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Modeling pollutant penetration across building envelopes

Description: As air infiltrates through unintentional openings in building envelopes, pollutants may interact with adjacent surfaces. Such interactions can alter human exposure to air pollutants of outdoor origin. We present modeling explorations of the proportion of particles and reactive gases (e.g., ozone) that penetrate building envelopes as air enters through cracks and wall cavities. Calculations were performed for idealized rectangular cracks, assuming regular geometry, smooth inner crack surface and steady airflow. Particles of 0.1-1.0 {micro}m diameter are predicted to have the highest penetration efficiency, nearly unity for crack heights of 0.25 mm or larger, assuming a pressure difference of 4 Pa or greater and a flow path length of 3 cm or less. Supermicron and ultrafine particles are significantly removed by means of gravitational settling and Brownian diffusion, respectively. In addition to crack geometry, ozone penetration depends on its reactivity with crack surfaces, as parameterized by the reaction probability. For reaction probabilities less than {approx}10{sup -5}, penetration is complete for cracks heights greater than 1 mm. However, penetration through mm scale cracks is small if the reaction probability is {approx}10{sup -4} or greater. For wall cavities, fiberglass insulation is an efficient particle filter, but particles would penetrate efficiently through uninsulated wall cavities or through insulated cavities with significant airflow bypass. The ozone reaction probability on fiberglass fibers was measured to be 10{sup -7} for fibers previously exposed to high ozone levels and 6 x 10{sup -6} for unexposed fibers. Over this range, ozone penetration through fiberglass insulation would vary from >90% to {approx}10-40%. Thus, under many conditions penetration is high; however, there are realistic circumstances in which building envelopes can provide substantial pollutant removal. Not enough is yet known about the detailed nature of pollutant penetration leakage paths to reliably predict infiltration into real buildings.
Date: April 1, 2001
Creator: Liu, De-Ling & Nazaroff, William W.
Partner: UNT Libraries Government Documents Department

Simulating Complex Window Systems using BSDF Data

Description: Nowadays, virtual models are commonly used to evaluate the performance of conventional window systems. Complex fenestration systems can be difficult to simulate accurately not only because of their geometry but also because of their optical properties that scatter light in an unpredictable manner. Bi-directional Scattering Distribution Functions (BSDF) have recently been developed based on a mixture of measurements and modelling to characterize the optics of such systems. This paper describes the workflow needed to create then use these BSDF datasets in the Radiance lighting simulation software. Limited comparisons are made between visualizations produced using the standard ray-tracing method, the BSDF method, and that taken in a full-scale outdoor mockup.
Date: June 22, 2009
Creator: Konstantoglou, Maria; Jonsson, Jacob & Lee, Eleanor
Partner: UNT Libraries Government Documents Department


Description: Jefferson Laboratory (JLab) is currently developing a new 500kV DC electron gun for future use with the FEL. The design consists of two inverted ceramics which support a central cathode electrode. This layout allows for a load-lock system to be located behind the gun chamber. The electrostatic geometry of the gun has been designed to minimize surface electric field gradients and also to provide some transverse focusing to the electron beam during transit between the cathode and anode. This paper discusses the electrode design philosophy and presents the results of electrostatic simulations. The electric field information obtained through modeling was used with particle tracking codes to predict the effects on the electron beam.
Date: May 1, 2010
Creator: P. Evtushenko ,F.E. Hannon, C. Hernandez-Garcia
Partner: UNT Libraries Government Documents Department

Design and Development of Superconducting Parallel-Bar Deflecting/Crabbing Cavities

Description: The superconducting parallel-bar cavity is a deflecting/crabbing cavity with attractive properties that is being considered for a number of applications. We present the designs of a 499 MHz deflecting cavity developed for the Jefferson Lab 12 GeV Upgrade and a 400 MHz crabbing cavity for the LHC High Luminosity Upgrade. Prototypes of these two cavities are now under development and fabrication.
Date: July 1, 2012
Creator: Payagalage Subashini Uddi De Silva, Jean Delayen
Partner: UNT Libraries Government Documents Department

