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At least 1,423 records · Page 79
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Benchmark problems for the Mesoscale Multiphysics Phase Field Simulator (MEMPHIS)

This report details the current benchmark results to verify, validate and demonstrate the capabilities of the in-house multi-physics phase-field modeling framework Mesoscale Multiphysics Phase Field Simulator (MEMPHIS) developed at the Center for Integrated Nanotechnologies (CINT). MEMPHIS is a general phase-field capability to model various nanoscience and materials science phenomena related to microstructure evolution. MEMPHIS has been benchmarked against a suite of reported classical phase-field benchmark problems to verify and validate the correctness, accuracy and precision of the models and numerical methods currently implemented into the code.

74 ATOMIC AND MOLECULAR PHYSICS↗
NASA NTRS1978

Characterization of flammability properties of some thermoplastic and thermoset resins

The thermochemical and flammability properties of some thermally stable polymers considered for use in aircraft interiors are described. The properties studied include: (1) thermomechanical properties such as glass transition and melt temperature; (2) dynamic thermogravimetric analysis in anaerobic environment; (3) flammability properties such as oxygen index, flame spread, and smoke evolution; and (4) selected physical properties. The thermoplastic polymers evaluated included polyphenylene sulfide, polyaryl sulfone, 9,9-bis(4-hydroxyphenyl)-fluorene polycarbonate-poly(dimethylsiloxane) and polyether sulfone. The thermoset polymers evaluated included epoxy, bismaleimide, a modified phenolic and polyaromatic melamine resin. These resins were primarily used in the fabrication of glass reinforced prepregs for the construction of experimental panels. Test results and relative rankings of some of the flammability parameters are presented and the relationship of the molecular structure, char yield, and flammability properties of these polymers are discussed.

Kourtides, D. A.↗
NASA NTRS1979

Aerosol particles and the formation of advection fog

A study of numerical simulation of the effects of concentration, particle size, mass of nuclei, and chemical composition on the dynamics of warm fog formation, particularly the formation of advection fog, is presented. This formation is associated with the aerosol particle characteristics, and both macrophysical and microphysical processes are considered. In the macrophysical model, the evolution of wind components, water vapor content, liquid water content, and potential temperature under the influences of vertical turbulent diffusion, turbulent momentum, and turbulent energy transfers are taken into account. In the microphysical model, the supersaturation effect is incorporated with the surface tension and hygroscopic material solution. It is shown that the aerosol particles with the higher number density, larger size nuclei, the heavier nuclei mass, and the higher ratio of the Van't Hoff factor to the molecular weight favor the formation of the lower visibility advection fogs with stronger vertical energy transfer during the nucleation and condensation time period.

Hung, R. J.↗
NASA NTRS1990

The effect of catastrophic collisional fragmentation and diffuse medium accretion on a computational interstellar dust system

The effects of catastrophic collisional fragmentation and diffuse medium accretion on a the interstellar dust system are computed using a Monte Carlo computer model. The Monte Carlo code has as its basis an analytic solution of the bulk chemical evolution of a two-phase interstellar medium, described by Liffman and Clayton (1989). The model is subjected to numerous different interstellar processes as it transfers from one interstellar phase to another. Collisional fragmentation was found to be the dominant physical process that shapes the size spectrum of interstellar dust. It was found that, in the diffuse cloud phase, 90 percent of the refractory material is locked up in the dust grains, primarily due to accretion in the molecular medium. This result is consistent with the observed depletions of silicon. Depletions were found to be affected only slightly by diffuse cloud accretion.

