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Electronic structure and spectroscopy of nucleic acid bases: Ionization energies, ionization-induced structural changes, and photoelectron spectra

Description: We report high-level ab initio calculations and single-photon ionization mass spectrometry study of ionization of adenine (A), thymine (T), cytosine (C) and guanine (G). For thymine and adenine, only the lowest-energy tautomers were considered, whereas for cytosine and guanine we characterized five lowest-energy tautomeric forms. The first adiabatic and several vertical ionization energies were computed using equation-of-motion coupled-cluster method for ionization potentials with single and double substitutions. Equilibrium structures of the cationic ground states were characterized by DFT with the {omega}B97X-D functional. The ionization-induced geometry changes of the bases are consistent with the shapes of the corresponding molecular orbitals. For the lowest-energy tautomers, the magnitude of the structural relaxation decreases in the following series G > C > A > T, the respective relaxation energies being 0.41, 0.32, 0.25 and 0.20 eV. The computed adiabatic ionization energies (8.13, 8.89, 8.51-8.67 and 7.75-7.87 eV for A,T,C and G, respectively) agree well with the onsets of the photoionization efficiency (PIE) curves (8.20 {+-} 0.05, 8.95 {+-} 0.05, 8.60 {+-} 0.05 and 7.75 {+-} 0.05 eV). Vibrational progressions for the S{sub 0}-D{sub 0} vibronic bands computed within double-harmonic approximation with Duschinsky rotations are compared with previously reported experimental photoelectron spectra.
Date: August 2, 2010
Creator: Bravaya, Ksenia B.; Kostko, Oleg; Dolgikh, Stanislav; Landau, Arie; Ahmed, Musahid & Krylov, Anna I.
Partner: UNT Libraries Government Documents Department

Comparison and validation of HEU and LEU modeling results to HEU experimental benchmark data for the Massachusetts Institute of Technology MITR reactor.

Description: The Massachusetts Institute of Technology Reactor (MITR-II) is a research reactor in Cambridge, Massachusetts designed primarily for experiments using neutron beam and in-core irradiation facilities. It delivers a neutron flux comparable to current LWR power reactors in a compact 6 MW core using Highly Enriched Uranium (HEU) fuel. In the framework of its non-proliferation policies, the international community presently aims to minimize the amount of nuclear material available that could be used for nuclear weapons. In this geopolitical context, most research and test reactors both domestic and international have started a program of conversion to the use of Low Enriched Uranium (LEU) fuel. A new type of LEU fuel based on an alloy of uranium and molybdenum (UMo) is expected to allow the conversion of U.S. domestic high performance reactors like the MITR-II reactor. Towards this goal, comparisons of MCNP5 Monte Carlo neutronic modeling results for HEU and LEU cores have been performed. Validation of the model has been based upon comparison to HEU experimental benchmark data for the MITR-II. The objective of this work was to demonstrate a model which could represent the experimental HEU data, and therefore could provide a basis to demonstrate LEU core performance. This report presents an overview of MITR-II model geometry and material definitions which have been verified, and updated as required during the course of validation to represent the specifications of the MITR-II reactor. Results of calculations are presented for comparisons to historical HEU start-up data from 1975-1976, and to other experimental benchmark data available for the MITR-II Reactor through 2009. This report also presents results of steady state neutronic analysis of an all-fresh LEU fueled core. Where possible, HEU and LEU calculations were performed for conditions equivalent to HEU experiments, which serves as a starting point for safety analyses for conversion of ...
Date: March 2, 2011
Creator: Newton, T. H.; Wilson, E. H; Bergeron, A.; Horelik, N.; Stevens, J. (Nuclear Engineering Division) & Lab.), (MIT Nuclear Reactor
Partner: UNT Libraries Government Documents Department

Fault Geomechanics and Carbon Dioxide Leakage Applied to Geological Storage: FY07 Quarterly and Summary Reports