Optimizing SRF Gun Cavity Profiles in a Genetic Algorithm Framework

Description: Automation of DC photoinjector designs using a genetic algorithm (GA) based optimization is an accepted practice in accelerator physics. Allowing the gun cavity field profile shape to be varied can extend the utility of this optimization methodology to superconducting and normal conducting radio frequency (SRF/RF) gun based injectors. Finding optimal field and cavity geometry configurations can provide guidance for cavity design choices and verify existing designs. We have considered two approaches for varying the electric field profile. The first is to determine the optimal field profile shape that should be used independent of the cavity geometry, and the other is to vary the geometry of the gun cavity structure to produce an optimal field profile. The first method can provide a theoretical optimal and can illuminate where possible gains can be made in field shaping. The second method can produce more realistically achievable designs that can be compared to existing designs. In this paper, we discuss the design and implementation for these two methods for generating field profiles for SRF/RF guns in a GA based injector optimization scheme and provide preliminary results.
Date: September 1, 2009
Creator: Alicia Hofler, Pavel Evtushenko, Frank Marhauser
Partner: UNT Libraries Government Documents Department


Description: Nonlinear effects from insertion devices are potentially a limiting factor for the electron beam quality of modern ring-based light sources, i.e., the on and off-dynamical aperture, leading to reduced injection efficiency and beam lifetime. These effects can be modelled by e.g. kick maps ({approx}1/{gamma}{sup 2}) and controlled by e.g. first-order thin or thick magnetic kicks introduced by 'magic fingers,' 'L-shims,' or 'current strips'. However, due to physical or technological constraints, these corrections are typically only partial. Therefore, a precise model is needed to correctly minimize the residual nonlinear effects for the entire system. We outline a systematic method for integrated design and rapid prototyping based on evaluation of the 3D magnetic field and control of the local trajectory with RADIA, and particle tracking with Tracy-3 for validation. The optimal geometry for the compensating magnetic fields is determined from the results of these simulations using a combination of linear algebra and genetic optimization.
Date: May 20, 2012
Creator: J., Bengtsson; Chubar, O.; Kitegi, C. & Tanabe, T.
Partner: UNT Libraries Government Documents Department

Plasma Treatment of Niobium SRF Cavity Surfaces

Description: Plasma based surface modification provides an excellent opportunity to eliminate non- superconductive pollutants in the penetration depth region of the SRF cavity surface and to remove mechanically damaged surface layer improving surface roughness. We have demonstrated on flat samples that plasma etching in Ar / Cl2 of bulk Nb is a viable alternative surface preparation technique to BCP and EP methods, with comparable etching rates. The geometry of SRF cavities made of bulk Nb defines the use of asymmetric RF discharge configuration for plasma etching. In a specially designed single cell cavity with sample holders, discharge parameters are combined with etched surface diagnostics to obtain optimum combination of etching rates, roughness and homogeneity in a variety of discharge types, conditions, and sequences. The optimized experimental conditions will ultimately be applied to single cell SRF cavities.
Date: May 1, 2010
Creator: J. Upadhyay, M. Raskovic, L. Vuskovic, S. Popovic, A.-M. Valente-Feliciano, L. Phillips
Partner: UNT Libraries Government Documents Department

Characteristics and fabrication of a 499 MHz superconducting deflecting cavity for the Jefferson Lab 12 geV Upgrade

Description: A 499 MHz parallel bar superconducting deflecting cavity has been designed and optimized for a possible implementation at the Jefferson Lab. Previously the mechanical analysis, mainly stress, was performed. Since then pressure sensitivity was studied further and the cavity parts were fabricated. The prototype cavity is not completed due to the renovation at Jefferson Lab which resulted in the temporary shutdown of the electron beam welding facility. This paper will present the analysis results and facts encountered during fabrication. The unique geometry of the cavity and its required mechanical strength present interesting manufacturing challenges.
Date: July 1, 2012
Creator: HyeKyoung Park, S.U. De Silva, J.R. Delayen
Partner: UNT Libraries Government Documents Department