Liffman, Kurt↗
DOE OSTI2025

Potential-Controlled Deposition of Multilayer CO 2 Reduction Catalyst Films onto Silicon Photoelectrodes Demonstrates Thickness-Dependent Catalytic Rates

Covalently attaching molecular catalysts to semiconductor surfaces yields promising hybrid photoelectrode architectures for reducing CO 2 to higher-value carbon products. Polymeric molecular catalyst films have higher loading densities than their monolayer counterparts, promising greater rates of solar fuel production. Using photoassisted diazonium electrografting, multilayered films of a Re(apbpy)(CO) 3 Cl CO 2 -reduction catalyst were attached to low-doped p-type Si (pSi). Parallel characterization of the newly formed films with ellipsometry, XPS, and ICP-MS revealed that catalyst loading increased with increasingly negative applied grafting potentials (Vgraft), providing us an experimental test bed to study the effects of film thickness on photocatalytic performance. Controlled-potential electrolysis experiments showed enhanced CO evolution rates on all photoelectrodes with increasingly negative applied potentials (V app ), with thicker films exhibiting the greatest rates of enhancement. Competitive proton reduction reactions at the Si surface were not strongly linked to V app but dependent on film thickness, with thicker films showing increased CO-to-H 2 production ratios.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1977

The composition of comets

Questions concerning the origin of comets are considered. It is pointed out that the molecular composition of a dense interstellar cloud appears to have exactly the composition needed to produce the observed features of the visible cometary spectrum, which consists mainly of emission bands of unstable free radicals. A working model of cometary structure is discussed together with the classical observations which have led to it. The discussed model was originally described by Whipple (1951). It is emphasized that the model can serve only as a rough guide in efforts to interpret the evolution of cometary behavior. A survey is provided of new techniques which have only recently been applied to cometary observations, taking into account the spectrum of a comet, radio observations, and ultraviolet observations.

Feldman, P. D.↗
NASA NTRS1979

Thermochemical characterization of some thermally stable thermoplastic and thermoset polymers

The thermochemical and flammability properties of some thermally stable polymers considered for use in aircraft interiors are described. The properties studied include: (1) thermomechanical properties such as glass transition and melt temperature; (2) dynamic thermogravimetric analysis in anaerobic environment; (3) flammability properties such as oxygen index, flame spread, and smoke evolution; and (4) selected physical properties. The thermoplastic polymers evaluated include polyphenylene sulfide, polyaryl sulfone, 9,9-bis(4-hydroxyphenyl)-fluorene polycarbonate-poly(dimethylsiloxane) and polyether sulfone. The thermoset polymers evaluated include epoxy, bismaleimide, a modified phenolic, and polyaromatic melamine resin. These resins were primarily used in the fabrication of glass-reinforced prepregs for the construction of experimental panels. Test results and relative rankings of some of the flammability parameters are presented, and the relationship of the molecular structure, char yield, and flammability properties of these polymers are discussed.

Kourtides, D. A.↗
NASA NTRS1987

Cometary MHD and chemistry

An MHD and chemical comet-coma model was developed, applying the computer program of Huebner (1985) for the detailed chemical evolution of a spherically expanding coma and the program of Schmidt and Wegman (1982) and Wegman (1987) for the MHD flow of plasma and magnetic field in a comet to the Giotto-mission data on the ion abundances measured by the HIS ion mass spectrometer. The physics and chemistry of the coma are modeled in great detail, including photoprocesses, gas-phase chemical kinetics, energy balance with a separate electron temperature, multifluid hydrodynamics with a transition to free molecular flow, fast-streaming atomic and molecular hydrogen, counter and cross streaming of the ionized species relative to the neutral species in the coma-solar wind interaction region with momentum exchange by elastic collisions, mass-loading through ion pick-up, and Lorentz forces of the advected magnetic field. The results, both inside and outside of the contact surface, are discussed and compared with the relevant HIS ion mass spectra.

