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At least 55 records · Page 3
All sourcesNASA NTRSDOE OSTI
NASA NTRS1973

Equilibrium properties of a one-dimensional kinetic system.

One-dimensional systems of N = 500 and 250 particles in equilibrium are numerically simulated utilizing the method of molecular dynamics. Periodic boundary conditions are imposed. The classical two-body interaction potential is short range, repulsive and has a corresponding finite force. The equations of state are determined for densities both less and greater than one. Corresponding theoretical isochores are determined from models based on nearest-neighbor interactions and on a truncated virial expansion, and a comparison is made with the experimental isochores. Time independent radial distributions are constructed numerically and discussed. A change of state from a solidlike state to a fluid-gas state based on the penetrability of the particles is predicted. The transition temperatures are estimated from the radial distribution functions and the nearest-neighbor model. Self-diffusion is observed and the corresponding constants are determined from the velocity autocorrelation functions.

Williams, J. H.↗
NASA NTRS1974

Checking the statistical theory of liquids by ultraacoustic measurements

The manner of theoretically obtaining radial distribution functions 9(r) for n-hexane as a function of temperature is described. With the aid of function g(r) the coefficient of dynamic viscosity and the coefficient of volumetric viscosity for temperatures ranging from 213 K to 273 K were calculated. With the aid of the two coefficients of viscosity the coefficient of absorption of ultrasounds in n-hexane referred to the square of the frequency was determined. The same values were measured experimentally. Comparison of theory with experiments resulted in satisfactory agreement.

Dima, V. N.↗
NASA NTRS1976

Radial distribution of meteoric particles in interplanetary space

The heliocentric distribution of meteoric particles in interplanetary space is derived, with consideration of the Poynting-Robertson effect, interparticle collision processes and cometary dust injection. Radial distribution functions were derived for zodiacal dust, radar meteors and the meteoroids of mass 10 to the -9th to about 10 to the -10th g (normalized to 1 AU). The number density was found to depend on particle size.

Rhee, J. W.↗
NASA NTRS1978

Solid-liquid phase transition in argon

Starting from the Lennard-Jones interatomic potential, a modified cell theory has been used to describe the solid-liquid phase transition in argon. The cell-size variations may be evaluated by a self-consistent condition. With the inclusion of cell-size variations, the transition temperature, the solid and liquid densities, and the liquid-phase radial-distribution functions have been calculated. These ab initio results are in satisfactory agreement with molecular-dynamics calculations as well as experimental data on argon.

Tsang, T.↗
NASA NTRS1979

A new theory of simple classical fluids

The paper presents a unified structural and thermodynamic theory of simple classical fluids in which the interactions between the particles can be represented by spherically symmetric pairwise potentials. Both the excess entropy and the gross features of the radial distribution function are determined mainly by excluded volume effects, which are in turn governed by a hard-core property intrinsic to any pair potential. The potential beyond this effective hard core is considered relatively weak and can be treated as a perturbation. It is also considered essential to sum all subclasses of diagrams to infinite order. The basic form of a diagrammatic scheme which allows both summation and the determination of the structure and excess entropy is presented, and a statement of universality is derived. The statement has been confirmed within the accuracy of present-day computer simulations, and a possible procedure for calculating both the structure and thermodynamics of every physically conceivable pair potential is presented.

Rosenfeld, Y.↗
NASA NTRS1985

Molecular dynamics test of the Brownian description of Na(+) motion in water

The present paper provides the results of molecular dynamics calculations on a Na(+) ion in aqueous solution. Attention is given to the sodium-oxygen and sodium-hydrogen radial distribution functions, the velocity autocorrelation function for the Na(+) ion, the autocorrelation function of the force on the stationary ion, and the accuracy of Brownian motion assumptions which are basic to hydrodynamic models of ion dyanmics in solution. It is pointed out that the presented calculations provide accurate data for testing theories of ion dynamics in solution. The conducted tests show that it is feasible to calculate Brownian friction constants for ions in aqueous solutions. It is found that for Na(+) under the considered conditions the Brownian mobility is in error by only 60 percent.

Wilson, M. A.↗
NASA NTRS1988

Extended fine structures in the electron energy loss spectrum of InAs

The possibility of using electron energy loss fine structure (EELFS) for the characterization of thin pseudomorphic quantum wells of InAs and GaAs(100) is investigated. It is shown that the EELFS technique can yield reliable radial distribution functions for bulk InAs, provided beam-induced sample degradation is controlled stringently. Additional improvements in the data collection procedures, including better control of the sample condition, are required as well as more detailed work on separating contributions from multiple edges in the data analysis.