Description: Safe and permanent storage of carbon dioxide in geologic reservoirs is critical to geologic sequestration. The objective of this study is to quantify the conditions under which a general (simulated) fault network and a specific (field case) fault network will fail and leak carbon dioxide out of a reservoir. Faults present a potential fast-path for CO{sub 2} leakage from reservoirs to the surface. They also represent potential induced seismicity hazards. It is important to have improved quantitative understandings of the processes that trigger activity on faults and the risks they present. Fortunately, the conditions under which leakage along faults is induced can be predicted and quantified given the fault geometry, reservoir pressure, an in-situ stress tensor. We proposed to expand the current capabilities of fault threshold characterization and apply that capability to a site where is CO{sub 2} injection is active or planned. Specifically, we proposed to use a combination of discrete/explicit and continuum/implicit codes to provide constrain the conditions of fault failure. After minor enhancements of LLNL's existing codes (e.g., LDEC), we would create a 3D synthetic model of a common configuration (e.g., a faulted dome). During these steps, we will identify a field site where the necessary information is available and where the operators are willing to share the necessary information. We would then execute an analysis specific to the field case. The primary products by quarter are: 1Q--Identification of likely field case; 2Q--Functioning prototype fault model; 3Q--Execution of fault-slip/migration calculation for synthetic case; and 4Q--Begin simulation of fault-slip/migration calculation for field system. It is worth noting that due to the continuing resolution, we did not receive any funds until 3Q, and did not receive >65% of the support until 4Q. That said, we were still able to meet all of our milestones for FY07 on time and ...
Date: November 2, 2007
Creator: Friedmann, S. J. & Morris, J.
Partner: UNT Libraries Government Documents Department

DEVELOPMENT OF A COMPACT RADIOGRAPHY ACCELERATOR USING DIELECTRIC WALL ACCELERATOR TECHNOLOGY

Description: We are developing an inexpensive compact accelerator system primarily intended for pulsed radiography. Design characteristics are an 8 MeV endpoint energy, 2 kA beam current, a cell gradient of approximately 3 MV/m (for an overall accelerator length is 2-3 m), and <$1/Volt capital costs. Such designs have been made possible with the development of high specific energy dielectrics (>10J/cm{sup 3}), specialized transmission line designs and multi-gap laser triggered low jitter (<1 ns) gas switches. In this geometry, the pulse forming lines, switches, and insulator/beam pipe are fully integrated within each cell to form a compact, stand-alone, stackable unit. We detail our research and modeling to date, recent high voltage test results, and the integration concept of the cells into a radiographic system.
Date: June 2, 2005
Creator: Sampayan, S; Caporaso, G; Chen, Y; Hawkins, S; Holmes, C; Krogh, M et al.
Partner: UNT Libraries Government Documents Department

Neutron spectrometry - An essential tool for diagnosing implosions at the National Ignition Facility

Description: DT neutron yield (Y{sub n}), ion temperature (T{sub i}) and down-scatter ratio (dsr) determined from measured neutron spectra are essential metrics for diagnosing the performance of Inertial Confinement Fusion (ICF) implosions at the National Ignition Facility (NIF). A suite of neutron-Time-Of-Flight (nTOF) spectrometers and a Magnetic Recoil Spectrometer (MRS) have been implemented in different locations around the NIF target chamber, providing good implosion coverage and the redundancy required for reliable measurements of Yn, Ti and dsr. From the measured dsr value, an areal density ({rho}R) is determined from the relationship {rho}R{sub tot} (g/cm{sup 2}) = (20.4 {+-} 0.6) x dsr{sub 10-12 MeV}. The proportionality constant is determined considering implosion geometry, neutron attenuation and energy range used for the dsr measurement. To ensure high accuracy in the measurements, a series of commissioning experiments using exploding pushers have been used for in situ calibration. The spectrometers are now performing to the required accuracy, as indicated by the good agreement between the different measurements over several commissioning shots. In addition, recent data obtained with the MRS and nTOFs indicate that the implosion performance of cryogenically layered DT implosions, characterized by the experimental Ignition Threshold Factor (ITFx) which is a function of dsr (or fuel {rho}R) and Y{sub n}, has improved almost two orders of magnitude since the first shot in September, 2010.
Date: May 2, 2012
Creator: Mackinnon, A J; Johnson, M G; Frenje, J A; Casey, D T; Li, C K; Seguin, F H et al.
Partner: UNT Libraries Government Documents Department