Wegmann, R.↗
NASA NTRS1992

Comets and the origins and evolution of life; Proceedings of the Conference, Univ. of Wisconsin, Eau Claire, Sept. 30-Oct. 2, 1991

Papers are presented on comets and the formation of biochemical compounds on the primitive earth; the cometary origin of carbon, nitrogen, and water on the earth; comets as a possible source of prebiotic molecules; comet impacts and chemical evolution on the bombarded earth; and cometary supply of terrestrial organics (lessons from the K/T and the present epoch). Other papers are on a computational study of radiation chemical processing in comet nuclei, the origin of the polycyclic aromatic hydrocarbons in meteorites, the fate of organic matter during planetary accretion (preliminary studies of the organic chemistry of experimentally shocked Murchison meteorite), recent observations of interstellar molecules (detection of CCO and a limit on H2C3O), terrestrial and extraterrestrial sources of molecular monochirality, and dark matter in the solar system (hydrogen cyanide polymers).

Thomas, Paul J.↗
NASA NTRS1991

Abundances in red giant stars - Nitrogen isotopes in carbon-rich molecular envelopes

Results are presented of millimeter- and submillimeter-wave observations of HCN and HCCCN that were made of the circmustellar envelopes of eight carbon stars, including the two protoplanetary nebulae CRL 618 and CRL 2688. The observations yield a measure of the double ratio (N-14)(C-13)/(N-15)(C-12). Measured C-12/C-13 ratios are used to estimate the N-14/N-15 abundance ratio, with the resulting lower limits in all eight envelopes and possible direct determinations in two envelopes. The two determinations and four of the remaining six lower limits are found to be in excess of the terrestrial value of N-14/N-15 = 272, indicating an evolution of the nitrogen isotope ratio, which is consistent with stellar CNO processing. Observations of thermal SiO (v = 0, J = 2-1) emission show that the Si-29/Si-28 ratio can be determined in carbon stars, and further observations are indicated.

Wannier, P. G.↗
DOE OSTI2024

Photoelectrochemical Proton-Coupled Electron Transfer of TiO 2 Thin Films on Silicon

TiO 2 thin films are often used as protective layers on semiconductors for applications in photovoltaics, molecule–semiconductor hybrid photoelectrodes, and more. Experiments reported here show that TiO 2 thin films on silicon are electrochemically and photoelectrochemically reduced in buffered acetonitrile at potentials relevant to photoelectrocatalysis of CO 2 reduction, N 2 reduction, and H 2 evolution. On both n-type Si and irradiated p-type Si, TiO 2 reduction is proton-coupled with a 1e – :1H + stoichiometry, as demonstrated by the Nernstian dependence of the Ti 4+/3+ E 1/2 on the buffer pK a . Experiments were conducted with and without illumination, and a photovoltage of ∼0.6 V was observed across 20 orders of magnitude in proton activity. The 4 nm films are almost stoichiometrically reduced under mild conditions. The reduced films catalytically transfer protons and electrons to hydrogen atom acceptors, based on cyclic voltammogram, bulk electrolysis, and other mechanistic evidence. TiO 2 /Si thus has the potential to photoelectrochemically generate high-energy H atom carriers. Characterization of the TiO 2 films after reduction reveals restructuring with the formation of islands, rendering TiO 2 films as a potentially poor choice as protecting films or catalyst supports under reducing and protic conditions. Altogether, this work demonstrates that atomic layer deposition TiO 2 films on silicon photoelectrodes undergo both chemical and morphological changes upon application of potentials only modestly negative of RHE in these media. While the results should serve as a cautionary tale for researchers aiming to immobilize molecular monolayers on “protective” metal oxides, the robust proton-coupled electron transfer reactivity of the films introduces opportunities for the photoelectrochemical generation of reactive charge-carrying mediators.

