Silica membranes were prepared using a novel technique of catalyzed-atomic layer deposition of silica within a mesoporous matrix. Pyridine was used to catalyze the silicon chloride attachment to the hydroxylated silica surface at room temperature. This half-reaction was followed by the hydration of the surface with water regenerating surface hydroxyls and completing one reaction cycle. The technique resulted in the self-limited pore size reduction of the mesoporous matrix to pore sizes near 1 nm. The self-limited reaction was presumed to be the exclusion of the large catalyst molecule from the pore entrance. In addition to pore size reduction, viscous flow defects were repaired without significantly reducing overall porosity of the membrane. In addition, we investigated the ability of amine-functionalization to enhance the CO{sub 2} transport in silica membranes. Specifically, we examined three synthesis techniques for functionalizing silica membranes with amino groups that resulted in different surface chemistries of the silica membranes. These differences were correlated with changes in the CO{sub 2} facilitation characteristics. It was found that high loadings of amino groups where interaction with the silica surface was minimized promoted the highest CO{sub 2} transport.

The objective of the research was to perform a comprehensive computational analysis of the effects of material and process modeling approaches on performance of UltraLight Steel Auto Body (ULSAB) vehicle models. The research addressed numerous material related effects, impact conditions as well as analyzed the performance of the ULSAB vehicles in crashes against designs representing the current US vehicle fleet. This report is organized into three main sections. The first section describes the results of the computational analysis of ULSAB crash simulations that were performed using advanced material modeling techniques. The effects of strain-rate sensitivity on a high strength steel (HSS) intensive vehicle were analyzed. Frontal and frontal offset crash scenarios were used in a finite element parametric study of the ULSAB body structure. Comparisons are made between the crash results using the piece-wise-linear isotropic plasticity strain-rate dependent material model, and the isotropic plasticity material model based on quasi-static properties. The simulation results show the importance of advanced material modeling techniques for vehicle crash simulations due to strain-rate sensitivity and rapid hardening characteristics of advanced high strength steels. Material substitution was investigated for the main frontal crush structure using the material of similar yield stress a significantly different strain-rate and …

A 3-dimensional coal structural model for the Argonne Premium Coal Pocahontas No. 3 has been generated. The model was constructed based on the wealth of structural information available in the literature with the enhancement that the structural diversity within the structure was represented implicitly (for the first time) based on image analysis of HRTEM in combination with LDMS data. The complex and large structural model (>10,000 carbon atoms) will serve as a basis for examining the interaction of gases within this low volatile bituminous coal. Simulations are of interest to permit reasonable simulations of the host-guest interactions with regard to carbon dioxide sequestration within coal and methane displacement from coal. The molecular structure will also prove useful in examining other coal related behavior such as solvent swelling, liquefaction and other properties. Molecular models of CO{sub 2} have been evaluated with water to analyze which classical molecular force-field parameters are the most reasonable to predict the interactions of CO{sub 2} with water. The comparison of the molecular force field models was for a single CO{sub 2}-H{sub 2}O complex and was compared against first principles quantum mechanical calculations. The interaction energies and the electrostatic interaction distances were used as criteria in the …

This report is the second of a series of studies to evaluate research and development (R&D) projects funded by the Automotive Lightweighting Materials (ALM) Program of the Office of Advanced Automotive Technologies (OAAT) of the U.S. Department of Energy (DOE). The objectives of the program evaluation are to assess short-run outputs and long-run outcomes that may be attributable to the ALM R&D projects. The ALM program focuses on the development and validation of advanced technologies that significantly reduce automotive vehicle body and chassis weight without compromising other attributes such as safety, performance, recyclability, and cost. Funded projects range from fundamental materials science research to applied research in production environments. Collaborators on these projects include national laboratories, universities, and private sector firms, such as leading automobile manufacturers and their suppliers. Three ALM R&D projects were chosen for this evaluation: Design and Product Optimization for Cast Light Metals, Durability of Lightweight Composite Structures, and Rapid Tooling for Functional Prototyping of Metal Mold Processes. These projects were chosen because they have already been completed. The first project resulted in development of a comprehensive cast light metal property database, an automotive application design guide, computerized predictive models, process monitoring sensors, and quality assurance methods. …

The report presents the results of laboratory measurements performed on The Watt Stopper's LS-201 photosensor at the Lawrence Berkeley National Laboratory in January 2003. The purpose of these measurements was to characterize the spatial and spectral response function of the LS-201 photosensor. Sample results of the spectral response and spatial response are shown.