Schowengerdt, F. D.↗
NASA NTRS2001

Carbon Nanotubes in Water: MD Simulations of Internal and External Flow, Self Organization

We have developed computational tools, based on particle codes, for molecular dynamics (MD) simulation of carbon nanotubes (CNT) in aqueous environments. The interaction of CNTs with water is envisioned as a prototype for the design of engineering nano-devices, such as artificial sterocillia and molecular biosensors. Large scale simulations involving thousands of water molecules are possible due to our efficient parallel MD code that takes long range electrostatic interactions into account. Since CNTs can be considered as rolled up sheets of graphite, we expect the CNT-water interaction to be similar to the interaction of graphite with water. However, there are fundamental differences between considering graphite and CNTs, since the curvature of CNTs affects their chemical activity and also since capillary effects play an important role for both dynamic and static behaviour of materials inside CNTs. In recent studies Gordillo and Marti described the hydrogen bond structure as well as time dependent properties of water confined in CNTs. We are presenting results from the development of force fields describing the interaction of CNTs and water based on ab-initio quantum mechanical calculations. Furthermore, our results include both water flows external to CNTs and the behaviour of water nanodroplets inside heated CNTs. In the first case (external flows) the hydrophobic behaviour of CNTs is quantified and we analyze structural properties of water in the vicinity of CNTs with diagnostics such as hydrogen bond distribution, water dipole orientation and radial distribution functions. The presence of water leads to attractive forces between CNTs as a result of their hydrophobicity. Through extensive simulations we quantify these attractive forces in terms of the number and separation of the CNT. Results of our simulations involving arrays of CNTs indicate that these exhibit a hydrophobic behaviour that leads to self-organising structures capable of trapping water clusters. In the second case (internal flows) we study the behaviour of water droplets confined inside CNTs. Constant temperature simulations allow us to capture structural properties such as the contact angles and density profiles of the equilibrated drops. By heating and subsequently cooling of the CNT, we are able to measure the evaporation and the condensation rate of the entrapped water.

Jaffe, Richard L.↗
NASA NTRS2006

Direct Observations of Nucleation in a Nondilute Multicomponent Alloy

The chemical pathways leading to gamma'(L1(sub 2)) nucleation from nondilute Ni-5.2 Al-14.2 Cr at. %, gama(fcc), at 873 K are followed with radial distribution functions and isoconcentration surface analyses of direct-space atom-probe tomographic images. Although Cr atoms initially are randomly distributed, a distribution of congruent Ni3Al short-range-order domains (SRO), [R] approx. equals 0.6 nm, results from Al diffusion during quenching. Domain site occupancy develops as their number density increases leading to Al-rich phase separation by gamma'-nucleation, [R]=0.75 nm, after SRO occurs.

Sudbrack, Chantal K.↗
NASA NTRS1983

Radial evolution of ion distribution functions

A survey of solar wind ion velocity distributions and derived parameters (temperature, ion differential speed, heat flux, adiabatic invariants) is presented with emphasis on the heliocentric distance range between 0.3 and 1 AU traversed by the Helios solar probe. The radial evolution of nonthermal features are discussed which are observed to be most pronounced at perihelion. Within the framework of quasilinear plasma theory, wave particle interactions that may shape the ion distributions are considered. Some results of a self consistent model calculation are presented accounting for ion acceleration and heating by resonant momentum and energy exchange with ion cyclotron and magnetosonic waves propagating away from the Sun along the interplanetary magnetic field. Another tentative explanation for the occurrence of large perpendicular proton temperatures is offered in terms of heating by Landau damping of lower hybrid waves.

Marsch, E.↗
NASA NTRS1987

Airborne Visible/Infrared Imaging Spectrometer (AVIRIS) spectrometer design and performance

The development of the Airborne Visible/Infrared Imaging Spectrometer (AVIRIS) has been completed at JPL. This paper outlines the functional requirements of the spectrometer optics subsystem, and describes the spectrometer optical design. The optical subsystem performance is shown in terms of spectral modulation transfer functions, radial energy distributions, and system transmission at selected wavelengths for the four spectrometers. An outline of the spectrometer alignment is included.