Nonuniformity for rotated beam illumination in directly driven heavy-ion fusion

Description: A key issue in heavy-ion beam inertial confinement fusion is target interaction, especially implosion symmetry. In this paper the 2D beam irradiation nonuniformity on the surface of a spherical target is studied. This is a first step to studies of 3D dynamical effects on target implosion. So far non-rotated beams have been studied. Because normal incidence may increase Rayleigh-Taylor instabilities, it has been suggested to rotate beams (to increase average uniformity) and hit the target tangentially. The level of beam irradiation uniformity, beam spill and normal incidence is calculated in this paper. In Mathematica the rotated beams are modeled as an annular integrated Gaussian beam. To simplify the chamber geometry, the illumination scheme is not a 4{pi} system, but the beams are arranged on few polar rings around the target. The position of the beam spot rings is efficiently optimized using the analytical model. The number of rings and beams, rotation radii and widths are studied to optimize uniformity and spilled intensity. The results demonstrate that for a 60-beam system on four rings Peak-To-Valley nonuniformities of under 0.5% are possible.
Date: January 2, 2009
Creator: Runge, J. & Logan, B.G.
Partner: UNT Libraries Government Documents Department

INITIAL EVALUATION OF A PULSED WHITE SPECTRUM NEUTRON GENERATOR FOR EXPLOSIVE DETECTION

Description: Successful explosive material detection in luggage and similar sized containers is acritical issue in securing the safety of all airline passengers. Tensor Technology Inc. has recently developed a methodology that will detect explosive compounds with pulsed fast neutron transmission spectroscopy. In this scheme, tritium beams will be used to generate neutrons with a broad energy spectrum as governed by the T(t,2n)4He fission reaction that produces 0-9 MeV neutrons. Lawrence Berkeley National Laboratory (LBNL), in collaboration with Tensor Technology Inc., has designedand fabricated a pulsed white-spectrum neutron source for this application. The specifications of the neutron source are demanding and stringent due to the requirements of high yield and fast pulsing neutron emission, and sealed tube, tritium operation. In a unique co-axial geometry, the ion source uses ten parallel rf induction antennas to externally couple power into a toroidal discharge chamber. There are 20 ion beam extraction slits and 3 concentric electrode rings to shape and accelerate the ion beam into a titanium cone target. Fast neutron pulses are created by using a set ofparallel-plate deflectors switching between +-1500 volts and deflecting the ion beams across a narrow slit. The generator is expected to achieve 5 ns neutron pulses at tritium ion beam energies between 80 - 120 kV. First experiments demonstrated ion source operation and successful beam pulsing.
Date: June 2, 2008
Creator: King, Michael J.; Miller, Gill T.; Reijonen, Jani; Ji, Qing; Andresen, Nord; Gicquel,, Frederic et al.
Partner: UNT Libraries Government Documents Department

High-Resolution CFD Simulation of Airflow and Tracer Dispersion in New York City

Description: In 2004, a research project--the New York City Urban Dispersion Program (NYC UDP)--was launched by the Department of Homeland Security with the goal to improve the permanent network of wind stations in and around New York City and to enhance the city's emergency response capabilities. Encompassing both field studies and computer modeling, one of the program's objectives is to improve and validate urban dispersion models using the data collected from field studies and to transfer the improved capabilities to NYC emergency agencies. The first two field studies were conducted in March and August 2005 respectively and an additional study is planned for the summer of 2006. Concurrently model simulations, using simple to sophisticated computational fluid dynamics (CFD) models, have been performed to aid the planning of field studies and also to evaluate the performance of such models. Airflow and tracer dispersion in urban areas such as NYC are extremely complicated. Some of the contributing factors are complex geometry, variable terrain, coupling between local and larger scale flows, deep canyon mixing and updrafts/downdrafts caused by large buildings, street channeling and upstream transport, roof features, and heating effects, etc. Sponsored by the U.S. Department of Energy (DOE) and Department of Homeland Security (DHS), we have developed a CFD model, FEM3MP, to address some of the above complexities. Our model is based on solving the three-dimensional, time-dependent, incompressible Navier-Stokes equations with appropriate physics for modeling airflow and dispersion in the urban environment. Also utilized in the model are finite-element discretization for effective treatment of complex geometries and a semi-implicit projection method for efficient time-integration. A description of the model can be found in Gresho and Chan (1998), Chan and Stevens (2000). Predictions from our model are continuously being verified against data from field studies, such as URBAN 2000 and the Joint URBAN 2003 ...
Date: November 2, 2005
Creator: Leach, M J; Chan, S T & Lundquist, J K
Partner: UNT Libraries Government Documents Department