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Astronomical applications of adaptive optics at Lawrence Livermore National Laboratory (LLNL) has a history that extends from 1984. The program started with the Lick Observatory Adaptive Optics system and has progressed through the years to lever-larger telescopes: Keck, and now the proposed CELT (California Extremely Large Telescope) 30m telescope. LLNL AO continues to be at the forefront of AO development and science.

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Herein we compare three functional families for afterglow morphologies: the homogeneous afterglow with constant shock surface energy density, the structured afterglow for which the energy density decays as a power-law as a function of viewer angle, and the gaussian afterglow which has an exponential decay of energy density with viewer angle. We simulate observed lightcurves and polarization curves for each as seen from a variety of observer vantage points. We find that the homogeneous jet is likely inconsistent with observations and suggest that the future debate on the structure of afterglow jets will be between the other two candidates.

The short pulse x-ray sources will provide a major advance in dense matter studies important to understand implosion physics for ICF as a generator of warm dense matter or a probe of finite temperature dense matter. The interaction of such a high-energy photon pulse with the initially solid matter creates highly transient states of plasmas initially whose relaxation processes are of interest to the equation of states or spectral properties of these matter. For these plasmas, assumptions such as LTE population distributions or Maxwellian electron energy distributions should be tested by employing a method that does not make these assumption a priori. Our goal is to present a model that can be used to simulate the electron distributions, the ionization balance and the spectral output of transient systems generated in the future ICF experiments. We report on the progress in developing a non-LTE atomic population kinetics code integrated with Boltzmann equation solver to provide a self-consistent time-dependent solution of the level populations and the particle energy distributions.

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Thermodynamic states encountered during afterburning of explosion products gases in air were analyzed with the Cheetah code. Results are displayed in the form of Le Chatelier diagrams: the locus of states of specific internal energy versus temperature, for six different condensed explosives charges. Accuracy of the results was confirmed by comparing the fuel and products curves with the heats of detonation and combustion, and species composition as measured in bomb calorimeter experiments. Results were fit with analytic functions u = f ( T ) suitable for specifying the thermodynamic properties required for gas-dynamic models of afterburning in explosions.

The Commodity Credit Corporation (CCC) of the U.S. Department of Agriculture (USDA) has entered into an interagency agreement with the U.S. Department of Energy (DOE) under which Argonne National Laboratory provides technical assistance for hazardous waste site characterization and remediation for the CCC/USDA. Carbon tetrachloride is the contaminant of primary concern at sites in Kansas where former CCC/USDA grain storage facilities were located. Argonne applies its QuickSite(reg sign) Expedited Site Characterization (ESC) approach to these former facilities. The QuickSite environmental site characterization methodology is Argonne's proprietary implementation of the ESC process (ASTM 1998). Argonne has used this approach at several former CCC/USDA facilities in Kansas, including Agenda, Agra, Everest, and Frankfort. The Argonne ESC approach revolves around a multidisciplinary, team-oriented approach to problem solving. The basic features and steps of the QuickSite methodology are as follows: (1) A team of scientists with diverse expertise and strong field experience is required to make the process work. The Argonne team is composed of geologists, geochemists, geophysicists, hydrogeologists, chemists, biologists, engineers, computer scientists, health and safety personnel, and regulatory staff, as well as technical support staff. Most of the staff scientists are at the Ph.D. level; each has on average, more than 15 …

These proceedings contain papers prepared for the 25th Seismic Research Review -- Nuclear Explosion Monitoring: Building the Knowledge Base, held 23-25 September, 2003 in Tucson, Arizona. These papers represent the combined research related to ground-based nuclear explosion monitoring funded by the National Nuclear Security Administration (NNSA), Defense Threat Reduction Agency (DTRA), Air Force Research Laboratory (AFRL), US Army Space and Missile Defense Command, and other invited sponsors. The scientific objectives of the research are to improve the United States capability to detect, locate, and identify nuclear explosions. The purpose of the meeting is to provide the sponsoring agencies, as well as potential users, an opportunity to review research accomplished during the preceding year and to discuss areas of investigation for the coming year. For the researchers, it provides a forum for the exchange of scientific information toward achieving program goals, and an opportunity to discuss results and future plans. Paper topics include: seismic regionalization and calibration; detection and location of sources; wave propagation from source to receiver; the nature of seismic sources, including mining practices; hydroacoustic, infrasound, and radionuclide methods; on-site inspection; and data processing.

