Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Atomic clusters”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
NASA NTRS2006

Application of Density Functional Theory to Systems Containing Metal Atoms

The accuracy of density functional theory (DFT) for problems involving metal atoms is considered. The DFT results are compared with experiment as well as results obtained using the coupled cluster approach. The comparisons include geometries, frequencies, and bond energies. The systems considered include MO2, M(OH)+n, MNO+, and MCO+2. The DFT works well for frequencies and geometries, even in case with symmetry breaking; however, some examples have been found where the symmetry breaking is quite severe and the DFT methods do not work well. The calculation of bond energies is more difficult and examples of successes as well as failures of DFT will be given.

Bauschlicher, Charles W., Jr.↗
NASA NTRS2003

Proposal for Testing and Validation of Vacuum Ultra-Violet Atomic Laser-Induced Fluorescence as a Method to Analyze Carbon Grid Erosion in Ion Thrusters

Previous investigation under award NAG3-25 10 sought to determine the best method of LIF to determine the carbon density in a thruster plume. Initial reports from other groups were ambiguous as to the number of carbon clusters that might be present in the plume of a thruster. Carbon clusters would certainly affect the ability to LIF; if they were the dominant species, then perhaps the LIF method should target clusters. The results of quadrupole mass spectroscopy on sputtered carbon determined that minimal numbers of clusters were sputtered from graphite under impact from keV Krypton. There were some investigations in the keV range by other groups that hinted at clusters, but at the time the proposal was presented to NASA, there was no data from low-energy sputtering available. Thus, the proposal sought to develop a method to characterize the population only of atoms sputtered from a graphite target in a test cell. Most of the ground work had been established by the previous two years of investigation. The proposal covering 2003 sought to develop an anti-Stokes Raman shifting cell to generate VUW light and test this cell on two different laser systems, ArF and YAG- pumped dye. The second goal was to measure the lowest detectable amounts of carbon atoms by 156.1 nm and 165.7 nm LIF. If equipment was functioning properly, it was expected that these goals would be met easily during the timeframe of the proposal, and that is the reason only modest funding was requested. The PI was only funded at half- time by Glenn during the summer months. All other work time was paid for by Whitworth College. The college also funded a student, Charles Shawley, who worked on the project during the spring.

Stevens, Richard↗
NASA NTRS1987

Vacancy formation energies in II-VI semiconductors

Cation and anion vacancy formation energies are calculated for HgTe, ZnTe, CdTe, and their dilute alloys. Harrison's tight-bonding theory is extended to a cluster embedded in an extended crystal. Only neutral vacancies have been considered, and two final states for the removed atom have been addressed: a free atom in vacuum and an atom on an ideal (111) surface.

Berding, M. A.↗
NASA NTRS1988

Prospects for exploring the local galaxies through the study of their high-energy gamma-ray emission

In the near future, high-energy (E greater than 20 MeV) gamma-ray astronomy offers the promise of a new means of examining the closest galaxies. Three local galaxies, the SMCs, LMCs, and M31, should be visible to the high-energy gamma-ray telescope on the Gamma Ray Observatory and the first two should be seen by GAMMA-1. It is expected that the intensity and the structure of both of the Magellanic Clouds can be examined in sufficient detail to study the cosmic-ray density and its variation, and, thereby, to determine the relevant scale of coupling for the cosmic rays and diffuse matter. With the assumptions of adequate sources and reasonable magnetic field strengths, both of which should likely be satisfied, very specific predictions of the gamma-ray emission can be made separating the three current cosmic-ray containment concepts, namely that it is on the scale of one to a few kiloparsec mass clustering, the whole galaxy, or some much larger scale. Further, because of the markedly different distributions of molecular and atomic hydrogen in the galaxies and the differences between the galaxies, an independent measure of the normalization of the diffuse molecular hydrogen density is possible.

Ozel, Mehmet E.↗
NASA NTRS2000

High Undercooling of Ni59Nb41 Alloy in a Containerless Electrostatic Levitation Facility

Utilizing the containerless electrostatic levitation facility at NASA/MSFC, we were able to undercool the Ni59Nb41 (atomic) alloy by 210 K which was 160 degrees farther than the results of previous flight experiments. Undercoolings were clustered around 200 K during the repeated melting-freezing cycles on a single sample. Prior to this work, a metastable liquid separation had been presumed to limit the undercooling of this alloy. However, microstructural observations have revealed that undercooling was limited by crystal nucleation.