Benchmark of Different Electromagnetic Codes for the High Frequency Calculation

Description: In this paper, we present benchmarking results for highclass 3D electromagnetic (EM) codes in designing RF cavities today. These codes include Omega3P [1], VORPAL [2], CST Microwave Studio [3], Ansoft HFSS [4], and ANSYS [5]. Two spherical cavities are selected as the benchmark models. We have compared not only the accuracy of resonant frequencies, but also that of surface EM fields, which are critical for superconducting RF cavities. By removing degenerated modes, we calculate all the resonant modes up to 10 GHz with similar mesh densities, so that the geometry approximation and field interpolation error related to the wavelength can be observed.
Date: May 1, 2009
Creator: Kai Tian, Haipeng Wang, Frank Marhauser, Guangfeng Cheng, Chuandong Zhou
Partner: UNT Libraries Government Documents Department


Description: Recirculating Linear Accelerators (RLA) are an efficient way of accelerating short-lived muons to the multi-GeV energies required for Neutrino Factories and TeV energies required for Muon Colliders. In this paper we present a design of a two-pass RLA return arc based on linear combined function magnets, in which both charge muons with momenta different by a factor of two are transported through the same string of magnets. The arc is composed of 60{sup o}-bending symmetric super cells allowing for a simple arc geometry closing. By adjusting the dipole and quadrupole components of the combined-function magnets, each super cell is designed to be achromatic and to have zero initial and final periodic orbit offsets for both muon momenta. Such a design provides a greater compactness than, for instance, an FFAG lattice with its regular alternating bends and is expected to possess a large dynamic aperture characteristic of linear-field lattices.
Date: September 1, 2011
Creator: Morozov, Vasiliy; Rogacz, Alex; Roblin, Yves & Beard, Kevin
Partner: UNT Libraries Government Documents Department

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

The Influence of Linker Geometry on Uranyl Complexation by Rigidly-Linked Bis(3-hydroxy-N-methyl-pyridin-2-one)

Description: A series of bis(3-hydroxy-N-methyl-pyridin-2-one) ligands was synthesized, and their respective uranyl complexes were characterized by single crystal X-ray diffraction analyses. These structures were inspected for high-energy conformations and evaluated using a series of metrics to measure co-planarity of chelating moieties with each other and the uranyl coordination plane, as well as to measure coordinative crowding about the uranyl dication. Both very short (ethyl, 3,4-thiophene and o-phenylene) and very long ({alpha},{alpha}{prime}-m-xylene and 1,8-fluorene) linkers provide optimal ligand geometries about the uranyl cation, resulting in planar, unstrained molecular arrangements. The planarity of the rigid linkers also suggests there is a degree of pre-organization for a planar coordination mode that is ideal for uranyl-selective ligand design. Comparison of intramolecular N{sub amide}-O{sub phenolate} distances and {sup 1}H NMR chemical shifts of amide protons supports earlier results that short linkers provide the optimal geometry for intramolecular hydrogen bonding.
Date: April 22, 2010
Creator: Szigethy, Geza & Raymond, Kenneth
Partner: UNT Libraries Government Documents Department

The Influence of the Linker Geometry in Bis(3-hydroxy-N-methyl-pyridin-2-one) Ligands on Solution-Phase Uranyl Affinity

Description: Seven water-soluble, tetradentate bis(3-hydroxy-N-methyl-pyridin-2-one) (bis-Me-3,2-HOPO) ligands were synthesized that vary only in linker geometry and rigidity. Solution phase thermodynamic measurements were conducted between pH 1.6 and pH 9.0 to determine the effects of these variations on proton and uranyl cation affinity. Proton affinity decreases by introduction of the solubilizing triethylene glycol group as compared to un-substituted reference ligands. Uranyl affinity was found to follow no discernable trends with incremental geometric modification. The butyl-linked 4Li-Me-3,2-HOPO ligand exhibited the highest uranyl affinity, consistent with prior in vivo decorporation results. Of the rigidly-linked ligands, the o-phenylene linker imparted the best uranyl affinity to the bis-Me-3,2-HOPO ligand platform.
Date: August 12, 2010
Creator: Szigethy, Geza & Raymond, Kenneth
Partner: UNT Libraries Government Documents Department

