Scientific and Technical Aerospace Reports Volume 38 July 28, 2000

formation of a neutral, fluorescent complex. The ligand responds selectively to Hg(2+) in the presence of other metal ions including
alkali metal and alkaline earth cations, Zn(2+), Cd(2+), Ni(2+) and Cu(2+).
DTIC
Mercury (Metal); Ethers; Hydroxyl Radicals
20000064059 Joint Inst. for Nuclear Research, Flerov Lab. of Nuclear Reactions, Dubna, USSR
Determination of natural and artificial actinides in samples of natural water using reaction of photofission
Tolmachev, S.; Dmitriev, S. N.; Maslov, O. D.; Molokanova, L. G.; Gustova, M. V.; Dec. 31, 1998; 11p; In Russian; In English
Report No.(s): DE99-607986; JINR-R-12-98-24; No Copyright; Avail: Department of Energy Information Bridge
The method of determination of the ultra small contents of actinides using the photofission ((gamma), f) reaction and registration
of fission fragments by solid state track detectors has been developed. The radiochemical scheme of thorium, uranium, neptunium
and plutonium isolation and analysis in natural waters is offered. The compact electron accelerator - microtron MT-25 served
as a source of gamma quanta of the Bremsstrahlung.
NTIS
Actinide Series; Fission
20000064610 NASA Glenn Research Center, Cleveland, OH USA
NCC: A Physics-Based Design and Analysis Tool for Combustion Systems
Liu, Nan-Suey, NASA Glenn Research Center, USA; Quealy, Angela, DYNACS Engineering Co., Inc., USA; February 2000;
In English; See also 20000064579; No Copyright; Abstract Only; Available from CASI only as part of the entire parent document
The National Combustion Code (NCC) is an integrated system of computer codes for physics-based design and analysis of
combustion systems. It uses unstructured meshes and runs on parallel computing platforms. The NCC is composed of a set of
distinct yet closely related modules. They are: (1) a gaseous flow module solving 3-D Navier-Stokes equations; (2) a turbulence
module containing the non-linear k-epsilon models; (3) a chemistry module using either the conventional reduced kinetics
approach of solving species equations or the Intrinsic Low Dimensional Manifold (ILDM) kinetics approach of table looking up
in conjunction with solving the equations of the progressive variables; (4) a turbulence-chemistry interaction module including
the option of solving the joint probability density function (PDF) for species and enthalpy; and (5) a spray module for solving the
liquid phase equations. In early 1995, an industry-government team was formed to develop the NCC. In July 1998, the baseline
beta version was completed and presented in two NCC sessions at the 34th AIAA/ASME/SAE/ASEE Joint Propulsion Conference
& Exhibit, July 1998. An overview of this baseline beta version was presented at the NASA HPCCP/CAS Workshop 98,
August 1998. Since then, the effort has been focused on the streamlining, validation, and enhancement of the th baseline beta version.
The progress is presented in two NCC sessions at the AIAA 38 Aerospace Sciences Meeting & Exhibit, January 2000. At
this NASA HPCCP/CAS Workshop 2000, an overview of the NCC papers presented at the AIAA 38 th Aerospace Sciences Meeting
& Exhibit is presented, with emphasis on the reduction of analysis time of simulating the (gaseous) reacting flows in full combustors.
In addition, results of NCC simulation of a modern turbofan combustor will also be reported.
Author
Combustion; Computer Programs; K-Epsilon Turbulence Model; Kinetics; Parallel Processing (Computers); Navier-Stokes
Equation
20000064712 Wisconsin Univ., Dept. of Chemistry, Madison, WI USA
Structure and Spectroscopy of (HCN)(sub n) Clusters: Cooperative and Electronic Delocalization Effects in C-H...N
Hydrogen Bonding
King, Bretta F., Wisconsin Univ., USA; Weinhold, Frank, Wisconsin Univ., USA; Journal of Chemical Physics; Jul. 01, 1995;
ISSN 0021-9606; Volume 103, No. 1, pp. 333-347; In English
Contract(s)/Grant(s): NSF CE-90-07850; Copyright; Avail: Issuing Activity
We investigate ab initio energetic, structural, dielectric, and ir spectroscopic properties of linear (HCN)(sub n) clusters
(extending the theoretical levels and cluster sizes previously considered) to quantitatively characterize cooperative effects in
C-H...N hydrogen bonding that may be amenable to experimental detection. Our results indicate that large cooperative effects
should be evident in H-bond energies (approximately 90% increase), intermolecular separations (approximately 0.10-0.15 A
shrinkage), average dipole moments (approximately 25% increase), and, particularly, in CH stretching frequencies (approximately
100/cm shift) and intensities (approximately 300%-400% increase per monomer) as cluster size increases. Such non-pairwise-additive
effects lie outside the scope of empirical potentials in common usage, and thus reflect fundamental inadequacies
of these potentials and the underlying ”electrostatic” picture of H bonding. We employ natural bond orbital (NBO) analysis to
examine the detailed electronic origins of cooperative effects, particularly the dramatic ir intensity enhancements that may provide
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