final test of this instrument, no further development or fielding of this instrument has been funded.

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We have developed new algorithms to model complex biological flows in integrated biodetection microdevice components. The proposed work is important because the design strategy for the next-generation Autonomous Pathogen Detection System at LLNL is the microfluidic-based Biobriefcase, being developed under the Chemical and Biological Countermeasures Program in the Homeland Security Organization. This miniaturization strategy introduces a new flow regime to systems where biological flow is already complex and not well understood. Also, design and fabrication of MEMS devices is time-consuming and costly due to the current trial-and-error approach. Furthermore, existing devices, in general, are not optimized. There are several MEMS CAD capabilities currently available, but their computational fluid dynamics modeling capabilities are rudimentary at best. Therefore, we proposed a collaboration to develop computational tools at LLNL which will (1) provide critical understanding of the fundamental flow physics involved in bioMEMS devices, (2) shorten the design and fabrication process, and thus reduce costs, (3) optimize current prototypes and (4) provide a prediction capability for the design of new, more advanced microfluidic systems. Computational expertise was provided by Comp-CASC and UC Davis-DAS. The simulation work was supported by key experiments for guidance and validation at UC Berkeley-BioE.

X-ray free-electron lasers (XFELs) are currently under development and will provide a peak brightness more than 10 orders of magnitude higher than modern synchrotrons. The goal of this project was to perform the fundamental research to evaluate the possibility of harnessing these unique x-ray sources to image single biological particles and molecules at atomic resolution. Using a combination of computational modeling and experimental verification where possible, they showed that it should indeed be possible to record coherent scattering patterns from single molecules with pulses that are shorter than the timescales for the degradation of the structure due to the interaction with those pulses. They used these models to determine the effectiveness of strategies to allow imaging using longer XFEL pulses and to design validation experiments to be carried out at interim ultrafast sources. They also developed and demonstrated methods to recover three-dimensional (3D) images from coherent diffraction patterns, similar to those expected from XFELs. The images of micron-sized test objects are the highest-resolution 3D images of any noncrystalline material ever formed with x-rays. The project resulted in 14 publications in peer-reviewed journals and four records of invention.

Petroleum Technology Transfer Council (PTTC) was established by domestic crude oil and natural gas producers in 1994 as a national not-for-profit organization to address the increasingly urgent need to improve the technology-transfer process in the U.S. upstream petroleum industry. PTTC's technology-transfer programs enhance U.S. national security. PTTC administers the only nation-wide, comprehensive program dedicated to maximizing America's supplies of domestic oil and gas. PTTC conducts grassroots programs through 10 Regional Lead Organizations (RLOs) and two satellite offices, leveraging their preexisting connections with industry. This organizational structure helps bring researchers and academia to the table. Nationally and regionally, volunteers within a National Board and Regional Producer Advisory Groups guide efforts. The National Board meets three times per year, an important function being approving the annual plans and budgets developed by the regions and Headquarters (HQ). Between Board meetings, an active Management and Budget Committee guide HQ activity. PTTC itself undergoes a thorough financial audit each year. The PTTC's HQ staff plans and manages all aspects of the PTTC program, conducts nation-wide technology-transfer activities, and implements a comprehensive communications program. Networking, involvement in technical activities, and an active exhibit schedule are increasing PTTC's sphere of influence with both producers and the oilfield …

Work performed as a part of this ER sets the foundation for applications of high brightness light sources to important homeland security and nonproliferation problems. Extensive modeling has been performed with the aim to understand the performance of a class of interrogation systems that exploit nuclear resonance fluorescence to detect specific isotopes, of particular importance for national security and industry.

Using a combination of modeling and experimental work we have developed a new method for purifying water that uses less energy than conventional methods and that can be made selective for removing targeted contaminants. The method uses nanoporous membranes that are permselective for anion or cation transfer. Ion selectivity results from double layer overlap inside the pores such that they dominantly contain ions opposite in charge to the surface charge of the membrane. Membrane charge can be adjusted through functionalization. Experiments confirm membrane permselectivity and overall energy use less than that for conventional electrodialysis. The nanoporous membranes are used in a conventional electrodialysis configuration and can be incorporated in existing electrodialysis systems without modification. The technology merits further development and testing in real systems, and could result in a significant reduction in water treatment costs.

