We compare force fields (FF's) that have been used in molecular dynamic (MD) simulations of silica in order to assess their applicability for use in simulating IR-laser damage mitigation. Although pairwise FF?s obtained by fitting quantum mechanical calculations such as the BKS and CHIK potentials have been shown to reproduce many of the properties of silica including the stability of silica polymorphs and the densification of the liquid, we show that melting temperatures and fictive temperatures are much too high. Softer empirical force fields give liquid and glass properties at experimental temperatures but may not predict all properties important to laser mitigation experiments.

As part of our past research and development work, we have created and developed the LISE++ simulation code [Tar04, Tar08]. The LISE++ package was significantly extended with the addition of a Monte Carlo option that includes an option for calculating ion trajectories using a Taylor-series expansion up to fifth order, and implementation of the MOTER Monte Carlo code [Kow87] for ray tracing of the ions into the suite of LISE++ codes. The MOTER code was rewritten from FORTRAN into C++ and transported to the MS-Windows operating system. Extensive work went into the creation of a user-friendly interface for the code. An example of the graphical user interface created for the MOTER code is shown in the left panel of Figure 1 and the results of a typical calculation for the trajectories of particles that pass through the A1900 fragment separator are shown in the right panel. The MOTER code is presently included as part of the LISE++ package for downloading without restriction by the worldwide community. The LISE++ was extensively developed and generalized to apply to any projectile fragment separator during the early phase of this grant. In addition to the inclusion of the MOTER code, other important additions to …

The reaction of Cp'2CeH (Cp' = 1,2,4-(Me3C)3C5H2 ) with MeOSiMe3 gives Cp'2CeOMe and HSiMe3 and the reaction of the metallacycle, Cp'[(Me3C)2C5H2C(Me) 2CH2]Ce, with MeOSiMe3 yields Cp'2CeOCH2SiMe3, formed from hypothetical Cp'2CeCH2OSiMe3 by a [1, 2] shift also known as a silyl-Wittig rearrangement. Although both cerium products are alkoxides, they are formed by different pathways. DFT calculations on the reaction of the model metallocene, Cp2CeH, and MeOSiMe3 show that the lowest energy pathway is a H for OMe exchange at Ce that occurs by way of a sigma-bond metathesis transition state as SiMe3 exchanges partners. The formation of Cp2CeOCH2SiMe3 occurs by way of a low activation barrier [1, 2]shift of the SiMe3 group in Cp2CeCH2OSiMe3. Calculations on a model metallacycle, Cp[C5H4C(Me)2CH2]Ce, show that the metallacycle favors CH bond activation over sigma-bond metathesis involving the transfer of the SiMe3 group in good agreement with experiment. The sigma-bond metathesis involving the transfer of SiMe3 and the [1, 2]shift of SiMe3 reactions have in common a pentacoordinate silicon at the transition states. A molecular orbital analysis illustrates the connection between these two Si-O bond cleavage reactions and traces the reason why they occur for a silyl but not for an alkyl group to the difference …

We discuss the calculation of open heavy flavor cross sections at RHIC and describe how the semileptonic decays of charm and bottom quarks can be separated.

INDEPENDENT VERIFICATION SURVEY REPORT FOR THE OPERABLE UNIT-1 LANDFILL TRENCHES, MIAMISBURG CLOSURE PROJECT, MIAMISBURG, OHIO DCN: 0468-SR-03-0

This report presents the nonintrusive characterization measurement results for the 618-10 Burial Ground and provides a general assessment of the estimated dose, isotopic concentrations, and bounding transuranic radionuclide inventories for the 618-10 vertical pipe units and trenches, based on interpretation of data from a system of in situ radiological multi-detector probes.

Pacific Northwest National Laboratory (PNNL) has been conducting research for the United States Department of Energy, Energy Efficiency Renewable Energy, Biomass Program to investigate the feasibility of producing mixed alcohols from biomass-derived synthesis gas (syngas). This research has involved the screening of potential catalysts, and optimization of the more promising ones, using laboratory scale reactors. During 2009, the main goal of the testing program focused on optimizing selected supported catalysts containing rhodium (Rh) and manganese (Mn). Optimization involved examining different total concentrations and atomic ratios of Rh and Mn as well as that of the more promising promoters (Ir and Li) identified in the earlier screening studies. Evaluation of catalyst performance focused on attaining improvements with respect to the space-time-yield and converted carbon selectivity to C2+ oxygenates, with additional consideration given to the fraction of the oxygenates that were C2+ alcohols.

