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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.

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At least 19 records

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NASA NTRS1986

An improved approach to the analysis of drug-protein binding by distance geometry

The calculation of side chain centers of coordinates and the subsequent generation of side chain-side chain and side chain-backbone distance matrices is suggested as an improved method for viewing interactions inside proteins and for the comparison of protein structures. The use of side chain distance matrices is demonstrated with free PTI, and the use of difference distance matrices for side chains is shown for free and trypsin-bound PTI as well as for the X-ray structures of trypsin complexes with PTI and with benzamidine. It is found that conformational variations are reflected in the side chain distance matrices much more than in the standard C-C distance representations.

NASA Discipline Exobiology↗

NASA NTRS1978

Effective core potentials for the cadmium and mercury atoms

Ab initio effective core potentials have been obtained for the cadmium and mercury atoms by the methods of Kahn et al. (1976). Both two and twelve valence electron representations of Cd and Hg were tested for various atom state-configurations by comparison with all-electron calculations. The generated potentials were used to obtain the equilibrium bond distances and molecular binding energies for the dichloride and dimethyl compounds of both atoms from single and optimum-double configuration self-consistent field calculations.

Basch, H.↗

NASA NTRS1981

Universal binding energy relations in metallic adhesion

Scaling relations which map metallic adhesive binding energy onto a single universal binding energy curve are discussed in relation to adhesion, friction, and wear in metals. The scaling involved normalizing the energy to the maximum binding energy and normalizing distances by a suitable combination of Thomas-Fermi screening lengths. The universal curve was found to be accurately represented by E*(A*)= -(1+beta A) exp (-Beta A*) where E* is the normalized binding energy, A* is the normalized separation, and beta is the normalized decay constant. The calculated cohesive energies of potassium, barium, copper, molybdenum, and samarium were also found to scale by similar relations, suggesting that the universal relation may be more general than for the simple free electron metals.

Ferrante, J.↗

NASA NTRS1984

Universal binding energy relations in metallic adhesion

Rose, Smith, and Ferrante have discovered scaling relations which map the adhesive binding energy calculated by Ferrante and Smith onto a single universal binding energy curve. These binding energies are calculated for all combinations of Al(111), Zn(0001), Mg(0001), and Na(110) in contact. The scaling involves normalizing the energy by the maximum binding energy and normalizing distances by a suitable combination of Thomas-Fermi screening lengths. Rose et al. have also found that the calculated cohesive energies of K, Ba, Cu, Mo, and Sm scale by similar simple relations, suggesting the universal relation may be more general than for the simple free electron metals for which it was derived. In addition, the scaling length was defined more generally in order to relate it to measurable physical properties. Further this universality can be extended to chemisorption. A simple and yet quite accurate prediction of a zero temperature equation of state (volume as a function of pressure for metals and alloys) is presented. Thermal expansion coefficients and melting temperatures are predicted by simple, analytic expressions, and results compare favorably with experiment for a broad range of metals.

Ferrante, J.↗

NASA NTRS1990

The connector space reduction mechanism

The Connector Space Reduction Mechanism (CSRM) is a simple device that can reduce the number of electromechanical devices on the Payload Interface Adapter/Station Interface Adapter (PIA/SIA) from 4 to 1. The device uses simplicity to attack the heart of the connector mating problem for large interfaces. The CSRM allows blind mate connector mating with minimal alignment required over short distances. This eliminates potential interface binding problems and connector damage. The CSRM is compatible with G and H connectors and Moog Rotary Shutoff fluid couplings. The CSRM can be used also with less forgiving connectors, as was demonstrated in the lab. The CSRM is NASA-Goddard exclusive design with patent applied for. The CSRM is the correct mechanism for the PIA/SIA interface as well as other similar berthing interfaces.

Milam, M. Bruce↗

NASA NTRS1990

Universal aspects of adhesion and atomic force microscopy

Adhesive energies are computed for flat and atomically sharp tips as a function of the normal distance to the substrate. The dependence of binding energies on tip shape is investigated. The magnitudes of the binding energies for the atomic force microscope are found to depend sensitively on tip material, tip shape and the sample site being probed. The form of the energy-distance curve, however, is universal and independent of these variables, including tip shape.