The Asian Technology Information Program (ATIP) conducted a seven-month Asian science and technology information program for the Office:of Energy Research (ER), U.S: Department of Energy (DOE.) The seven-month program consists of 1) monitoring, analyzing, and dissemiuating science and technology trends and developments associated with Asian high performance computing and communications (HPC), networking, and associated topics, 2) access to ATIP's annual series of Asian S&T reports for ER and HPC related personnel and, 3) supporting DOE and ER designated visits to Asia to study and assess Asian HPC.

High-pressure, high-temperature scanning tunneling microscopy (HPHTSTM) was used to study adsorbate structures and reactions on single crystal model catalytic systems. Studies of the automobile catalytic converter reaction [CO + NO {yields} 1/2 N{sub 2} + CO{sub 2}] on Rh(111) and ethylene hydrogenation [C{sub 2}H{sub 4} + H{sub 2} {yields} C{sub 2}H{sub 6}] on Rh(111) and Pt(111) elucidated information on adsorbate structures in equilibrium with high-pressure gas and the relationship of atomic and molecular mobility to chemistry. STM studies of NO on Rh(111) showed that adsorbed NO forms two high-pressure structures, with the phase transformation from the (2 x 2) structure to the (3 x 3) structure occurring at 0.03 Torr. The (3 x 3) structure only exists when the surface is in equilibrium with the gas phase. The heat of adsorption of this new structure was determined by measuring the pressures and temperatures at which both (2 x 2) and (3 x 3) structures coexisted. The energy barrier between the two structures was calculated by observing the time necessary for the phase transformation to take place. High-pressure STM studies of the coadsorption of CO and NO on Rh(111) showed that CO and NO form a mixed (2 x 2) structure …

The term ''Distributed energy resources'' or DER refers to a variety of compact, mostly self-contained power-generating technologies that can be combined with energy management and storage systems and used to improve the operation of the electricity distribution system, whether or not those technologies are connected to an electricity grid. Implementing DER can be as simple as installing a small electric generator to provide backup power at an electricity consumer's site. Or it can be a more complex system, highly integrated with the electricity grid and consisting of electricity generation, energy storage, and power management systems. DER devices provide opportunities for greater local control of electricity delivery and consumption. They also enable more efficient utilization of waste heat in combined cooling, heating and power (CHP) applications--boosting efficiency and lowering emissions. CHP systems can provide electricity, heat and hot water for industrial processes, space heating and cooling, refrigeration, and humidity control to improve indoor air quality. DER technologies are playing an increasingly important role in the nation's energy portfolio. They can be used to meet base load power, peaking power, backup power, remote power, power quality, as well as cooling and heating needs. DER systems, ranging in size and capacity from a …

This comprehensive topical report discusses the key findings in the development of an advanced blower for HVAC applications. The benefits of rearward inclined blades over that of traditional forward inclined blades is well documented, and several prototype wheels are demonstrated in various housings. A comparison of retrofitted blowers to that of three typical units from the industry is presented. The design and modification of the blower housing is addressed and the impact of size limitations on static efficiency is discussed. The roadmap to rearward-inclined wheel technology insertion is presented and typical static efficiency gains are documented.

Cloud parameterizations in large-scale models often try to predict the amount of sub-grid scale variability in cloud properties to address the significant non-linear effects of radiation and precipitation. Statistical cloud schemes provide an attractive framework to self-consistently predict the variability in radiation and microphysics but require accurate predictions of the width and asymmetry of the distribution of cloud properties. Data from the Atmospheric Radiation Measurement (ARM) program are used to assess the variability in boundary layer cloud properties for a well- mixed stratocumulus observed at the Oklahoma ARM site during the March 2000 Intensive Observing Period. Cloud boundaries, liquid water content, and liquid water path are retrieved from the millimeter wavelength cloud radar and the microwave radiometer. Balloon soundings, aircraft data, and satellite observations provide complementary views on the horizontal cloud inhomogeneity. It is shown that the width of the liquid water path probability distribution function is consistent with a model in which horizontal fluctuations in liquid water content are vertically coherent throughout the depth of the cloud. Variability in cloud base is overestimated by this model, however; perhaps because an additional assumption that the variance of total water is constant with altitude throughout the depth of the boundary layer …

Rafinesque's big-eared bat (Corynorhinus rafinesquii), an insectivorous mammal indigenous to the southern United States, has long been referred to as one of the least known bats in North America. Although there has been a moderate increase in the number of peer-reviewed articles published on this species in the past 6 years, the basic ecology and status of Rafinesque's big-eared bat remains largely obscure. Prior to 1996, when the United States Fish and Wildlife Service (USFWS) discontinued the list of Candidate Species, Rafinesque's big-eared bat was listed as a Federal Category 2 Candidate species. Currently, Rafinesque's big-eared bat is recognized as a ''species of special concern'' across most of its range but receives no legal protection. Nonetheless, the USFWS and numerous state agencies remain concerned about this species. Further biological research and field study are needed to resolve the conservation status of this taxona. In response to the paucity of information regarding the status and distribution of Rafinesque's big-eared bat, statewide survey of highway bridges used as roost sites was conducted.