The AAA+ proteins are remarkable macromolecules that are able to self-assemble into nanoscale machines. These protein machines play critical roles in many cellular processes, including the processes that manage a cell's genetic material, but the mechanism at the molecular level has remained elusive. We applied computational molecular modeling, combined with advanced sequence analysis and available biochemical and genetic data, to structurally characterize eukaryotic AAA+ proteins and the protein machines they form. With these models we have examined intermolecular interactions in three-dimensions (3D), including both interactions between the components of the AAA+ complexes and the interactions of these protein machines with their partners. These computational studies have provided new insights into the molecular structure and the mechanism of action for AAA+ protein machines, thereby facilitating a deeper understanding of processes involved in DNA metabolism.

The primary focus this year was to operate the system with two amplifiers populated with and pumped by eight high power diode arrays. The system was operated for extended run periods which enabled average power testing of components, diagnostics, and controls. These tests were highly successful, with a demonstrated energy level of over 55 joules for 4 cumulative hours at a repetition rate of 10 Hz (average power 0.55 kW). In addition, high average power second harmonic generation was demonstrated, achieving 227 W of 523.5 nm light (22.7 J, 10 Hz, 15 ns, 30 minutes) Plans to achieve higher energy levels and average powers are in progress. The dual amplifier system utilizes a 4-pass optical arrangement. The Yb:S-FAP slabs were mounted in aerodynamic aluminum vane structures to allow turbulent helium gas flow across the faces. Diagnostic packages that monitored beam performance were deployed during operation. The laser experiments involved injecting a seed beam from the front end into the system and making four passes through both amplifiers. Beam performance diagnostics monitored the beam on each pass to assess system parameters such as gain and nearfield intensity profiles. This year, an active mirror and wavefront sensor were procured and demonstrated in …

Congressional Earmark Funding was used to create a Postdoctoral Environmental Fellowship Program, interdisciplinary Environmental Working Groups, and special initiatives to create a dialogue around the environment at the University of Massachusetts Amherst to mobilize faculty to work together to respond to emerging environmental needs and to build institutional capacity to launch programmatic environmental activities across campus over time. Developing these networks of expertise will enable the University to more effectively and swiftly respond to emerging environmental needs and assume a leadership role in varied environmental fields. Over the course of the project 20 proposals were submitted to a variety of funding agencies involving faculty teams from 19 academic departments; 4 projects were awarded totaling $950,000; special events were organized including the Environmental Lecture Series which attracted more than 1,000 attendees over the course of the project; 75 University faculty became involved in one or more Working Groups (original three Working Groups plus Phase 2 Working Groups); an expertise database was developed with approximately 275 faculty involved in environmental research and education as part of a campus-wide network of environmental expertise; 12 University centers and partners participated; and the three Environmental Fellows produced 3 publications as well as a number of …

An edge-plasma simulation for tokamak fusion devices is developed that couples 3D turbulence and 2D transport, including detailed sources and sinks, to determine self-consistent steady-state plasma profiles. Relaxed iterative coupling is shown to be effective when edge turbulence is partially suppressed, for example, by shear E x B shear flow as occurs during the favorable H-mode region. Unsuppressed turbulence is found to lead to large, intermittent edge transport events where the coupling procedure can lead to substantial inaccuracies in describing the true time-averaged plasma behavior.

The Colony Project is developing operating system and runtime system technology to enable efficient general purpose environments on tens of thousands of processors. To accomplish this, we are investigating memory management techniques, fault management strategies, and parallel resource management schemes. Recent results show promising findings for scalable strategies based on processor virtualization, in-memory checkpointing, and parallel aware modifications to full featured operating systems.

At high pressure and temperature, the phase diagram of elemental carbon is poorly known. We present predictions of diamond and BC8 melting lines and their phase boundary in the solid phase, as obtained from first principles calculations. Maxima are found in both melting lines, with a triple point located at {approx} 850 GPa and {approx} 7400 K. Our results show that hot, compressed diamond is a semiconductor which undergoes metalization upon melting. In contrast, in the stability range of BC8, an insulator to metal transition is likely to occur in the solid phase. Close to the diamond/ and BC8/liquid boundaries, molten carbon is a low-coordinated metal retaining some covalent character in its bonding up to extreme pressures. Our results provide constraints on the carbon equation of state, which is of critical importance for devising models of Neptune, Uranus and white dwarf stars, as well as of extra-solar carbon-rich planets.