Commercial Spent Nuclear Fuel Waste Package Misload Analysis

Description: The purpose of this calculation is to estimate the probability of misloading a commercial spent nuclear fuel waste package with a fuel assembly(s) that has a reactivity (i.e., enrichment and/or burnup) outside the waste package design. The waste package designs are based on the expected commercial spent nuclear fuel assemblies and previous analyses (Macheret, P. 2001, Section 4.1 and Table 1). For this calculation, a misloaded waste package is defined as a waste package that has a fuel assembly(s) loaded into it with an enrichment and/or burnup outside the waste package design. An example of this type of misload is a fuel assembly designated for the 21-PWR Control Rod waste package being incorrectly loaded into a 21-PWR Absorber Plate waste package. This constitutes a misloaded 21-PWR Absorber Plate waste package, because the reactivity (i.e., enrichment and/or burnup) of a 21-PWR Control Rod waste package fuel assembly is outside the design of a 21-PWR Absorber Plate waste package. These types of misloads (i.e., fuel assembly with enrichment and/or burnup outside waste package design) are the only types that are evaluated in this calculation. This calculation utilizes information from ''Frequency of SNF Misload for Uncanistered Fuel Waste Package'' (CRWMS M&O 1998) as the starting point. The scope of this calculation is limited to the information available. The information is based on the whole population of fuel assemblies and the whole population of waste packages, because there is no information about the arrival of the waste stream at this time. The scope of this calculation deviates from that specified in ''Technical Work Plan for: Risk and Criticality Department'' (BSC 2002a, Section 2.1.30) in that only waste package misload is evaluated. The remaining issues identified (i.e., flooding and geometry reconfiguration) will be addressed elsewhere. The intended use of the calculation is to provide information ...
Date: October 2, 2003
Creator: Knudson, J.K.
Partner: UNT Libraries Government Documents Department

Wake Fields in the Super B Factory Interaction Region

Description: The geometry of storage ring collider interaction regions present an impedance to beam fields resulting in the generation of additional electromagnetic fields (higher order modes or wake fields) which affect the beam energy and trajectory. These affects are computed for the Super B interaction region by evaluating longitudinal loss factors and averaged transverse kicks for short range wake fields. Results indicate at least a factor of 2 lower wake field power generation in comparison with the interaction region geometry of the PEP-II B-factory collider. Wake field reduction is a consderation in the Super B design. Transverse kicks are consistent with an attractive potential from the crotch nearest the beam trajectory. The longitudinal loss factor scales as the -2.5 power of the bunch length. A factor of 60 loss factor reduction is possible with crotch geometry based on an intersecting tubes model.
Date: June 2, 2011
Creator: Weathersby, Stephen; /SLAC; Novokhatski, Alexander & /SLAC
Partner: UNT Libraries Government Documents Department

Reflection Mode Imaging with High Resolution X-rayMicroscopy

Description: We report on the first demonstration of imaging microstructures with soft x-ray microscopy operating in reflection geometry. X-ray microscopy in reflection mode combines the high resolution available with x-ray optics, the ability to image thick samples, and to directly image surfaces and interfaces. Future experiments with this geometry will include tuning the incident angle to obtain depth resolution. In combination with XMCD as magnetic contrast mechanism this mode will allow studies of deep buried magnetic interfaces.
Date: April 2, 2005
Creator: Denbeaux, Greg; Fischer, Peter; Salmassi, Farhad; Dunn, Kathleen & Evertsen, James
Partner: UNT Libraries Government Documents Department

Spin-Orbit Effects in Spin-Resolved L2,3 Core Level Photoemission of 3d Ferromagnetic Thin Films