Banerjea, Amitava↗

NASA NTRS1985

Adsorption and recombination of hydrogen atoms on a model graphite surface

The adsorption and recombination of atomic hydrogen on a model graphite grain have been examined in a series of calculations in which a modified, iterative, extended Hueckel program was used. The hydrogen atom is found to be chemisorbed at a site with a zero-point binding energy of 0.7 eV and at an equilibrium distance of 2.25 A above the site. Despite a barrier of about 0.4 eV between adjacent sites, calculations suggest that at temperatures as low as 10 K, an H atom will tunnel through to adjacent sites in less than one nanosecond. However, a potential barrier to the recombination of two hydrogen atoms has been found which displays high sensitivity to the mutual arrangement of the two hydrogen atoms with respect to the graphite surface. Results show that at very low temperatures, recombinations can occur only by tunneling. Consistent with experiment, the region in which H2 begins to form exhibits a repulsive potential with respect to possible chemisorption of the incipient H2 entity.

Aronowitz, S.↗

NASA NTRS1989

Avalanche in adhesion

Consider surfaces being brought into contact. It is proposed that atomic layers can collapse or avalanche together when the interfacial spacing falls below a critical distance. This causes a discontinuous drop in the adhesive binding energy. Avalanche can occur regardless of the stiffness of external supports. A simple understanding of the origin of this phenomenon is provided. A numerical calculation has been carried out for adhesion in Ni. A new wear mechanism due to avalanche is suggested.

Smith, John R.↗

NASA NTRS1992

Computational studies of metal-metal and metal-ligand interactions

The geometric structure of Cr(CO)6 is optimized at the modified coupled-pair functional (MCPF), single and double excitation coupled-cluster (CCSD) and CCSD(T) levels of theory (including a perturbational estimate for connected triple excitations), and the force constants for the totally symmetric representation are determined. The geometry of Cr(CO)5 is partially optimized at the MCPF, CCSD and CCSD(T) levels of theory. Comparison with experimental data shows that the CCSD(T) method gives the best results for the structures and force constants, and that remaining errors are probably due to deficiencies in the one-particle basis sets used for CO. A detailed comparison of the properties of free CO is therefore given, at both the MCPF and CCSD/CCSD(T) levels of treatment, using a variety of basis sets. With very large one-particle basis sets, the SSCD(T) method gives excellent results for the bond distance, dipole moment and harmonic frequency of free CO. The total binding energies of Cr(CO)6 and Cr(CO)5 are also determined at the MCPF, CCSD and CCSD(T) levels of theory. The CCSD(T) method gives a much larger total binding energy than either the MCPF or CCSD methods. An analysis of the basis set superposition error (BSSE) at the MCPF level of treatment points out limitations in the one-particle basis used here and in a previous study. Calculations using larger basis sets reduced the BSSE, but the total binding energy of Cr(CO)6 is still significantly smaller than the experimental value, although the first CO bond dissociation energy of Cr(CO)6 is well described. An investigation of 3s3p correlation reveals only a small effect. The remaining discrepancy between the experimental and theoretical total binding energy of Cr(CO)6 is probably due to limitations in the one-particle basis, rather than limitations in the correlation treatment. In particular an additional d function and an f function on each C and O are needed to obtain quantitative results. This is underscored by the fact that even using a very large primitive se (1042 primitive functions contracted to 300 basis functions), the superposition error for the total binding energy of Cr(CO)6 is 22 kcal/mol at the MCPF level of treatment.

Barnes, Leslie A.↗

NASA NTRS2013

Biomarker Sensors and Method for Multi-Color Imaging and Processing of Single-Molecule Life Signatures

The invention is a device including array of active regions for use in reacting one or more species in at least two of the active regions in a sequential process, e.g., sequential reactions. The device has a transparent substrate member, which has a surface region and a silane material overlying the surface region. A first active region overlies a first portion of the silane material. The first region has a first dimension of less than 1 micron in size and has first molecules capable of binding to the first portion of the silane material. A second active region overlies a second portion of the silane material. The second region has a second dimension of less than 1 micron in size, second molecules capable of binding to the second portion of the active region, and a spatial distance separates the first active region and the second active region.

Wade, Lawrence A.↗

NASA NTRS2023

Effect of the Electrostatic Field due to the Surface Monolayer Metal Atoms on the Dissociation of Homonuclear Diatomic Gases in Gas-Metal Surface Reactions

The present paper examines the role of an electrostatic field generated by the outermost monolayer of metal ions prior to gas adsorption in aiding the dissociation of homonuclear diatomic gas molecules. The interaction of five homonuclear diatomic gases, Cl 2 , F 2 , H 2 , N 2 and O 2 , with several pure metals are examined using Coulomb’s law to calculate the attractive and repulsive forces between the electrons or ions in the gas molecule and the free surface metallic electrons or ions assuming a Bohr model. These calculations demonstrate that the total energy of the electrostatic fields from the metals can exceed the molecular binding energies of Cl 2 , F 2 , and O 2 at some distance from the metallic surface thereby suggesting that these gases interact primarily with the metallic surface in their atomic states after molecular bond dissociation prior to reaction. In contrast, H 2 and N 2 gases do not dissociate prior to reaching the metal surface due to the fact that the effective charge of the gas ions is less than the total electron charge at the outermost electronic shell. The present results correlate linearly with the electrochemical series standard reduction potential as well as with the Pauling electronegativity for several metals.

