Issue 10 Volume 41 May 16, 2003

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
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