Description: We present spin-resolved 2p core level photoemission for the 3d transition metal films of Fe and Co grown on Cu(100). We observe clear spin asymmetry in the main 2p core level photoemission peaks of Fe and Co films consistent with trends in the bulk magnetic moments. The spin polarization can be strongly enhanced, by variation of the experimental geometry, when the photoemission is undertaken with circularly polarized light, indicating that spin-orbit interaction can have a profound in spin polarized photoemission. Further spin polarized photoemission studies using variable circularly polarized light at high photon energies, high flux are indicated, underscoring the value of synchrotron measurements at facilities with increased beam stability.
Date: October 2, 2007
Creator: Komesu, T; Waddill, G D; Yu, S W; Butterfield, M & Tobin, J G
Partner: UNT Libraries Government Documents Department

Reaction Selectivity in Heterogeneous Catalysis

Description: The understanding of selectivity in heterogeneous catalysis is of paramount importance to our society today. In this review we outline the current state of the art in research on selectivity in heterogeneous catalysis. Current in-situ surface science techniques have revealed several important features of catalytic selectivity. Sum frequency generation vibrational spectroscopy has shown us the importance of understanding the reaction intermediates and mechanism of a heterogeneous reaction, and can readily yield information as to the effect of temperature, pressure, catalyst geometry, surface promoters, and catalyst composition on the reaction mechanism. DFT calculations are quickly approaching the ability to assist in the interpretation of observed surface spectra, thereby making surface spectroscopy an even more powerful tool. HP-STM has revealed three vitally important parameters in heterogeneous selectivity: adsorbate mobility, catalyst mobility, and selective site-blocking. The development of size controlled nanoparticles from 0.8 to 10 nm, of controlled shape, and of controlled bimetallic composition has revealed several important variables for catalytic selectivity. Lastly, DFT calculations may be paving the way to guiding the composition choice for multi-metallic heterogeneous catalysis for the intelligent design of catalysts incorporating the many factors of selectivity we have learned.
Date: February 2, 2009
Creator: Somorjai, Gabor A. & Kliewer, Christopher J.
Partner: UNT Libraries Government Documents Department

Normal and Pathological NCAT Image and PhantomData Based onPhysiologically Realistic Left Ventricle Finite-Element Models

Description: The 4D NURBS-based Cardiac-Torso (NCAT) phantom, whichprovides a realistic model of the normal human anatomy and cardiac andrespiratory motions, is used in medical imaging research to evaluate andimprove imaging devices and techniques, especially dynamic cardiacapplications. One limitation of the phantom is that it lacks the abilityto accurately simulate altered functions of the heart that result fromcardiac pathologies such as coronary artery disease (CAD). The goal ofthis work was to enhance the 4D NCAT phantom by incorporating aphysiologically based, finite-element (FE) mechanical model of the leftventricle (LV) to simulate both normal and abnormal cardiac motions. Thegeometry of the FE mechanical model was based on gated high-resolutionx-ray multi-slice computed tomography (MSCT) data of a healthy malesubject. The myocardial wall was represented as transversely isotropichyperelastic material, with the fiber angle varying from -90 degrees atthe epicardial surface, through 0 degreesat the mid-wall, to 90 degreesat the endocardial surface. A time varying elastance model was used tosimulate fiber contraction, and physiological intraventricular systolicpressure-time curves were applied to simulate the cardiac motion over theentire cardiac cycle. To demonstrate the ability of the FE mechanicalmodel to accurately simulate the normal cardiac motion as well abnormalmotions indicative of CAD, a normal case and two pathologic cases weresimulated and analyzed. In the first pathologic model, a subendocardialanterior ischemic region was defined. A second model was created with atransmural ischemic region defined in the same location. The FE baseddeformations were incorporated into the 4D NCAT cardiac model through thecontrol points that define the cardiac structures in the phantom whichwere set to move according to the predictions of the mechanical model. Asimulation study was performed using the FE-NCAT combination toinvestigate how the differences in contractile function between thesubendocardial and transmural infarcts manifest themselves in myocardialSPECT images. The normal FE model produced strain distributions that wereconsistent with those reported in the ...
Date: August 2, 2006
Creator: Veress, Alexander I.; Segars, W. Paul; Weiss, Jeffrey A.; Tsui,Benjamin M.W. & Gullberg, Grant T.
Partner: UNT Libraries Government Documents Department

Microwave radar detection of gas pipeline leaks.