Lensless x-ray imaging in reflection geometry

Description: Lensless X-ray imaging techniques such as coherent diffraction imaging and ptychography, and Fourier transform holography can provide time-resolved, diffraction-limited images. Nearly all examples of these techniques have focused on transmission geometry, restricting the samples and reciprocal spaces that can be investigated. We report a lensless X-ray technique developed for imaging in Bragg and small-angle scattering geometries, which may also find application in transmission geometries. We demonstrate this by imaging a nanofabricated pseudorandom binary structure in small-angle reflection geometry. The technique can be used with extended objects, places no restriction on sample size, and requires no additional sample masking. The realization of X-ray lensless imaging in reflection geometry opens up the possibility of single-shot imaging of surfaces in thin films, buried interfaces in magnetic multilayers, organic photovoltaic and field-effect transistor devices, or Bragg planes in a single crystal.
Date: February 3, 2011
Creator: Roy, S.; Parks, D.H.; Seu, K.A.; Turner, J.J.; Chao, W.; Anderson, E.H. et al.
Partner: UNT Libraries Government Documents Department

Quantum geometry and gravitational entropy

Description: Most quantum states have wavefunctions that are widely spread over the accessible Hilbert space and hence do not have a good description in terms of a single classical geometry. In order to understand when geometric descriptions are possible, we exploit the AdS/CFT correspondence in the half-BPS sector of asymptotically AdS_5 x S5 universes. In this sector we devise a"coarse-grained metric operator" whose eigenstates are well described by a single spacetime topology and geometry. We show that such half-BPS universes have a non-vanishing entropy if and only if the metric is singular, and that the entropy arises from coarse-graining the geometry. Finally, we use our entropy formula to find the most entropic spacetimes with fixed asymptotic moments beyond the global charges.
Date: May 29, 2007
Creator: Simon, Joan; Balasubramanian, Vijay; Czech, Bart Iomiej; Larjo, Klaus; Marolf, Donald & Simon, Joan
Partner: UNT Libraries Government Documents Department

Geometric metastability, quivers and holography

Description: We use large N duality to study brane/anti-brane configurations on a class of Calabi-Yau manifolds. With only branes present, the Calabi-Yau manifolds in question give rise to N=2 ADE quiver theories deformed by superpotential terms. We show that the large N duality conjecture of hep-th/0610249 reproduces correctly the known qualitative features of the brane/anti-brane physics. In the supersymmetric case, the gauge theories have Seiberg dualities which are represented as flops in the geometry. Moreover, the holographic dual geometry encodes the whole RG flow of the gauge theory. In the non-supersymmetric case, the large N duality predicts that the brane/anti-brane theories also enjoy such dualities, and allows one to pick out the good description at a given energy scale.
Date: September 6, 2007
Creator: Aganagic, Mina; Aganagic, Mina; Beem, Christopher & Freivogel, Ben
Partner: UNT Libraries Government Documents Department

Geometric transitions and D-term SUSY breaking

Description: We propose a new way of using geometric transitions to study metastable vacua in string theory and certain confining gauge theories. The gauge theories in question are N=2 supersymmetric theories deformed to N=1 by superpotential terms. We first geometrically engineer supersymmetry-breaking vacua by wrapping D5 branes on rigid 2-cycles in noncompact Calabi-Yau geometries, such that the central charges of the branes are misaligned. In a limit of slightly misaligned charges, this has a gauge theory description, where supersymmetry is broken by Fayet-Iliopoulos D-terms. Geometric transitions relate these configurations to dual Calabi-Yaus with fluxes, where H_RR, H_NS and dJ are all nonvanishing. We argue that the dual geometry can be effectively used to study the resulting non-supersymmetric, confining vacua
Date: November 5, 2007
Creator: Aganagic, Mina; Aganagic, Mina & Beem, Christopher
Partner: UNT Libraries Government Documents Department