Robinson, M. B.↗
NASA NTRS2000

High Undercooling of Ni59Nb41 Alloy in a Containerless Electrostatic Levitation Facility

Utilizing the containerless electrostatic levitation facility at NASA/MSFC, we were able to undercool the Ni-59Nb-41 (atomic) alloy by 210 K which was 160 deg. farther than the results of previous flight experiments. Undercoolings were clustered around 200 K during the repeated melting-freezing cycles on a single sample. Prior to this work, a metastable liquid separation had been presumed to limit the undercooling of this alloy. However, microstructural observations have revealed that undercooling was limited by crystal nucleation.

Robinson, M. B.↗
NASA NTRS2008

Formation of Clustered DNA Damage after High-LET Irradiation: A Review

Radiation can cause as well as cure cancer. The risk of developing radiation-induced cancer has traditionally been estimated from cancer incidence among survivors of the atomic bombs in Hiroshima and Nagasaki. These data provide the best estimate of human cancer risk over the dose range for low linear energy transfer (LET) radiations, such as X- or gamma-rays. The situation of estimating the real biological effects becomes even more difficult in the case of high LET particles encountered in space or as the result of domestic exposure to particles from radon gas emitters or other radioactive emitters like uranium-238. Complex DNA damage, i.e., the signature of high-LET radiations comprises by closely spaced DNA lesions forming a cluster of DNA damage. The two basic groups of complex DNA damage are double strand breaks (DSBs) and non-DSB oxidative clustered DNA lesions (OCDL). Theoretical analysis and experimental evidence suggest there is increased complexity and severity of complex DNA damage with increasing LET (linear energy transfer) and a high mutagenic or carcinogenic potential. Data available on the formation of clustered DNA damage (DSBs and OCDL) by high-LET radiations are often controversial suggesting a variable response to dose and type of radiation. The chemical nature and cellular repair mechanisms of complex DNA damage have been much less characterized than those of isolated DNA lesions like an oxidized base or a single strand break especially in the case of high-LET radiation. This review will focus on the induction of clustered DNA damage by high-LET radiations presenting the earlier and recent relative data.

Hada, Megumi↗
NASA NTRS1982

Seeding considerations for an LV system in a large transonic wind tunnel

When it was decided to use a laser velocimeter to measure the properties of propellers, seeding was a great concern since large particles fail to flow and small ones are too small to be seen. Many methods were tried and weeded out by using a Malvern particle sizer. The most promising ones were tested in the tunnel and the laser velocimeter (LV) measurements compared to theoretical values of veocity as the particle approached a blunt nose body along a stagnation streamline. Data obtained from the LV system were compared with the one dimensional particle lag calculation. This figure showed the theoretical velocity over the blunt nose and a velocity profile for 5 um particles. This indicated the particles were approximately 5 um. The seeding method is shown. The seed was atomized by 2 seeders run with all 12 available atomizer jets on. The atomizer seed traveled from these two seeders through four 1 inch tubes 20 feet long to the plenum chamber where this cluster of tubes injected the seed into the air stream. The tubes were located 60 feet from the model and could be moved only by shutting the tunnel down. Future seeding plans are shown.

Freedman, R. J.↗
NASA NTRS1984

Characterization of physio-chemical properties of polymeric and electrochemical materials for aerospace flight

Sealed nickel cadmium cells having undergone a large number of cycles were discharged using the Hg/HgO reference electrode. The negative electrode exhibited the second plateau. SEM of negative plates of such cells show clusters of large crystals of cadmium hydroxide. These large crystals on the negative plates disappear after continuous overcharging in flooded cells. Atomic Absorption Spectroscopy and standard wet chemical methods are being used to determine the cell materials viz: nickel, cadmium, cobalt, potassum and carbonate. The anodes and cathodes are analyzed after careful examination and the condition of the separator material is evaluated.