Energy is an important cost factor in the U.S iron and steel industry. Energy efficiency improvement is an important way to reduce these costs and to increase predictable earnings, especially in times of high energy price volatility. There are a variety of opportunities available at individual plants in the U.S. iron and steel industry to reduce energy consumption in a cost-effective manner. This Energy Guide discusses energy efficiency practices and energy-efficient technologies that can be implemented at the component, process, facility, and organizational levels. A discussion of the structure, production trends, energy consumption, and greenhouse gas emissions of the iron and steel industry is provided along with a description of the major process technologies used within the industry. Next, a wide variety of energy efficiency measures are described. Many measure descriptions include expected savings in energy and energy-related costs, based on case study data from real-world applications in the steel and related industries worldwide. Typical measure payback periods and references to further information in the technical literature are also provided, when available. The information in this Energy Guide is intended to help energy and plant managers in the U.S. iron and steel industry reduce energy consumption and greenhouse gas emissions …

In magnetic thin films, a magnetic vortex is a state in which the magnetization vector curls around the center of a confined structure. A vortex state in a thin film disk, for example, is a topological object characterized by the vortex polarity and the winding number. In ferromagnetic (FM) disks, these parameters govern many fundamental properties of the vortex such as its gyroscopic rotation, polarity reversal, core motion, and vortex pair excitation. However, in antiferromagnetic (AFM) disks, though there has been indirect evidence of the vortex state through observations of the induced FM-ordered spins in the AFM disk, they have never been observed directly in experiment. By fabricating single crystalline NiO/Fe/Ag(001) and CoO/Fe/Ag(001) disks and using X-ray Magnetic Linear Dichroism (XMLD), we show direct observation of the vortex state in an AFM disk of AFM/FM bilayer system. We observe that there are two types of AFM vortices, one of which has no analog in FM structures. Finally, we show that a frozen AFM vortex can bias a FM vortex at low temperature.

In the mature chorion, one of the membranes that exist during pregnancy between the developing fetus and mother, human placental cells form highly specialized tissues composed of mesenchyme and floating or anchoring villi. Using fluorescence in situ hybridization, we found that human invasive cytotrophoblasts isolated from anchoring villi or the uterine wall had gained individual chromosomes; however, chromosome losses were detected infrequently. With chromosomes gained in what appeared to be a chromosome-specific manner, more than half of the invasive cytotrophoblasts in normal pregnancies were found to be hyperdiploid. Interestingly, the rates of hyperdiploid cells depended not only on gestational age, but were strongly associated with the extraembryonic compartment at the fetal-maternal interface from which they were isolated. Since hyperdiploid cells showed drastically reduced DNA replication as measured by bromodeoxyuridine incorporation, we conclude that aneuploidy is a part of the normal process of placentation potentially limiting the proliferative capabilities of invasive cytotrophoblasts. Thus, under the special circumstances of human reproduction, somatic genomic variations may exert a beneficial, anti-neoplastic effect on the organism.

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Quarkonia can be a very useful tool for understanding the medium in which they are produced and pass through. However, their usefulness as a tool depends on how well certain aspects of their behavior in cold matter are understood.

This presentation summarizes U.S. Fuel Cell Electric Vehicle Demonstration Project 2010 Status Update.

This report summarizes the results of the data quality assessment that was performed on the analytical data generated in connection with the 2008/2009 surface water, sediment, and soil data collection; groundwater upwelling investigation sample collection; and fish tissue sample collection.

In this study, we performed a market trial of off-grid LED lighting products in Maai Mahiu, arural Kenyan town. Our goals were to assess consumer demand and consumer preferences with respect to off-grid lighting systems and to gain feedback from off-grid lighting users at the point of purchase and after they have used to products for some time.

Detailed construction data from the McGraw Hill Construction Database was used to develop construction weights by climate zones for use with DOE Benchmark Buildings and for the ASHRAE Standard 90.1-2010 development. These construction weights were applied to energy savings estimates from simulation of the benchmark buildings to establish weighted national energy savings.

The overall goal of this project was to develop Ni-Si alloys for use in vessels to contain hot, pressurized sulfuric acid. The application was to be in the decomposition loop of the thermochemical cycle for production of hydrogen.