Geometrically induced metastability and holography

Description: We construct metastable configurations of branes and anti-branes wrapping 2-spheres inside local Calabi-Yau manifolds and study their large N duals. These duals are Calabi-Yau manifolds in which the wrapped 2-spheres have been replaced by 3-spheres with flux through them, and supersymmetry is spontaneously broken. The geometry of the non-supersymmetric vacuum is exactly calculable to all orders of the't Hooft parameter, and to the leading order in 1/N. The computation utilizes the same matrix model techniques that were used in the supersymmetric context. This provides a novel mechanism for breaking supersymmetry in the context of flux compactifications.
Date: October 23, 2006
Creator: Aganagic, Mina; Aganagic, Mina; Beem, Christopher; Seo, Jihye & Vafa, Cumrun
Partner: UNT Libraries Government Documents Department

Probing the Geometry of Warped String Compactifications at the LHC

Description: Warped string compactifications, characterized by the nonsingular behavior of the metric in the infrared (IR), feature departures from the usual anti?de Sitter warped extra dimensions. We study the implications of the smooth IR cutoff for Randall-Sundrum- (RS-)type models. We find that the phenomenology of the Kaluza-Klein gravitons (including their masses and couplings) depends sensitively on the precise shape of the warp factor in the IR. In particular, we analyze the warped deformed conifold, find that the spectrum differs significantly from that of RS, and present a simple prescription (a mass-gap ansatz) that can be used to study the phenomenology of IR modifications to 5D warped extra dimensions.
Date: May 28, 2007
Creator: Walker, Devin; Shiu, Gary; Underwood, Bret; Zurek, Kathryn M. & Walker, Devin G. E.
Partner: UNT Libraries Government Documents Department

The Stereoselective Formation of Bicyclic Enamines with Bridgehead Unsaturation via Tandem C-H Bond Activation/Alkenylation/Electrocyclization

Description: Rhodium-catalyzed intermolecular C-H activation of {alpha}, {beta}-unsaturated imines in the presence of alkynes leads to a tandem process in which coupling to the alkyne occurs at the {beta}-C-H bond of the imine, followed by electrocyclization of the resulting azatriene intermediates to give dihydropyridines (eq 1). Consideration of the intramolecular version of this overall transformation (Scheme 1) raises interesting regiochemical issues. For example in a compound such as 1, where the nitrogen and alkyne are connected by a 4-carbon tether, the presumed first-formed hydrido(vinyl)rhodium function can add to the triple bond in a 1,2-fashion, producing complex 2 with a new endocyclic double bond. Alternatively, addition might occur in a 2,1-fashion, leading to product 4 with an exocyclic double bond. We now wish to report that this intramolecular cyclization occurs smoothly at 100 C, and the exocyclic double bond route is exclusively followed. Remarkably, products such as 4 do not resist further cyclization. Even though both the transition state for this process and the resulting product are presumably strained, the overall transformation leads to good yields of unusual bridgehead doubly-bonded enamines such as 5. The unique chemistry of conjugated enamine 5 is consistent with the increased strain of this molecule as well as with inhibited conjugation between the nitrogen lone pair and the adjacent double bond (vida infra). We began our investigation into the C-H activation/cyclization of alkyne-tethered imine 1 by extensive screening of transition metal catalysts for this process. Rhodium-based catalysts were found to be the most efficient (Table 1), leading exclusively to the bridgehead dienamine; none of the catalysts that were employed in the screening led to quinolizidine 3 or to the product of intramolecular Diels-Alder reaction. The optimized reaction conditions employ the electron-rich monophosphine ligand (p-NMe{sub 2})PhPEt{sub 2} in 1:1 ratio relative to the metal (entry 6). Other phosphine ...
Date: December 10, 2007
Creator: Ellman, Jonathan A.; Yotphan, Sirilata & Bergman, Robert
Partner: UNT Libraries Government Documents Department