Macenka, Steven A.↗
NASA NTRS1988

Airborne Visible/Infrared Imaging Spectrometer (AVIRIS)

The development of the Airborne Visible/Infrared Imaging Spectrometer (AVIRIS) has been completed at JPL. This paper outlines the functional requirements of the spectrometer optics subsystem, and describes the spectrometer optical design. The optical subsystem performance is shown in terms of spectral modulation transfer functions, radial energy distributions, and system transmission at selected wavelengths for the four spectrometers. An outline of the spectrometer alignment is included.

Macenka, Steven A.↗
NASA NTRS2001

The Effect of the Wall Contact and Post-Growth, Cool-Down on Defects in CdTe Crystals Grown By 'Contactless' PVT

To take a maximum advantage of materials processing in microgravity for understanding the effects of gravity, gravity-independent effects should be minimized. In crystal growth, the quality of the grown crystals may depend, among other factors, on their interaction with the walls of the processing container during and after growth, and on the rate of the crystal cool-down at the end of the process. To investigate the above phenomena, a series of CdTe crystal growth processes was carried out. The crystals were grown by physical vapor transport without contact with the side walls of the silica glass ampoules. To eliminate the effect of the seed quality, and to reduce the number of nuclei and related crystal grains, the Low Supersaturation Nucleation technique was applied. The source temperature was 930 C, the undercooling was a few degrees. The crystals, having the diameter of 25 mm, grew at the rate of a few mm per day. The post-growth cool-down to the room temperature was conducted at different rates, and lasted from a few minutes to four days. The crystals were characterized using chemical etching, low temperature luminescence, and Synchrotron White Beam X-ray Topography techniques. The dislocation (etch pit) density was measured and its distribution was analyzed by comparison with Poisson curves and with the Normalized Radial Distribution Correlation Function. In the regions where the crystal is in contact with silica, the materials show a considerable strain field which extends for a few mm or more from the silica-crystal interface. In the reference crystal grown with contact with the ampoule walls, and when the crystals are cooled at the highest rates, the etch pit/dislocation density is in the high 10(exp 5) per square centimeter region. Typical EPD values for lower cool-down rates are in the lower 10(exp 4) per square centimeter region. In some areas the actual dislocation density was about 10(exp 3) per square centimeter or even less. No apparent effect of the cool-down rate on polygonization was observed. Low temperature PL spectra show, that the dominant peak is (D(sup 0), h) and (A(sup 0), e) for samples with low and high dislocation densities, respectively. For low EPD crystals a peak at 1.45 eV with 21 meV phonon replicas was observed and attributed to donor-acceptor pair to neutral copper-acceptor transition. In high EPD crystals this PL structure was not observed, apparently due to the masking effect of the strong contribution from the dislocation band.

Palosz, W.↗
NASA NTRS2001

The Effect of the Wall Contact and Post-Growth C001-Down on Defects in CdTe Crystals Grown by Contactless PVT

In crystal growth, the quality of the final material may depend, among other factors, on its interaction with the walls of the ampoule during and after the growth, and on the rate of the crystal cool-down at the end of ate the process. To investigate the above phenomena, a series of CdTe crystal growth processes was carried out, The crystals were grown by physical vapor transport without contact with the side walls of the silica glass ampoules, applying the Low Supersaturation Nucleation technique. The source temperature was 930 C, the undercooling was a few degrees. The crystals, having the diameter of 25 mm, grew at the rate of a few mm per day. The post-growth cool-down to the room temperature was conducted at different rates, and lasted from a few minutes to four days. The crystals were characterized using chemical etching low temperature luminescence, and Synchrotron White Beam X-ray Topography techniques. The dislocation (etch pit) density was measured and its distribution was analyzed by comparison with Poisson curves and with the Normalized Radial Distribution Correlation Function. It was found that the contact of the crystal with silica leads to a strain field and high (in the 105 sq cm range) dislocation (etch pit) density. Similar defect concentrations were found in crystals subjected to fast post-growth cool-down. Typical EPD values for lower cool-down rates and in regions not affected by wall interactions are in the lower 10(exp 4) sq cm range. In some areas the actual dislocation density was about 10(exp 3) sq cm or even less. No apparent effect of the cool-down rate on polygonization was observed. A fine structure could be discerned in low-temperature PL spectra of crystals with low dislocation density.

Palosz, W.↗