In the event of a nuclear or radiological accident or terrorist event, it is important to identify individuals that can benefit from prompt medical care and to reassure those that do not need it. Achieving these goals will maximize the ability to manage the medical consequences of radiation exposure that unfold over a period of hours, days, weeks, years, depending on dose. Medical interventions that reduce near term morbidity and mortality from high but non-lethal exposures require advanced medical support and must be focused on those in need as soon as possible. There are two traditional approaches to radiation dosimetry, physical and biological. Each as currently practiced has strengths and limitations. Physical dosimetry for radiation exposure is routine for selected sites and for individual nuclear workers in certain industries, medical centers and research institutions. No monitoring of individuals in the general population is currently performed. When physical dosimetry is available at the time of an accident/event or soon thereafter, it can provide valuable information in support of accident/event triage. Lack of data for most individuals is a major limitation, as differences in exposure can be significant due to shielding, atmospherics, etc. A smaller issue in terms of number of people …

We have demonstrated that it is possible to enhance current radiation detection capability by manipulating the materials at the nano level. Fabrication of three-dimensional (3-D) nanomaterial composite for radiation detection has great potential benefits over current semiconductor- and scintillation-based technologies because of the precise control of material-radiation interaction and modulation of signal output. It is also a significant leap beyond current 2-D nanotechnology. Moreover, since we are building the materials using a combination of top-down and bottom-up approaches, this strategy to make radiation detection materials can provide significant improvement to radiation-detection technologies, which are currently based on difficult-to-control bulk crystal growth techniques. We are applying this strategy to tackle two important areas in radiation detection: gamma-rays and neutrons. In gamma-ray detection, our first goal is to employ nanomaterials in the form of quantum-dot-based mixed matrices or nanoporous semiconductors to achieve scintillation output several times over that from NaI(Tl) crystals. In neutron detection, we are constructing a 3-D structure using a doped nanowire ''forest'' supported by a boron matrix and evaluating the detection efficiency of different device geometry with simulation.

The detection of the unconventional delivery of a nuclear weapon or the illicit transport of fissile materials is one of the most crucial, and difficult, challenges facing us today in national security. A wide array of radiation detectors are now being deployed domestically and internationally to address this problem. This initial deployment will be followed by radiation detection systems, composed of intelligent, networked devices intended to supplement the choke-point perimeter systems with more comprehensive broad-area, or regional coverage. Cataloging and fusing the data from these new detection systems will clearly be one of the most significant challenges in radiation-based security systems. We present here our results from our first 6 months of effort on this project. We anticipate the work will continue as part of the Predictive Knowledge System Strategic Initiative.

Established techniques must be extended down to the ps and sub-ps time domain to directly probe product states of materials under extreme conditions. We used short pulse ({le} 1 ps) x-ray radiation to track changes in the physical properties in tandem with measurements of the atomic and electronic structure of materials undergoing fast laser excitation and shock-related phenomena. The sources included those already available at LLNL, including the picosecond X-ray laser as well as the ALS Femtosecond Phenomena beamline and the SSRL based sub-picosecond photon source (SPPS). These allow the temporal resolution to be improved by 2 orders of magnitude over the current state-of-the-art, which is {approx} 100 ps. Thus, we observed the manifestations of dynamical processes with unprecedented time resolution. Time-resolved x-ray photoemission spectroscopy and x-ray scattering were used to study phase changes in materials with sub-picosecond time resolution. These experiments coupled to multiscale modeling allow us to explore the physics of materials in high laser fields and extreme non-equilibrium states of matter. The ability to characterize the physical and electronic structure of materials under extreme conditions together with state-of-the-art models and computational facilities will catapult LLNL's core competencies into the scientific world arena as well as support its …

P'P' (PKPPKP) are P waves that travel from a hypocenter through the Earth's core, reflect from the free surface and travel back through the core to a recording station on the surface. Here we report the observations of hitherto unobserved near-podal P'P' waves (at epicentral distance < 10{sup o}) and very prominent precursors preceding the main energy by as much as 60 s. We interpret these precursors as a back-scattered energy from previously undocumented horizontally connected small-scale heterogeneity in the upper mantle beneath the oceans in a zone between 150 and 220 km depth beneath the Earth's surface. From these observations, we identify a frequency dependence of attenuation quality factor Q in the lithosphere through forward modeling of the observed amplitude spectra of the main and back-scattered P'P' waves. In addition, we did not find that travel times corresponding to very polar paths through the centermost inner core with respect to the rotation axis of Earth are anomalously advanced, which argues for isotropic or at best --weakly-anisotropic center of Earth in the direction parallel with the rotation axis. More systematic sampling near Earth's center and characterization of anisotropy in Earth's center will be a subject of future research efforts.