Issue 10 Volume 41 May 16, 2003

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time-consuming experimental synthesis and characterization. The availability of HPC resources has significantly lessened the need for these more empirical approaches by enabling the application of reliable high-level quantum chemical calculations to predict important properties such as heats of formation, stabilities, mechanisms of formation and decomposition, and spectroscopic constants. A key advantage of using HPC in this regard is the ability to efficiently ‘screen’ a large number of potential polynitrogen molecules and focus subsequent experimental efforts on just the most promising candidates. The structures, stabilities, vibrational frequencies, and infrared intensities of several potential synthetic precursors to new polynitrogen species have been computed using ab initio electronic structure theory, at the second order perturbation theory level (MP2, also known as MBPT(2)), using the 6-31G(d) valence double-zeta polarized basis set. Shown in the accompanying figure is the predicted structure of triphenylmethyldiazonium cation, also known as trityldiazonium, which is a possible precursor to new polynitrogen compounds such as pentazole, a 5-membered ring system. The calculated structure shows that this cation is unstable with respect to dissociation of N2. Therefore, these calculations predict that this cation is not a viable polynitrogen precursor. DTIC Molecules; Nitrogen Polymers; High Energy Propellants; Synthetic Fuels 20030034621 Westinghouse Savannah River Co., Aiken, SC Characterization of Corrosion Products from Static Cell Testing of Al-SNF Forms Adams, T.; Duncan, A.; Vinson, D.; 2002; 12 pp.; In English Report No.(s): DE2002-801712; WSRC-MS-2002-00734; No Copyright; Avail: Department of Energy Information Bridge Aluminum-based spent nuclear fuel from foreign and domestic research reactors is being consolidated at the Savannah River Site (SRS) for ultimate disposal in the Monitored Geologic Repository. The melt-dilute treatment technology has been developed to consolidate fuel assemblies by a melting/casting process in which depleted uranium is added to reduce enrichment below 20 percent 235-U. The melt-dilute product is essentially a binary uranium-aluminum alloy to which neutron absorber materials may be readily added. NTIS Corrosion; Aluminum Alloys; Nuclear Fuels; Uranium Alloys; Fissionable Materials 20030034624 Iowa State Univ., Ames. Dept. of Chemistry Electrocatalytic Material and Techniques for the Anodic Oxidation of Various Organic Compounds Treimer, S. E.; 2001; 122 pp. Report No.(s): DE2002-803741; No Copyright; Avail: Department of Energy Information Bridge Contents include the following: General Introduction; A Consideration of the Application of Koutecky-Levich Plots in the Diagnosis of Charge-Transfer Mechanisms at Rotated Disk Electrodes; Simplified Model for Anodic Oxygen-Transfer Reactions Without and With Weak Reactant Adsorption; Voltammetric Response of Toluene and Xylenes Are Compared at Iron(III)-Doped, Bismuth(V)-Doped and Undoped-lead Dioxide Film Electrodes in 0.50 M H(Sub 2)So(Sub 4); Electrochemical Incineration of Selected Organic Compounds; Photo Assisted Electrochemical Incineration of Selected Organic Compounds; Electrochemical Conversion of Phenol to Acetic Acid, and General Conclusions. NTIS Electrocatalysts; Organic Compounds; Oxidation 20030034651 Southern Co., Services, Inc., Wilsonville, AL Power Systems Development Facility. Technical Progress Report Gasification Test Run GCT3 May 2002; In English Report No.(s): DE2002-802581; No Copyright; Avail: National Technical Information Service (NTIS) This report discusses test campaign GCT3 of the Halliburton KBR transport reactor train with a Siemens Westinghouse Power Corporation (Siemens Westinghouse) particle filter system at the Power Systems Development Facility (PSDF) located in Wilsonville, Alabama. The transport reactor is an advanced circulating fluidized-bed reactor designed to operate as either a combustor or a gasifier using one of two possible particulate control devices (PCDs). The transport reactor was operated as a pressurized gasifier during GCT3. NTIS Potassium Bromides; Combustion Chambers; Research Facilities 41