Gas-metal reactions↗

NASA NTRS1975

Binding of an adatom to a simple metal surface

The density functional formalism of Hohenberg and Kohn is used to investigate the energies, charge densities and forces which hold an adatom on the surface of a simple metal. The valence wavefunction of the adatom is fitted to the Herman-Skillman solutions at large distance and is simplified somewhat in the core region. The field of the ion is represented by the Ashcroft pseudopotential. For the metal the jellium model is used. Detailed calculations are carried out for a sodium adatom on a sodium surface. Simply juxtaposing adatom and surface gives a binding energy of about 1/3 eV. This value is approximately twice the surface energy per atom in the close-packed plane. Charge redistributions as determined variationally increase the binding energy by about 10%. The equilibrium distance for the adatom turns out to be 1.66 A from the surface, as compared with 1.52 A, the observed value for one-half the distance between the close-packed planes.

Huntington, H. B.↗

NASA NTRS1991

Modeling the coma of 2060 Chiron

Observations of comet-like activity and a resolved coma have established that 2060 Chiron is a comet. Determinations of its radius range from 65 to 200 km. This unusually large size for a comet suggests that the atmosphere of Chiron is intermediate to the tightly bound, thin atmospheres typical of planets and satellite and the greatly extended atmospheres in free expansion typical of cometary comae. Under certain conditions it may gravitationally bind an atmosphere that is thick compared to its size, while a significant amount of gas escapes to an extensive exosphere. These attributes coupled with reports of sporadic outbursts at large heliocentric distances and the identification of CN in the coma make Chiron a challenging object to model. Simple models of gas production and the dusty coma were recently presented but a general concensus on many basic features has not emerged. Development was begun on a more complete coma model of Chiron. The objectives are to report progress on this model and give the preliminary results for understanding Chiron.

Boice, D. C.↗

NASA NTRS1994

Formation of iron metal and grain coagulation in the solar nebula

The interstellar grain population in the giant molecular cloud from which the sun formed contained little or no iron metal. However, thermal processing of individual interstellar silicates in the solar nebula is likely to result in the formation of a population of very small iron metal grains. If such grains are exposed to even transient magnetic fields, each will become a tiny dipole magnet capable of interacting with other such dipoles over spatial scale orders of magnitude larger than the radii of individual grains. Such interactions will greatly increase the coagulation cross-section for this grain population. Furthermore, the magnetic attraction between two iron dipoles will significantly increase both the collisional sticking coefficient and the strength of the interparticle binding energy for iron aggregates. Formation of iron metal may therefore be a key step in the aggregation of planetesimals in a protoplanetary nebula. Such aggregates may have already been observed in protoplanetary systems. The enhancement in the effective interaction distance between two magnetic dipoles is directly proportional to the strength of the magnetic dipoles and inversely proportional to the relative velocity. It is less sensitive to the reduced mass of the interacting particles (alpha M(exp -1/2)) and almost insensitive to the initial number density of magnetic dipoles (alpha n(sub o)(exp 1/6)). We are in the process of measuring the degree of coagulation in our condensation flow apparatus as a function of applied magnetic field and correlating these results by means of magnetic remanance acquisition measurements on our iron grains with the strength of the magnetic field to which the grains are exposed. Results of our magnetic remanance acquisition measurements and the magnetic-induced coagulation study will be presented as well as an estimate of the importance of such processes near the nebular midplane.