Rock, M.↗
NASA NTRS2009

Multiscale Computer Simulation of Tensile and Compressive Strain in Polymer- Coated Silica Aerogels

While the low thermal conductivities of silica aerogels have made them of interest to the aerospace community as lightweight thermal insulation, the application of conformal polymer coatings to these gels increases their strength significantly, making them potentially useful as structural materials as well. In this work we perform multiscale computer simulations to investigate the tensile and compressive strain behavior of silica and polymer-coated silica aerogels. Aerogels are made up of clusters of interconnected particles of amorphous silica of less than bulk density. We simulate gel nanostructure using a Diffusion Limited Cluster Aggregation (DLCA) procedure, which produces aggregates that exhibit fractal dimensions similar to those observed in real aerogels. We have previously found that model gels obtained via DLCA exhibited stress-strain curves characteristic of the experimentally observed brittle failure. However, the strain energetics near the expected point of failure were not consistent with such failure. This shortcoming may be due to the fact that the DLCA process produces model gels that are lacking in closed-loop substructures, compared with real gels. Our model gels therefore contain an excess of dangling strands, which tend to unravel under tensile strain, producing non-brittle failure. To address this problem, we have incorporated a modification to the DLCA algorithm that specifically produces closed loops in the model gels. We obtain the strain energetics of interparticle connections via atomistic molecular statics, and abstract the collective energy of the atomic bonds into a Morse potential scaled to describe gel particle interactions. Polymer coatings are similarly described. We apply repeated small uniaxial strains to DLCA clusters, and allow relaxation of the center eighty percent of the cluster between strains. The simulations produce energetics and stress-strain curves for looped and nonlooped clusters, for a variety of densities and interaction parameters.

Good, Brian↗
NASA NTRS2009

NASA Tech Briefs, May 2009

Topics covered include: Valve-"Health"-Monitoring System; Microstrip Antenna for Remote Sensing of Soil Moisture and Sea Surface Salinity; Biomedical Wireless Ambulatory Crew Monitor; Wireless Avionics Packet to Support Fault Tolerance for Flight Applications; Aerobot Autonomy Architecture; Submillimeter Confocal Imaging Active Module; Traveling-Wave Maser for 32 GHz; System Synchronizes Recordings from Separated Video Cameras; Piecewise-Planar Parabolic Reflectarray Antenna; Reducing Interference in ATC Voice Communication; EOS MLS Level 1B Data Processing, Version 2.2; Auto-Generated Semantic Processing Services; Geospatial Authentication; Maneuver Automation Software; Event Driven Messaging with Role-Based Subscriptions; Estimating Relative Positions of Outer-Space Structures; Fabricating PFPE Membranes for Capillary Electrophoresis; Linear Actuator Has Long Stroke and High Resolution; Installing a Test Tap on a Metal Battery Case; Fabricating PFPE Membranes for Microfluidic Valves and Pumps; Room-Temperature-Cured Copolymers for Lithium Battery Gel Electrolytes; Catalysts for Efficient Production of Carbon Nanotubes; Amorphous Silk Fibroin Membranes for Separation of CO2; "Zero-Mass" Noninvasive Pressure Transducers; Radial-Electric-Field Piezoelectric Diaphragm Pumps; Ejector-Enhanced, Pulsed, Pressure-Gain Combustor; Suppressing Ghost Diffraction in E-Beam-Written Gratings; Target-Tracking Camera for a Metrology System; Polarimetric Imaging using Two Photoelastic Modulators; Miniature Wide-Angle Lens for Small-Pixel Electronic Camera; Modal Filters for Infrared Interferometry; Mo(3)Sb(7-x)Te(x) for Thermoelectric Power Generation; Two-Dimensional Quantum Model of a Nanotransistor; Scanning Miniature Microscopes without Lenses; Manipulating Neutral Atoms in Chip-Based Magnetic Traps; Expansion Compression Contacts for Thermoelectric Legs; Processing Electromyographic Signals to Recognize Words; Physical Principle for Generation of Randomness; DSN Beowulf Cluster-Based VLBI Correlator; Hybrid NN/SVM Computational System for Optimizing Designs; Criteria for Modeling in LES of Multicomponent Fuel Flow; Computerized Machine for Cutting Space Shuttle Thermal Tiles; Orbiting Depot and Reusable Lander for Lunar Transportation; FPGA-Based Networked Phasemeter for a Heterodyne Interferometer; Aquarius Digital Processing Unit; Three-Dimensional Optical Coherence Tomography; Benchtop Antigen Detection Technique using Nanofiltration and Fluorescent Dyes; Isolation of Precursor Cells from Waste Solid Fat Tissue; Identification of Bacteria and Determination of Biological Indicators; Further Development of Scaffolds for Regeneration of Nerves; Chemically Assisted Photocatalytic Oxidation System; Use of Atomic Oxygen for Increased Water Contact Angles of Various Polymers for Biomedical Applications; Crashworthy Seats Would Afford Superior Protection; Open-Access, Low-Magnetic-Field MRI System for Lung Research; Microfluidic Mixing Technology for a Universal Health Sensor; Microfluidic Extraction of Biomarkers using Water as Solvent; Microwell Arrays for Studying Many Individual Cells; Droplet-Based Production of Liposomes; and Identifying and Inactivating Bacterial Spores