Description: We are developing a microwave radar sensing and imaging system to detect and locate gas leaks in natural gas pipelines. The underlying detection principle is radar backscattering from the index-of-refraction inhomogeneities introduced by the dispersion of methane in air. An essential first step in the development effort is modeling to estimate the radar cross section. This paper describes the modeling results and the experimental efforts underway to validate the model. For the case of leaks from small holes in a pressurized gas pipeline, we modeled the gas dynamics of the leak jet to determine the plume geometry and the variation of methane concentration in air as a function of distance from the leak source. From the static and dynamic changes in the index of refraction in the turbulent plume, the radar backscatter cross sections were calculated. The results show that the radar cross sections of the leak plumes should be detectable by special-purpose radars.
Date: October 2, 2002
Creator: Gopalsami, N.; Kanareykin, D. B.; Asanov, V. D; Bakhtiari, S. & Raptis, A. C.
Partner: UNT Libraries Government Documents Department

Computational Benchmark for Estimation of Reactivity Margin from Fission Products and Minor Actinides in PWR Burnup Credit

Description: This report proposes and documents a computational benchmark problem for the estimation of the additional reactivity margin available in spent nuclear fuel (SNF) from fission products and minor actinides in a burnup-credit storage/transport environment, relative to SNF compositions containing only the major actinides. The benchmark problem/configuration is a generic burnup credit cask designed to hold 32 pressurized water reactor (PWR) assemblies. The purpose of this computational benchmark is to provide a reference configuration for the estimation of the additional reactivity margin, which is encouraged in the U.S. Nuclear Regulatory Commission (NRC) guidance for partial burnup credit (ISG8), and document reference estimations of the additional reactivity margin as a function of initial enrichment, burnup, and cooling time. Consequently, the geometry and material specifications are provided in sufficient detail to enable independent evaluations. Estimates of additional reactivity margin for this reference configuration may be compared to those of similar burnup-credit casks to provide an indication of the validity of design-specific estimates of fission-product margin. The reference solutions were generated with the SAS2H-depletion and CSAS25-criticality sequences of the SCALE 4.4a package. Although the SAS2H and CSAS25 sequences have been extensively validated elsewhere, the reference solutions are not directly or indirectly based on experimental results. Consequently, this computational benchmark cannot be used to satisfy the ANS 8.1 requirements for validation of calculational methods and is not intended to be used to establish biases for burnup credit analyses.
Date: August 2, 2001
Creator: Wagner, J. C.
Partner: UNT Libraries Government Documents Department

Truck Roll Stability Data Collection and Analysis

Description: The principal objective of this project was to collect and analyze vehicle and highway data that are relevant to the problem of truck rollover crashes, and in particular to the subset of rollover crashes that are caused by the driver error of entering a curve at a speed too great to allow safe completion of the turn. The data are of two sorts--vehicle dynamic performance data, and highway geometry data as revealed by vehicle behavior in normal driving. Vehicle dynamic performance data are relevant because the roll stability of a tractor trailer depends both on inherent physical characteristics of the vehicle and on the weight and distribution of the particular cargo that is being carried. Highway geometric data are relevant because the set of crashes of primary interest to this study are caused by lateral acceleration demand in a curve that exceeds the instantaneous roll stability of the vehicle. An analysis of data quality requires an evaluation of the equipment used to collect the data because the reliability and accuracy of both the equipment and the data could profoundly affect the safety of the driver and other highway users. Therefore, a concomitant objective was an evaluation of the performance of the set of data-collection equipment on the truck and trailer. The objective concerning evaluation of the equipment was accomplished, but the results were not entirely positive. Significant engineering apparently remains to be done before a reliable system can be fielded. Problems were identified with the trailer to tractor fiber optic connector used for this test. In an over-the-road environment, the communication between the trailer instrumentation and the tractor must be dependable. In addition, the computer in the truck must be able to withstand the rigors of the road. The major objective--data collection and analysis--was also accomplished. Using data collected by ...
Date: July 2, 2001
Creator: Stevens, S. S.; Chin, S. M.; Hake, K. A.; Hwang, H. L.; Rollow, J. P. & Truett, L. F.
Partner: UNT Libraries Government Documents Department