Nuth, Joseph A., III↗

NASA NTRS1994

Nonpolytropic model for the Coma Cluster

In this article we demonstrate, for the first time, how a physically motivated static model for both the gas and galaxies in the Coma Cluster of galaxies can jointly fit all available X-ray and optical imaging and spectroscopic data. The principal assumption of this nonpolytropic model (Cavaliere & Fusco-Femiano 1981, hereafter CFF), is that the intracluster gas temperature is proportional to the square of the galaxy velocity dispersion everywhere throughout the cluster; no other assumption about the gas temperature distribution is required. After demonstrating that the CFF nonpolytropic model is an adequate representation of the gas and galaxy distributions, the radial velocity dispersion profile, and the gas temperature distribution, we derive the following information about the Coma Cluster: 1. The central temperature is about 9 keV and the central density is 2.8 x 10(exp -3)/cm(exp 3) for the X-ray emitting plasma; 2. The binding mass of the cluster is approximately 2 x 10(exp 15) solar mass within 5 Mpc for (H(sub 0) = 50 km/sec/Mpc), with a mass-to-light ratio of approximately 160 solar mass/solar luminosity; 3. The contribution of the gas to the total virial mass increases with distance from the cluster center, and we estimate that this ratio is no greater than approximately 50% within 5 Mpc. The ability of the CFF nonpolytropic model to describe the current X-ray and optical data for the Coma Cluster suggests that a significant fraction of the thermal energy contained in the hot gas in this as well as other rich galaxy clusters may have come from the interaction between the galaxies and the ambient cluster medium. interaction between the galaxies and the ambient cluster medium.

Fusco-Femiano, R.↗

NASA NTRS1992

Extracellular matrix as a solid-state regulator in angiogenesis: identification of new targets for anti-cancer therapy

Angiogenesis, the growth of blood capillaries, is regulated by soluble growth factors and insoluble extracellular matrix (ECM) molecules. Soluble angiogenic mitogens act over large distances to initiate capillary growth whereas changes in ECM govern whether individual cells will grow, differentiate, or involute in response to these stimuli in the local tissue microenvironment. Analysis of this local control mechanism has revealed that ECM molecules switch capillary endothelial cells between differentiation and growth by both binding specific transmembrane integrin receptors and physically resisting cell-generated mechanical loads that are applied to these receptors. Control of capillary endothelial cell form and function therefore may be exerted by altering the mechanical properties of the ECM as well as its chemical composition. Understanding of this mechanochemical control mechanism has led to the development of new angiogenesis inhibitors that may be useful for the treatment of cancer.

Review↗

NASA NTRS1984

Wind Erosion and Dune Formation on High Frozen Bluffs

Frost penetration increases upslope on barren, windswept bluffs in cold environments. Along the south shore of Lake Superior, near the brow of 100 m high bluffs it typically exceeds 5 m. Frost increases the shear strength of damp sand to a level comparable to that of concrete, making winter slopes highly stable despite undercutting by waves and ground-water sapping along the footslope. Sublimation of interparticle ice in the slope face increases with wind speed and lower vapor pressures. The cold and dry winter winds of Lake Superior ablate these slopes through loss of binding ice. Wind erosion rates, based on measurements of sand accumulation on the forest floor downwind of the brow, show most airborne sand falls out within several meters of the brow, forming a berm 1 to 3 m high after many years. The spatial pattern of sand deposition, however, varies considerably over distances of several hundred meters along the top bluffs in response to frost conditions and the build-up of gravel lag on the slope face, sand exposure from mass movements, and local aerodynamics of the crest slope. The formation of perched sand dunes in the Great Lakes region is clearly related to wind erosion of sand from high bluffs in winter. Broadly similar processes may operate on Mars.

Marsh, W. M.↗

NASA NTRS2003

Structure-Derived Proton-Transfer Mechanism of Action Human Pyruvate Dehydrogenase

The derivative of vitamin B1 thiamin pyrophosphate (TPP) is a cofactor of pyruvate dehydrogenase (E1p) that is involved in decarboxylation of pyruvate followed by reductive acetylation of lipoic acid covalently bound to a lysine residue of dihydrolipoamide acetyltransferase. The structure of E1p recently determined in our laboratory revealed patterns of association of foul subunits and specifics of two TPP binding sites. The mechanism of action in part includes a conserved hydrogen bond between the N1' atom of the aminopyrimidine ring of the cofactor and the carboxylate group of Glu59 from the beta subunits, and a V-conformation of the cofactor that brings the N4' atom of the aminopyrimidine ring to the distance of the intramolecular hydrogen bond formed with the C2-atom of the thiazolium moiety. The carboxylate group of Glu59 is the local proton acceptor that enables proton translocation within the aminopyrimidine ring and stabilization of the rare N4' - iminopyrimidine tautomer. Based on the analysis of E1p structure, we postulate that the protein environment drives N4' - amino/N4' - imino dynamics resulting in a concerted shuttle-like movement of the subunits. We also propose that this movement of the subunits is strictly coordinated with the two enzymatic reactions carried out in E1p by each of the two cofactor sites. It is proposed that these reactions are in alternating phases such that when one active site is involved in decarboxylation, the other is involved in acetylation of lipoyl noiety.

Ciszak, Ewa↗