Source record↗
NASA NTRS1977

Ionization induced damage in crystalline silicon

Close examination of the interaction of the energetic knock-on atoms with the local lattice environment reveals a damage mechanism which does satisfy the experimental data on proton irradiation of silicon. A proton-atom interaction with high energy transfer is considered where the proton path is delineated by a trail of ionization, and the silicon ion path is characterized by much heavier ionization terminating in a dense displacement cluster. At collision, many of the silicon electrons are stripped off, and the resulting energetic ion subsequently loses energy rapidly by Coulomb interaction with bound electrons. The rate of energy loss depends on the charge state and velocity of the knock-on ion. For ion energies in excess of 1 MeV, the intensity of ionization is sufficient to permit lattice atoms, stripped of their binding electrons, to reorient randomly before having an opportunity to recombine with electrons and re-establish the lattice. The path of a knock-on ion thus becomes a thin cylinder of amorphous material within the crystal. Amorphous silicon has a Fermi level closer to mid-band than does single crystal silicon, and a strong field therefore, results around this damaged region. The field produces a large depletion region, representing a very large capture cross section for minority carriers.

Meulenberg, A., Jr.↗
NASA NTRSDate not supplied

Semi-Empirical Interatomic Potential for Large-Scale Molecular Dynamics Simulation of Metal-Oxide Systems

Classical molecular dynamics (MD) simulation can be applied to systems containing billions of atoms during times up to microseconds. However, utilization of a large-scale MD simulation requires reliable but computationally cheap interatomic potentials. In the case of metallic systems, embedded atom method (EAM) and Finnis-Sinclair (FS) potentials are the reasonable choices, but their development for multicomponent alloys is a challenge. Addition of oxygen atoms makes the problem of developing semi-empirical potentials even more difficult because the long-range Coulomb interaction cannot be neglected, and different atoms have different charges which vary during MD relaxation such that a charge equilibration procedure should be applied every MD step. As results researchers tend to avoid simulating metal-oxide systems. In this talk, a new Finnis-Sinclair (FS) Ni-Co-Cr potential will be presented. Special attention will be paid to reproducing of the element melting temperatures and clustering. Next, a charge transfer ionic potential (CTIP) developed to simulate the NiO properties will be presented. This potential utilizes the Ni FS potential and accounts for the Coulomb interaction in the vicinity of oxygen atoms. Fitting of the CTIP parameters and FS potential functions describing the interaction with oxygen atoms to the available experimental and ab initio data will be discussed. Results of MD simulation of interaction of NiO particles with dislocations in Ni will be shown.

molecular dynamics simulation↗
NASA NTRS1991

The structure and energetics of the HCN-HNC transition state

The optimum geometries and quadratic force constants of HCN, HNC and the transition state connecting them have been determined at the single- and double-excitation coupled-cluster (CCSD) and CCSD(T) levels of theory. Energy differences were evaluated using the CCSD and CCSD(T) methods in conjunction with large atomic natural orbital basis sets containing g-type basis functions on the heavy atoms and f-type functions on hydrogen. The most reliable structure obtained for the transition state has bond distances of 1.194, 1.188, and 1.389 A for r(CN), r(CH), and r(NH), respectively. Including a correction for zero-point vibrational energies, the transition state is predicted to be 44.6 + or - 1.0 kcal/mol above the HCN isomer, while HNC is predicted to be 14.4 + or - 1.0 kcal/mol above HCN. The latter value is in excellent agreement with the most recent experimental determination (14.8 + or - 2.0 kcal/mol).