Molecular dynamics (MD) simulations were carried out on the DNA oligonucleotide GGGAACAACTAG:CTAGTTGTTCCC in its native form and with guanine in the central G19:C6 base pair replaced by 8-oxoguanine (8oxoG). A box of explicit water molecules was used for solvation and Na+ counterions were added to neutralize the system. The direction and magnitude of global bending were assessed by a technique used previously to analyze simulations of DNA containing a thymine dimer. The presence of 8oxoG did not greatly affect the magnitude of DNA bending; however, bending into the major groove was significantly more probable when 8oxoG replaced G19. Crystal structures of glycosylases bound to damaged-DNA substrates consistently show a sharp bend into the major groove at the damage site. We conclude that changes in bending dynamics that assist the formation of this kink are a part of the mechanism by which glycosylases of the base excision repair pathway recognize the presence of 8oxoG in DNA.

Successful development of metallic filters with high temperature oxidation/corrosion resistance for fly ash capture is a key to enabling advanced coal combustion and power generation technologies. Compared to ceramic filters, metallic filters can offer increased resistance to impact and thermal fatigue, greatly improving filter reliability. A beneficial metallic filter structure, composed of a thin-wall (0.5mm) tube with uniform porosity (about 30%), is being developed using a unique spherical powder processing and partial sintering approach, combined with porous sheet rolling and resistance welding. Alloy choices based on modified superalloys, e.g., Ni-16Cr-4.5Al-3Fe (wt.%), are being tested in porous and bulk samples for oxide (typically alumina) scale stability in simulated oxidizing/sulfidizing atmospheres found in PFBC and IGCC systems at temperatures up to 850 C. Recent ''hanging o-ring'' exposure tests in actual combustion systems at a collaborating DOE site (EERC) have been initiated to study the combined corrosive effects from particulate deposits and hot exhaust gases. New studies are exploring the correlation between sintered microstructure, tensile strength, and permeability of porous sheet samples.

This paper presents information and data relative to recent advances in the development at Oak Ridge National Laboratory of porous inorganic membranes for high-temperature hydrogen separation. The Inorganic Membrane Technology Laboratory, which was formerly an organizational element of Bechtel Jacobs Company, LLC, was formally transferred to Oak Ridge National Laboratory on August 1, 2002, as a result of agreements reached between Bechtel Jacobs Company, the management and integration contractor at the East Tennessee Technology Park (formerly the Oak Ridge Gaseous Diffusion Plant or Oak Ridge K-25 Site); UT-Battelle, the management and operating contractor of Oak Ridge National Laboratory; and the U.S. Department of Energy (DOE) Oak Ridge Operations Office. Research emphasis during the last year has been directed toward the development of high-permeance (high-flux) and high-separation-factor metal-supported membranes. Performance data for these membranes are presented and are compared with performance data for membranes previously produced under this program and for membranes produced by other researchers. New insights into diffusion mechanisms are included in the discussion. Fifteen products, many of which are the results of research sponsored by the DOE Fossil Energy Advanced Research Materials Program, have been declared unclassified and have been approved for commercial production.

The purpose of this scientific analysis is to document the results and interpretations of field experiments that have been conducted to test and validate conceptual flow and radionuclide transport models in the saturated zone (SZ) near Yucca Mountain. The test interpretations provide estimates of flow and transport parameters that are used in the development of parameter distributions for Total System Performance Assessment (TSPA) calculations. These parameter distributions are documented in the revisions to the SZ flow model report (BSC 2003 [ 162649]), the SZ transport model report (BSC 2003 [ 162419]), the SZ colloid transport report (BSC 2003 [162729]), and the SZ transport model abstraction report (BSC 2003 [1648701]). Specifically, this scientific analysis report provides the following information that contributes to the assessment of the capability of the SZ to serve as a barrier for waste isolation for the Yucca Mountain repository system: (1) The bases for selection of conceptual flow and transport models in the saturated volcanics and the saturated alluvium located near Yucca Mountain. (2) Results and interpretations of hydraulic and tracer tests conducted in saturated fractured volcanics at the C-wells complex near Yucca Mountain. The test interpretations include estimates of hydraulic conductivities, anisotropy in hydraulic conductivity, storativities, …