20030034664 Lawrence Livermore National Lab., Livermore, CA Core-Level Satellites and Outer Core-Level Multiplet Splitting in Mn Model Compounds Nelson, A. J.; Reynolds, J. G.; Roos, J. W.; Oct. 18, 1999; 24 pp.; In English Report No.(s): DE2002-791460; No Copyright; Avail: Department of Energy Information Bridge We report a systematic study of the Mn 2p, 3s and 3p core-level photoemission and satellite structures for Mn model compounds. Charge-transfer from the ligand state to the 3d metal state is observed and is distinguished by prominent shake-up satellites. We also observe that the Mn 3s multiplet splitting becomes smaller as the Mn oxidation state increases, and that 3s-3d electron correlation reduces the branching ratio of the (sup 7)S:(sup5)S states in the Mn 3s spectra. In addition, as the ligand electronegativity decreases, the spin state purity is lost in the 3s spectra as evidenced by peak broadening. Our results are best understood in terms of the configuration-interaction (CI) model including intrashell electron correlation, chargetransfer and final-state screening. NTIS Photoelectric Emission; Manganese; Satellite Configurations; Cores; Configuration Interaction 20030034677 Air Force Research Lab., Edwards AFB, CA, USA Methyl Tin(IV) Derivatives of HOTeF5 and HN(SO2CF3)2: A Solution Multi-NMR Study and X-ray Crystal Structures of (CH3)2SnC1(OTeF5) and (CH3)3Sn(H2O) 2N(SO2CF3)2 Vij, Ashwani; Wilson, William W.; Vij, Vandana; Corley, Robert C.; Tham, Fook S.; Jan 2003; 53 pp.; In English Contract(s)/Grant(s): Proj-DARP Report No.(s): AD-A410495; AFRL-PR-ED-TP-2002-306; No Copyright; Avail: CASI; A04, Hardcopy The new tin(IV) species, (CH3)2SnCl(OTeF5), was prepared via solvolysis of (CH3)3SnCl in HOTeF5 or from the reaction of (CH3)3SnCl with ClOTeF5 and was characterized by NMR and vibrational spectroscopy, mass spectrometry, and single crystal X-ray diffraction. (CH3)2SnCl(OTeF5) crystallizes in the monoclinic space group P2(sub 1)/n (a = 5. 8204(8) A, b =10.782(1) A, c =15.493(2) A, beta=91.958(2), V =971.7(2) A (exp 3), Z = 4). NMR spectroscopy of (CH3)3SnX, prepared from excess Sn(CH3)4 and HX (X = OTeF5 or N(SO2CF3)2), revealed a tetracoordinate tin environment using (CH3)3SnX as a neat liquids or in CH2Cl2 solutions In acetone and CH3CN solution, the tin atom in (CH3)3SnOTeF5 was found to extend its coordination number to five by adding one solvent molecule. In the strong donor solvent, DMSO, the Sn-OTeF5 bond is broken and the (CH3) 3Sn(O=S(CH3)2)2+ cation and the OTeF5(-) anion are formed. (CH3)3SnOTeF5 and (CH3)3SnN(SO2CF3)2 show different reactivity with water. While the OTeF5 group of (CH3)3SnOTeF5 undergoes complete hydrolysis, (CH3)3SnN(SO2CF3)2 forms the stable hydrate salt, (CH3)3Sn(H2O)2N(SO2CF3)2. This salt crystallizes in the monoclinic space group P2(sub 1)/c (a = 7.3072(1) angstroms, b =13.4649(2) A, c =16.8?1(2) A, beta= 98.705(1)’, V =1636.00(3) A(exp 3), Z=4)andwasalso characterized by NMR and vibrational spectroscopy DTIC Crystal Structure; Mass Spectroscopy; Nuclear Magnetic Resonance 20030034680 Air Force Research Lab., Edwards AFB, CA, USA Aluminum Doped Parahydrogen Solids Fajardo, Mario E.; DeRose, Michelle E.; Tam, Simon; September 12, 2001; 3 pp.; In English Contract(s)/Grant(s): AF Proj. 2303 Report No.(s): AD-A410498; AFRL-PR-ED-AB-2001-187; No Copyright; Avail: CASI; A01, Hardcopy During the past year we focused our efforts towards the production and characterization of gram-scale cryogenic parahydrogen (pH2) solids doped with large (- 1\%) concentrations of Al atoms. We incorporated into our apparatus a commercially available effusive Al atom source capable of delivering Al atom fluxes in excess of 10(exp 17) #/sq cm-s to the sample deposition substrate, enabling the deposition of heavily-doped millimeters-thick samples on an ^1 hour timescale. DTIC Aluminum; Doped Crystals; Solids; Cryogenics; Para Hydrogen 20030034681 Engineering Research and Consulting, Inc., Edwards AFB, CA, USA CO VUV-Visible Emissions During Laser Photolyis of Ketene in the Presence of Excess O-atoms Vaghjiani, Ghanshyam L.; May 2001; 3 pp.; In English Contract(s)/Grant(s): Proj-2308 Report No.(s): AD-A410494; AFRL-PR-ED-AB-2001-117; No Copyright; Avail: CASI; A01, Hardcopy The interactions of carbonaceous combustion species in rocket plumes with the atmosphere are thought to play an 42
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Page 6 and 7: Geosciences 42 Geosciences (General
Page 8 and 9: SCIENTIFIC AND TECHNICAL AEROSPACE
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Page 22 and 23: 12 ASTRONAUTICS (GENERAL) Includes
Page 24 and 25: 13 ASTRODYNAMICS Includes powered a
Page 26 and 27: 20030032478 InDyne, Inc., Cocoa Bea
Page 28 and 29: 18 SPACECRAFT DESIGN, TESTING AND P
Page 30 and 31: Bipropellant propulsion systems cur
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Page 34 and 35: polyurethane The study shows that t