Test Results of a Nb3Sn Wind/React 'Stress-Managed' BlockDipole

Description: A second phase of a highfield dipole technology developmenthas been tested. A Nb3Sn block-coil model dipole was fabricated, usingmagnetic mirror geometry and wind/react coil technology. The primaryobjective of this phase was to make a first experimental test of thestress-management strategy pioneered at Texas A&M. In this strategy ahigh-strength support matrix is integrated with the windings to interceptLorentz stress from the inner winding so that it does not accumulate inthe outer winding. The magnet attained a field that was consistent withshort sample limit on the first quench; there was no training. Thedecoupling of Lorentz stress between inner and outer windings wasvalidated. In ramp rate studies the magnet exhibited a remarkablerobustness in rapid ramping operation. It reached 85 percent of shortsample(ss) current even while ramping 2-3 T/s. This robustness isattributed to the orientation of the Rutherford cables parallel to thefield in the windings, instead of the transverse orientation thatcharacterizes common dipole designs. Test results are presented and thenext development phase plans are discussed.
Date: August 25, 2006
Creator: McInturff, A.; Bish, P.; Blackburn, R.; Diaczenko, N.; Elliott,T.; Hafalia Jr., R. et al.
Partner: UNT Libraries Government Documents Department

Where Water is Oxidized to Dioxygen: Structure of thePhotosynthetic Mn4Ca Cluster

Description: Oxidation of water to dioxygen is catalyzed withinphotosystem II (PSII) by a Mn4Ca cluster, the structure of which remainselusive. Polarized extended X-ray absorption fine structure (EXAFS)measurements on PSII single crystals constrain the Mn4Ca cluster geometryto a set of three similar high-resolution structures. Combining polarizedEXAFS and X-ray diffraction data, the cluster was placed within PSIItaking into account the overall trend of the electron density of themetal site and the putative ligands. The structure of the cluster fromthe present study is unlike either the 3.0 or 3.5 Angstrom resolutionX-ray structures, and other previously proposed models.
Date: May 31, 2006
Creator: Yano, Junko; Kern, Jan; Sauer, Kenneth; Latimer, Matthew J.; Pushkar, Yulia; Biesiadka, Jacek et al.
Partner: UNT Libraries Government Documents Department

Experimental evidence of a dynamic Jahn-Teller effect in C-60(+)

Description: Detailed analysis of the HOMO bandshape in the photoelectron spectrum of gaseous C60 reveals a dynamic Jahn-Teller effect in the ground state of C60+. The direct observation of three tunneling states asserts a D3d geometry for the isolated cation, originating from a strong vibronic coupling. These results show that the ionic motion of the ions plays an important role in the electron-phonon interaction.
Date: May 20, 2002
Creator: Canton, S.E.; Yencha, A.J.; Kukk, E.; Bozek, J.D.; Lopes, M.C.A.; Snell, G. et al.
Partner: UNT Libraries Government Documents Department

Angular dependence of dissociative electron attachment topolyatomic molecules: application to the 2B1 metastable state of the H2Oand H2S anions

Description: The angular dependence of dissociative electron attachment (DEA) to polyatomic targets is formulated in the local complex potential model, under the assumption that the axial recoil approximation describes the dissociation dynamics. An additional approximation, which is found to be valid in the case of H2O but not in the case of H2S, makes it possible to describe the angular dependence of DEA solely from an analysis of the fixed-nuclei entrance amplitude, without carrying out nuclear dynamics calculations. For H2S, the final-vibrational-state-specific angular dependence of DEA is obtained by incorporating the variation of the angular dependence of the entrance amplitude with nuclear geometry into the nuclear dynamics. Scattering calculations using the complex Kohn method and, for H2S, full quantum calculations of the nuclear dynamics using the Multi-Configuration Time-Dependent Hartree method, are performed.
Date: January 12, 2006
Creator: Haxton, Daniel J.; McCurdy, C. William & Rescigno, Thomas N.
Partner: UNT Libraries Government Documents Department