A high-resolution large-acceptance analyzer for X-ray fluorescence and Raman spectroscopy

Description: A newly designed multi-crystal X-ray spectrometer and its applications in the fields of X-ray fluorescence and X-ray Raman spectroscopy are described. The instrument is based on 8 spherically curved Si crystals, each with a 3.5 inch diameter form bent to a radius of 86 cm. The crystals are individually aligned in the Rowland geometry capturing a total solid angle of 0.07 sr. The array is arranged in a way that energy scans can be performed by moving the whole instrument, rather than scanning each crystal by itself. At angles close to back scattering the energy resolution is between 0.3 and 1 eV depending on the beam dimensions at the sample. The instrument is mainly designed for X-ray absorption and fluorescence spectroscopy of transition metals in dilute systems such as metalloproteins. First results of the Mn K{beta} (3p -> 1s) emission in photosystem II are shown. An independent application of the instrument is the technique of X-ray Raman spectroscopy which can address problems similar to those in traditional soft X-ray absorption spectroscopies, and initial results are presented.
Date: August 2, 2001
Creator: Bergmann, Uwe & Cramer, Stephen P.
Partner: UNT Libraries Government Documents Department

Tank 5 Model for Sludge Removal Analysis

Description: Computational fluid dynamics methods have been used to develop and provide slurry pump operational guidance for sludge heel removal in Tank 5. Flow patterns calculated by the model were used to evaluate the performance of various combinations of operating pumps and their orientation under steady-state indexed and transient oscillation modes. A model used for previous analyses has been updated to add the valve housing distribution piping and pipe clusters of the cooling coil supply system near pump no. 8 to the previous tank Type-I model. In addition, the updated model included twelve concrete support columns. This model would provide a more accurate assessment of sludge removal capabilities. The model focused on removal of the sludge heel located near the wall of Tank 5 using the two new slurry pumps. The models and calculations were based on prototypic tank geometry and expected normal operating conditions as defined by Tank Closure Project Engineering. Computational fluid dynamics models of Tank 5 with different operating conditions were developed using the FLUENT (trademark) code. The modeling results were used to assess the efficiency of sludge suspension and removal operations in the 75-ft tank. The models employed a three-dimensional approach, a two-equation turbulence model, and an approximate representation of flow obstructions. The calculated local velocity was used as a measure of sludge removal and mixing capability. For the simulations, modeling calculations were performed with indexed pump orientations until an optimum flow pattern near the potential location of the sludge heel was established for sludge removal. The calculated results demonstrated that the existing slurry pumps running at 3801 gpm flowrate per nozzle could remove the sludge from the tank with a 101 in liquid level, based on a historical minimum sludge suspension velocity of 2.27 ft/sec. The only exception is the region within maximum 4.5 ft distance ...
Date: September 2, 2004
Creator: LEE, SI
Partner: UNT Libraries Government Documents Department

EOSN - A new TOUGH2 module for simulating transport of noble gases in the subsurface

Description: Noble gases widely exist in nature, and except for radon, they are stable. Modern techniques can detect noble gases to relatively low concentrations and with great precision. These factors suggest that noble gases can be useful tracers for subsurface characterization. Their applications, however, require an appropriate transport model for data analyses. A new fluid property module, EOSN, was developed for TOUGH2 to simulate transport of noble gases in the subsurface. Currently any of five different noble gases (except radon) as well as CO{sub 2} can be selected, two at a time. For the two selected gas components, the Crovetto et al. (1982) model is used to calculate the Henry's law coefficients; and the Reid et al. (1987) correlation is used to calculate the gas phase diffusivities. Like most other sister modules, TOUGH2/EOSN can simulate nonisothermal multiphase flow and fully coupled transport in fractured porous media. Potential applications of the new module include, but are not limited to: (a) study of different reservoir processes such as recharge, boiling, condensation, and fracture-matrix fluid exchange; (b) characterization of reservoir geometry such as fracture spacing; and (c) analysis of CO{sub 2} sequestration.
Date: April 2, 2003
Creator: Shan, Chao & Pruess, Karsten
Partner: UNT Libraries Government Documents Department