Page 36 and 37: No abstract available NTIS Amorphou
Page 38 and 39: 24 COMPOSITE MATERIALS Includes phy
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Page 50 and 51: important role in the production of
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Engineering results from the first
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iological molecules, or from aeroso
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to a highly three-dimensional flow
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PoRTIA, a small CdZnTe balloon inst
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Uniaxial fatigue tests were conduct
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table) (Index of refraction, Snell
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20030034625 IMPERIUM INC SILVER SPR
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analyzed to identify a suitable ave
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irrigation, industrial processing,
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elationships between soil compositi
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variability of F(sub NET), follow c
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water vapor, clouds and cloud masks
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and Rail Guns which are directly co
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We have investigated and compared m
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as the complex MODTRAN model, and m
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General Atomics have undertaken a j
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This report provides a users’ gui
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air quality regulation be made more
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20030037149 Environmental Protectio
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mercury emissions control, followin
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star. Proplyds are, thus, sources o
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suited for evaluating the impact of
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(AERI-00) data in the period April
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A key focus of CRYSTAL-FACE (Cirrus
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in order to keep the fine structure
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has been split into the period befo
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48 OCEANOGRAPHY Includes the physic
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20030036995 Geological Survey, Menl
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across membranes separating the int
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52 AEROSPACE MEDICINE Includes the
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20030034731 Nevada Univ., Las Vegas
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a tongue mapping closely resembling
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for lamps using amber lenses. On th
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20030033048 NASA Kennedy Space Cent
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20030032970 Massachusetts Inst. of
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form of a graphical animation, in a
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functionality that can be dynamical
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anonymous exceptions, it is error-p
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The comprehensiveness and complexit
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the report. This report contains re
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artery pulse measurements. Such neu
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20030034862 Physics and Electronics
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20030032957 Silesian Technical Univ
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(PDEs) which includes a similarity,
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estimate of the location of the vel
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A robust method for automated quant
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admissible heuristic, is used to av
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20030033002 Research and Technology
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AMSR-E, AIRS and HSB on Aqua. The f
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20030034637 Air Force Research Lab.
