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Metal organic framework materials (MOFs) were developed and tested in support of the U.S. Department of Energy Office of Nuclear Energy, Fuel Cycle Technology Separations and Waste Forms Campaign. Specifically, materials are being developed for the removal of xenon (Xe) and krypton (Kr) from gaseous products of nuclear fuel reprocessing unit operations. Two metal organic framework structures were investigated in greater detail to demonstrate the removal efficiency and capacity of MOF materials for krypton recovery. Our two bed breakthrough measurements on NiDOBDC and FMOFCu indicate these materials can capture and separate parts per million levels of Xe and Kr from air. The removal efficiency and adsorption capacity for Kr on these two MOFs were further increased upon removal of Xe upfront.

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The most advanced methods for reliable and accurate computation of the electronic structure of molecular and nano systems are the coupled-cluster techniques. These high-accuracy methods help us to understand, for example, how biological enzymes operate and contribute to the design of new organic explosives. The ACES III software provides a modern, high-performance implementation of these methods optimized for high performance parallel computer systems, ranging from small clusters typical in individual research groups, through larger clusters available in campus and regional computer centers, all the way to high-end petascale systems at national labs, including exploiting GPUs if available. This project enhanced the ACESIII software package and used it to study interesting scientific problems.

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In this report, we present an analytical evaluation of the potential of occupant-regulated distributed environmental control systems (DECS) to enhance individual occupant thermal comfort in an office building with no increase, and possibly even a decrease in annual energy consumption. To this end we developed and applied several analytical models that allowed us to optimize comfort and energy consumption in partitioned office buildings equipped with either conventional central HVAC systems or occupant-regulated DECS. Our approach involved the following interrelated components: 1. Development of a simplified lumped-parameter thermal circuit model to compute the annual energy consumption. This was necessitated by the need to perform tens of thousands of optimization calculations involving different US climatic regions, and different occupant thermal preferences of a population of ~50 office occupants. Yearly transient simulations using TRNSYS, a time-dependent building energy modeling program, were run to determine the robustness of the simplified approach against time-dependent simulations. The simplified model predicts yearly energy consumption within approximately 0.6% of an equivalent transient simulation. Simulations of building energy usage were run for a wide variety of climatic regions and control scenarios, including traditional “one-size-fits-all” (OSFA) control; providing a uniform temperature to the entire building, and occupant-selected “have-it-your-way” (HIYW) control …

We investigate tunable plasmon resonant cavity arrays in paired parallel nanowire waveguides. Resonances are observed when the waveguide length is an odd multiple of quarter plasmon wavelengths, consistent with boundary conditions of node and antinode at the ends. Two nanowire waveguides satisfy the dispersion relation of a planar metal-dielectric-metal waveguide of equivalent width equal to the square field average weighted gap. Confinement factors over 103 are possible due to plasmon focusing in the inter-wire space.

We present a detailed description of the Voronoi Tessellation (VT) cluster finder algorithm in 2+1 dimensions, which improves on past implementations of this technique. The need for cluster finder algorithms able to produce reliable cluster catalogs up to redshift 1 or beyond and down to 10{sup 13.5} solar masses is paramount especially in light of upcoming surveys aiming at cosmological constraints from galaxy cluster number counts. We build the VT in photometric redshift shells and use the two-point correlation function of the galaxies in the field to both determine the density threshold for detection of cluster candidates and to establish their significance. This allows us to detect clusters in a self-consistent way without any assumptions about their astrophysical properties. We apply the VT to mock catalogs which extend to redshift 1.4 reproducing the ?CDM cosmology and the clustering properties observed in the Sloan Digital Sky Survey data. An objective estimate of the cluster selection function in terms of the completeness and purity as a function of mass and redshift is as important as having a reliable cluster finder. We measure these quantities by matching the VT cluster catalog with the mock truth table. We show that the VT can produce …

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As part of the effort to increase the number of ions per bunch in RHIC, a new scheme for RF capture of EBIS ions in Booster at injection has been developed. The scheme was proposed by M. Blaskiewicz and J.M. Brennan. It employs a barrier bucket to hold a half turn of beam in place during capture into two adjacent harmonic 4 buckets. After acceleration, this allows for 8 transfers of 2 bunches from Booster into 16 buckets on the AGS injection porch. During the Fall of 2011 the necessary hardware was developed and implemented by the RF and Controls groups. The scheme is presently being commissioned by K.L. Zeno with Au32+ ions from EBIS. In this note we carry out simulations of the RF capture. These are meant to serve as benchmarks for what can be achieved in practice. They also allow for an estimate of the longitudinal emittance of the bunches on the AGS injection porch.

This Letter presents non-linear gyrokinetic simulations of microtearing mode turbulence. The simulations include collisional and electromagnetic effects and use experimental parameters from a high beta discharge in the National Spherical Torus Experiment (NSTX). The predicted electron thermal transport is comparable to that given by experimental analysis, and it is dominated by the electromagnetic contribution of electrons free streaming along the resulting stochastic magnetic field line trajectories. Experimental values of flow shear can significantly reduce the predicted transport.

The ATF2 facility at KEK is a proving ground for linear collider technology with a well instrumented extracted beam line and Final Focus (FF). The primary ATF2 goal is to demonstrate the extreme beam demagnification and spot stability needed for a linear collider FF. But the ATF2 FF uses water cooled magnets and the ILC baseline has a superconducting (SC) FF. We plan to upgrade ATF2 and replace some of the warm FF magnets with SC FF magnets. The ATF2 SC magnets, like the ILC FF, will made via direct wind construction. ATF2 coil winding is in progress at BNL and warm magnetic measurements indicate we have achieved good field quality. Studies indicate that having ATF2 FF magnets with larger aperture and better field quality should allow reducing the ATF2 FF beta function for study of focusing regimes relevant to CLIC. The ATF2 magnet cryostat will have laser view ports for directly monitoring cold mass movement. We plan to make stability measurements at BNL and KEK to relate ATF2 FF magnet performance to that of a full length ILC QD0 R and D FF prototype under construction at BNL.