Positron emission mammography imaging

Description: This paper examines current trends in Positron Emission Mammography (PEM) instrumentation and the performance tradeoffs inherent in them. The most common geometry is a pair of parallel planes of detector modules. They subtend a larger solid angle around the breast than conventional PET cameras, and so have both higher efficiency and lower cost. Extensions to this geometry include encircling the breast, measuring the depth of interaction (DOI), and dual-modality imaging (PEM and x-ray mammography, as well as PEM and x-ray guided biopsy). The ultimate utility of PEM may not be decided by instrument performance, but by biological and medical factors, such as the patient to patient variation in radiotracer uptake or the as yet undetermined role of PEM in breast cancer diagnosis and treatment.
Date: October 2, 2003
Creator: Moses, William W.
Partner: UNT Libraries Government Documents Department

Adapting Dry Cask Storage for Aging at a Geologic Repository

Description: A Spent Nuclear Fuel (SNF) Aging System is a crucial part of operations at the proposed Yucca Mountain repository in the United States. Incoming commercial SNF that does not meet thermal limits for emplacement will be aged on outdoor pads. U.S. Department of Energy SNF will also be managed using the Aging System. Proposed site-specific designs for the Aging System are closely based upon designs for existing dry cask storage (DCS) systems. This paper evaluates the applicability of existing DCS systems for use in the SNF Aging System at Yucca Mountain. The most important difference between existing DCS facilities and the Yucca Mountain facility is the required capacity. Existing DCS facilities typically have less than 50 casks. The current design for the aging pad at Yucca Mountain calls for a capacity of over 2,000 casks (20,000 MTHM) [1]. This unprecedented number of casks poses some unique problems. The response of DCS systems to off-normal and accident conditions needs to be re-evaluated for multiple storage casks. Dose calculations become more complicated, since doses from multiple or very long arrays of casks can dramatically increase the total boundary dose. For occupational doses, the geometry of the cask arrays and the order of loading casks must be carefully considered in order to meet ALARA goals during cask retrieval. Due to the large area of the aging pad, skyshine must also be included when calculating public and worker doses. The expected length of aging will also necessitate some design adjustments. Under 10 CFR 72.236, DCS systems are initially certified for a period of 20 years [2]. Although the Yucca Mountain facility is not intended to be a storage facility under 10 CFR 72, the operational life of the SNF Aging System is 50 years [1]. Any cask system selected for use in aging will ...
Date: August 2, 2005
Creator: Sanders, C. & Kimball, D.
Partner: UNT Libraries Government Documents Department

Evaluation of Leak Seal Additives - Cooling Water Pipe in Nuclear Wastes

Description: Pre-deployment and degradation testing of commercial leak seal products were performed to evaluate the potential for remote, short-term repair of leaks in waste storage tank cooling coils. A liquid glass metallic product was identified for extensive testing after initial screening of four candidates. Testing was performed with manufactured holes and slits in an immersed pipe operated at nominal coil pressure (approximately 50 psig). The maximum leak sizes that sealed under simulated field conditions were a slit, 0.016 times 0.291 in. (leak rate, 1.34 gpm) and a 0.046 inch diameter hole (leak rate, 0.63 gpm). Degradation of seals and of the constituent fiber samples was studied for radiation and for immersion in water and simulated waste. Seals withstood doses up 1.66E7 R, equivalent to 2 years in a nuclear waste tank. A seal functioned for 50 days when immersed in simulated waste at 75-80 C, low-pressure cooling water at 27-35 C, and several salt/desalt cycles. A small leak occurred at 23 days, but self-healed. The limited test results provided confidence that small leaks in the evaporator cooling coils could be repaired. Visual sighting of the leaks in situ was unsuccessful, so geometry and locations were unknown. A simple deployment system was designed to introduce the sealant to the coil assemblies. The coils have successfully operated for three years with only one reapplication necessary.
Date: November 2, 2004
Creator: JENKINS, CHARLES
Partner: UNT Libraries Government Documents Department