Historically, the groundwater monitoring activities at the Department of Energy's Hanford Site in southeastern Washington State have been very "people intensive." Approximately 1500 wells are sampled each year by field personnel or "samplers." These individuals have been issued pre-printed forms showing information about the well(s) for a particular sampling evolution. This information is taken from 2 official electronic databases: the Hanford Well information System (HWIS) and the Hanford Environmental Information System (HEIS). The samplers used these hardcopy forms to document the groundwater samples and well water-levels. After recording the entries in the field, the samplers turned the forms in at the end of the day and other personnel posted the collected information onto a spreadsheet that was then printed and included in a log book. The log book was then used to make manual entries of the new information into the software application(s) for the HEIS and HWIS databases. A pilot project for automating this extremely tedious process was lauched in 2008. Initially, the automation was focused on water-level measurements. Now, the effort is being extended to automate the meta-data associated with collecting groundwater samples. The project allowed electronic forms produced in the field by samplers to be used in …

Substantial progress has been made toward understanding the fundamental physiology and genetics of wood decay fungi, microbes that are capable of degrading all major components of plant cell walls. Efficient utilization of lignocellulosic biomass has been hampered in part by limitations in our understanding of enzymatic mechanisms of plant cell wall degradation. This is particularly true of woody substrates where accessibility and high lignin content substantially complicate enzymatic 'deconstruction'. The interdisciplinary research has illuminated enzymatic mechanisms essential for the conversion of lignocellulosics to simple carbohydrates and other small molecular weight products. Progress was in large part dependent on substantial collaborations with the Department of Energy's Joint Genome Institute (JGI) in Walnut Creek and Los Alamos, as well as the Catholic University, Santiago, Chile, the Royal Institute of Technology, Stockholm, the University of Minnesota, St. Paul, and colleagues at the University of Wisconsin and the Forest Products Laboratory. Early accomplishments focused on the development of experimental tools (2, 7, 22, 24-26, 32) and characterization of individual genes and enzymes (1, 3-5, 8, 9, 11, 14, 15, 17, 18, 23, 27, 33). In 2004, the genome of the most intensively studied lignin-degrading fungus, Phanerochaete chrysosporium, was published (21). This milestone lead to …

The operators of electrical grids, sometimes referred to as Balancing Authorities (BA), typically make critical decisions on how to most reliably and economically balance electrical load and generation in time frames ranging from a few minutes to six hours ahead. At higher levels of wind power generation, there is an increasing need to improve the accuracy of 0- to 6-hour ahead wind power forecasts. Forecasts on this time scale have typically been strongly dependent on short-term trends indicated by the time series of power production and meteorological data from a wind farm. Additional input information is often available from the output of Numerical Weather Prediction (NWP) models and occasionally from off-site meteorological towers in the region surrounding the wind generation facility. A widely proposed approach to improve short-term forecasts is the deployment of off-site meteorological towers at locations upstream from the wind generation facility in order to sense approaching wind perturbations. While conceptually appealing, it turns out that, in practice, it is often very difficult to derive significant benefit in forecast performance from this approach. The difficulty is rooted in the fact that the type, scale, and amplitude of the processes controlling wind variability at a site change from day …

This presentation reports the findings of NREL's screen test to characterize the durability of poly (methyl methacrylate) lenses used in concentrated photovoltaics.

The objective of the project was to study both theoretically and experimentally the excitation, recombination and transport properties required for nanostructured solar cells to deliver energy conversion efficiencies well in excess of conventional limits. These objectives were met by concentrating on three key areas, namely, investigation of physical mechanisms present in nanostructured solar cells, characterization of loss mechanisms in nanostructured solar cells and determining the properties required of nanostructured solar cells in order to achieve high efficiency and the design implications.

In one of our earlier studies [Appl. Phys. Lett. 92, 022509 (2008)], we proposed a concept of robust information storage, recording and readout, which can be implementaed in nonvolatile magnetic random-access memories and is based on the energetically degenerated twofold ground states of vortex-core magnetizations. In the present study, we experimentally demonstrate reliable memory-bit selection and information recording in vortex-core cross-point architecture, specifically using a two-by-two vortex-state disk array. In order to efficiently switch a vortex core positioned at the intersection of crossed electrodes, two orthogonal addressing electrodes are selected, and then two Gaussian pulse currents of optimal pulse width and time delay are applied. Such tailored pulse-type rotating magnetic fields which occurs only at the selected intersection is prerequisite for a reliable memory-bit selection and low-power-consumption recording of information in the existing cross-point architecture.

A post-demolition modeling analysis is conducted that compares during-demolition atmospheric concentration monitoring results with modeling results based on the actual meteorological conditions during the demolition activities. The 224-U and 224-UA Buildings that were located in the U-Plant UO3 complex in the 200 West Area of the Hanford Site were demolished during the summer of 2010. These facilities converted uranyl nitrate hexahydrate (UNH), a product of Hanford’s Plutonium-Uranium Extraction (PUREX) Plant, into uranium trioxide (UO3). This report is an addendum to a pre-demolition emission analysis and air dispersion modeling effort that was conducted for proposed demolition activities for these structures.