We describe the data analysis procedures for an emerging interferometric technique for measuring motion across a two-dimensional image at a moment in time, i.e. a snapshot 2d-VISAR. Velocity interferometers (VISAR) measuring target motion to high precision have been an important diagnostic in shockwave physics for many years Until recently, this diagnostic has been limited to measuring motion at points or lines across a target. We introduce an emerging interferometric technique for measuring motion across a two-dimensional image, which could be called a snapshot 2d-VISAR. If a sufficiently fast movie camera technology existed, it could be placed behind a traditional VISAR optical system and record a 2d image vs time. But since that technology is not yet available, we use a CCD detector to record a single 2d image, with the pulsed nature of the illumination providing the time resolution. Consequently, since we are using pulsed illumination having a coherence length shorter than the VISAR interferometer delay ({approx}0.1 ns), we must use the white light velocimetry configuration to produce fringes with significant visibility. In this scheme, two interferometers (illuminating, detecting) having nearly identical delays are used in series, with one before the target and one after. This produces fringes with at …

This Project?s third year of implementation in 2007-2008, the final year, as designated by Elizabeth City State University (ECSU), in cooperation with the National Association of Mathematicians (NAM) Inc., in an effort to promote research and research training programs in computational science ? scientific visualization (CSSV). A major goal of the Project was to attract the energetic and productive faculty, graduate and upper division undergraduate students of diverse ethnicities to a program that investigates science and computational science issues of long-term interest to the Department of Energy (DoE) and the nation. The breadth and depth of computational science?scientific visualization and the magnitude of resources available are enormous for permitting a variety of research activities. ECSU?s Computational Science-Science Visualization Center will serve as a conduit for directing users to these enormous resources.

Cadmium Zinc Telluride (CdZnTe or CZT) is a very attractive material for room-temperature semiconductor detectors because of its wide band-gap and high atomic number. Despite these advantages, CZT still presents some material limitations and poor hole mobility. In the past decade most of the developing CZT detectors focused on designing different electrode configurations, mainly to minimize the deleterious effect due to the poor hole mobility. A few different electrode geometries were designed and fabricated, such as pixelated anodes and Frisch-grid detectors developed at Brookhaven National Lab (BNL). However, crystal defects in CZT materials still limit the yield of detector-grade crystals, and, in general, dominate the detector's performance. In the past few years, our group's research extended to characterizing the CZT materials at the micro-scale, and to correlating crystal defects with the detector's performance. We built a set of unique tools for this purpose, including infrared (IR) transmission microscopy, X-ray micro-scale mapping using synchrotron light source, X-ray transmission- and reflection-topography, current deep level transient spectroscopy (I-DLTS), and photoluminescence measurements. Our most recent work on CZT detectors was directed towards detailing various crystal defects, studying the internal electrical field, and delineating the effects of thermal annealing on improving the material properties. In …

Thick-shell CdSe/nCdS (n {ge} 10) nanocrystals were recently reported that show remarkably suppressed fluorescence intermittency or 'blinking' at the single-particle level as well as slow rates of Auger decay. Unfortunately, whereas CdSe/nCdS nanocrystal synthesis is well-developed up to n {le} 6 CdS monolayers (MLs), reproducible syntheses for n {ge} 10 MLs are less understood. Known procedures sometimes result in homogeneous CdS nucleation instead of heterogeneous, epitaxial CdS nucleation on CdSe, leading to broad and multimodal particle size distributions. Critically, obtained core/shell sizes are often below those desired. This article describes synthetic conditions specific to thick-shell growth (n {ge} 10 and n {ge} 20 MLs) on both small (sub2 nm) and large (>4.5 nm) CdSe cores. We find added secondary amine and low concentration of CdSe cores and molecular precursors give desired core/shell sizes. Amine-induced, partial etching of CdSe cores results in apparent shell-thicknesses slightly beyond those desired, especially for very-thick shells (n {ge} 20 MLs). Thermal ripening and fast precursor injection lead to undesired homogeneous CdS nucleation and incomplete shell growth. Core/shells derived from small CdSe (1.9 nm) have longer PL lifetimes and more pronounced blinking at single-particle level compared with those derived from large CdSe (4.7 nm). We expect …

The generation of multigroup cross sections lies at the heart of the very high temperature reactor (VHTR) core design, whether the prismatic (block) or pebble-bed type. The design process, generally performed in three steps, is quite involved and its execution is crucial to proper reactor physics analyses. The primary purpose of this project is to develop the CENTRM cross-section processing module of the SCALE code package for application to prismatic or pebble-bed core designs. The team will include a detailed outline of the entire processing procedure for application of CENTRM in a final report complete with demonstration. In addition, they will conduct a thorough verification of the CENTRM code, which has yet to be performed. The tasks for this project are to: Thoroughly test the panel algorithm for neutron slowing down; Develop the panel algorithm for multi-materials; Establish a multigroup convergence 1D transport acceleration algorithm in the panel formalism; Verify CENTRM in 1D plane geometry; Create and test the corresponding transport/panel algorithm in spherical and cylindrical geometries; and, Apply the verified CENTRM code to current VHTR core design configurations for an infinite lattice, including assessing effectiveness of Dancoff corrections to simulate TRISO particle heterogeneity.