Lee, Timothy J.↗
NASA NTRS2004

Research on Spectroscopy, Opacity, and Atmospheres

I propose to continue providing observers with basic data for interpreting spectra from stars, novas, supernovas, clusters, and galaxies. These data will include allowed forbidden line lists both laboratory and computed, for the first five to ten ions of all atoms and for all relevant diatomic molecules. I will eventually expend to all ions of the first thirty elements to treat far UV end X-ray spectra, and for envelope opacities. I also include triatomic molecules providing by other researchers. I have made CDs with Partridge and Schwanke's water data for work on M stars.The luna data also serve as input to my model atmosphere and synthesis programs that generated energy distributions, photometry, limb darkening, and spectra that can be used for planning observations and for fitting observed spectra. The spectrum synthesis programs produce detailed plots with the line identified. Grids of stellar spectra can be used for radial velocity-, rotation-, or abundance templates and for population synthesis. I am fitting spectra of bright stars to test the data and to produce atlases to guide observer. For each star the whole spectrum is computed from the UV to the far IR. The line data, opacities, models, spectra, and programs are freely distributed on CDs and on my web site and represent a unique resource for many NASA programs.

Oliversen, Ronald↗
NASA NTRS1984

Characterization of Glass Fiber Separator Material for Lithium Batteries

Characterization studies were carried out on a glass fiber paper that is currently employed as a separator material for some LiSOCl2 primary cells. The material is of the non-woven type made from microfilaments of E-type glass and contains an ethyl acrylate binder. Results from extraction studies and tensile testing revealed that the binder content and tensile strength of the paper were significantly less than values specified by the manufacturer. Scanning electron micrographs revealed the presence of clusters of impurities many of which were high in iron content. Results of emission spectroscopy revealed high overall levels of iron and leaching, followed by atomic absorption measurements, revealed that essentially all of this iron is soluble in SOCl2.

Subbarao, S.↗
NASA NTRS1985

Theoretical research program to study transition metal trimers and embedded clusters

Small transition metal clusters at a high level of approximation i.e. including all the valence electrons in the calculation and also including extensive electron correlation were studied. Perhaps the most useful end result of these studies is the qualitative information about the electronic structure of these small metal clusters, including the nature of the bonding. The electronic structure studies of the small clusters are directly applicable to problems in catalysis. From comparison of dimers, trimers and possibly higher clusters, it is possible to extrapolate the information obtained to provide insights into the electronic structure of bulk transition metals and their interaction with other atoms and molecules at both surface and interior locations.

Walch, S. P.↗
NASA NTRS1993

Development of a molecular beam technique to study early solar system silicon reactions

Silicon monoxide is one of the major gas phase silicon bearing components observed in astronomical environments. Silicon oxide serves as the major rock forming material for terrestrial and meteoritic bodies. It is known that several gas phase reactions produce mass independent isotopic fractionations which possess the same delta(O-17)/delta(O-18) ratio observed in Allende inclusions. The general symmetry dependence of the chemically produced mass independent isotopic fractionation process suggests that there are several plausible reactions which could occur in the early solar system which may lead to production of the observed meteoritic oxygen isotopic anomalies. An important component in exploring the role of such processes is the need to experimentally determine the isotopic fractionations for specific reactions of relevance to the early solar system. It has already been demonstrated that atomic oxygen reaction with CO, a major nebular oxygen bearing species, produces a large (approximately 90 percent), mass independent isotopic fractionation. The next hurdle regarding assessing the involvement of symmetry dependent isotopic fractionation processes in the pre-solar nebula is to determine isotopic fractionation factors associated with gas phase reactions of metallic oxides. In particular, a reaction such as O + SiO yields SiO2 is a plausible nebular reaction which could produce a delta(O-17) is approximately delta(O-18) fractionation based upon molecular symmetry considerations. While the isotopic fractionations during silicate evaporation and condensation have been determined, there are no isotopic studies of controlled, gas phase nucleation processes. In order to carefully control the reaction kinetics, a molecular beam apparatus has been constructed. This system produces a supersonic, collimated beam of SiO molecules which is reacted with a second beam of oxygen atoms. An important feature of molecular beams is that they operate at sufficiently low pressures and high temperatures in the jet that avalanche nucleation and clustering processes may be avoided.

Dong, Q. W.↗