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20030037036 Lawrence Livermore Nati
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The Run II era at Fermilab began in
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understand the noise generated from
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This Technical Memorandum (TM) disc
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sensations caused by combinations o
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of solid helium. They provide an id
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sensitive to the x-ray spectrum as
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Jason-1, the TOPEX/POSEIDON (T/P) r
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Self-organization of polymers to ac
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large enough, the device cannot be
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generated in the winding during the
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The following presents a study of t
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The objective of our review was to
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is a semiannual NASA publication co
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88 SPACE SCIENCES (GENERAL) Include
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ecently. The existence of a connect
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10(exp 6) km, were more spatially e
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20030032465 NASA Goddard Space Flig
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The present report covers the third
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20030034741 National Renewable Ener
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orbit-trailing and anti-sunward dir
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92 SOLAR PHYSICS Includes solar act
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20030032417 NASA Goddard Space Flig
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ecalls numerous World War II progra
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AERODYNAMIC LOADS Flow Past a Desce
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ALUMINUM ALLOYS 3D Finite Element A
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The Aura Mission and the ‘A- Trai
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BUBBLES Engineering Development of
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CLIMATE The Retrospective Iterated
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TIES for Dummies 3rd Edition (Techn
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CRACK PROPAGATION Crack Growth Data
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DECISION MAKING Exploration of Adva
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DRILLING Tomographic Site Character
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Deep Level Transient Spectroscopy a
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FACTOR ANALYSIS Quantization of Mot
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Preliminary Design and Analysis of
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GRAND TOURS Vertical Structure in O
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Hybrid Inorganic/Organic Reactive P
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Single and Double Infrared Transiti
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Application of Matrix-Assisted Lase
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MARS SURFACE Evaluation of Human vs
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MICROSTRUCTURE Analysis of Gd(Sub 5
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NEUTRON RADIOGRAPHY Recent Results
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ORGANIZATIONS Academy Sharing Knowl
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PILOT RATINGS A Human Error Analysi
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PRIMARY COSMIC RAYS Physics of the
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RADIOCHEMISTRY Building a LLNL Capa
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ROCKET EXHAUST An Overview of Resea
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SHORT TAKEOFF AIRCRAFT Runway Indep
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SOUTHERN HEMISPHERE SHADOZ (Souther
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STELLAR MASS FUV Spectra of Evolved
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SYNTHETIC FUELS New Polynitrogen Mo
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Three-Dimensional MHD Modeling of T
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UNSTEADY FLOW Automated Quantitatio
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WEATHER FORECASTING A Global Aeroso
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Aabakken, J. Issues associated with
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Bansal, Narottam P. Strength, Fract
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Branston, Detrick D. Comparison of
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Cheung, Bob Assessment of Motion Ef
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Delisle, Matthew Two-Way Communicat
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Fajardo, Mario E. Aluminum Doped Pa
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Gloystein, John A Comparison of Non
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Heap, S. R. Coronagraphic Imaging w
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Ide, Kym M. Composite Propellants w
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Kilgroe, J. D. Control of Mercury E
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Lee, R. S. Small-Scale Safety Test
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Mackowiak, C. L. Crop Production fo
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Miller, T.C. Effects of Damage on I
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Nohama, Percy Computerized System t
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Pimenta, Alexandre Alvares Zonal Dr
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Rodriguez, A. O. Magnetic Resonance
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Shappell, Scott A. A Human Error An
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Su, J. Electrospinning of a Micro-a
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Valasek, Michael Virtual Nonlinear
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Wickham, D. Estimating the Equivale
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