Electrodes↗
DOE OSTI2020

In-situ and In-operando Cobalt Oxidation Studied by Atom Probe Tomography

Heterogeneous catalysis is one of the pillars of the chemical industry and the “green chemistry” concept. However, the sparse understanding of surface mechanisms at molecular scale impedes development of high-performance catalysts and requires development of new tools and methodologies. Cobalt is notably able to dissociate CO 2 into CO(g) and O 2 (g), allowing further conversion to higher value compounds such as long-chain hydrocarbons. Such application leads inevitably to Co surface oxidation. Finally, from its pure form (Co(0)) to oxidized ones (CoO and Co 3 O 4 ) the formation mechanism remains unclear as well as the surface structure evolution and its influence on the chemical reaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1993

IRAS 21391 + 5802 - A study in intermediate mass star formation

We present infrared and millimeter wavelength observations of the cold IRAS source 21391 + 5802 and its associated molecular core. Infrared observations at lambda = 3.5 microns reveal a heavily obscured, central point source which is coincident with a compact lambda = 2.7 mm continuum and C18O emission region. The source radiates about 310 solar luminosities, primarily at FIR wavelengths, suggesting that it is a young stellar object of intermediate mass. The steeply rising spectral energy distribution and the large fraction of the system mass residing in circumstellar material imply that IRAS 21391 + 5802 is in an early stage of evolution. The inferred dust temperature indicates a temperature gradient in the core. A comprehensive model for the surrounding core of dust and gas is devised to match the observed dust continuum emission and multitransition CS emission from this and previous studies. We find a r exp -1.5 +/- 0.2 density gradient consistent with that of a gravitationally evolved core and a total core mass of 380 solar masses. The observed dust emission is most consistent with a lambda exp -1.5 - lambda exp -2 dust emissivity law; for a lambda exp -2 law, the data are best fit by a mass opacity coefficient of 3.6 x 10 exp -3 sq cm/g at lambda = 1.25 mm.

Wilking, Bruce↗
NASA NTRS1995

Stellar models with microscopic diffusion and rotational mixing. 1: Application to the Sun

The Yale stellar evolution code has been modified to include the combined effects of diffusion and rotational mixing on H-1, H-4, and the trace elements He, Li-6, Li-7, and Be-9. The interaction between rotational mixing and diffusion is studied by calculating a number of calibrated solar models. The rotational mixing inhibits the diffusion in the outer parts of the models, leading to a decrease in the envelope diffusion by 25%-50%. Conversely, diffusion leads to gradients in mean molecular weight which can inhibit the rotational mixing. The degree to which gradients in mean molecular weight inhibit the rotational mixing is somewhat uncertain. A comparison with the observed solar oblateness suggests that gradients in the mean molecular weight play a smaller role in inhibiting the rotational mixing than previously believed. This is reinforced by the fact that the model with the standard value for the inhibiting effect of mean molecular weight on the rotational mixing depletes no Li on the main sequence. This is clear in contrast to the observations. A reduction in the inhibiting effect of mean molecular weight gradients by a factor of 10 loads to noticeable main-sequence Li depletion.

Chaboyer, Brian↗
DOE OSTI2024

High Speed Impact Testing of UHMWPE Composite Using Orthogonal Arrays

Abstract Background Ultra high molecular weight polyethylene composites are fiber based composites used in armor applications. While some characterization has been conducted experimentally, this study varies multiple parameters simultaneously to investigate material response under a wide range of conditions. Objective This work focuses on characterizing the response of Dyneema ® HB26 hard laminate composites under high-speed impacts to examine the influence of plate diameter, clamping pressure, and plate spacing on target performance. Additionally, micro Computer Tomography scans are used to nondestructively evaluate the damage evolution in the targets. Methods These scan results are used in concert with more traditional armor performance metrics to evaluate the effect of various parameters using the method of orthogonal array analysis. This technique allows for multiple variables to be investigated in the same test series, saving time and budget while still providing quality results across a range of variables and variable values. Results We conclude that of the parameters investigated, the plate spacing parameter has the largest effect on performance, followed by the plate diameter. Bolt torque was found to not have a significant impact on results, indicating that an edge clamping pressure is not critical to material response. Additionally, by examining the high resolution scans, we can quantify the damage with an effective damage angle and that this angle is a good predictor of performance. Conclusion Finally a damage theory involving the effective bending strength of the plates is discussed as an explanation for all of the results observed in this test series.

Hannah, T. (ORCID:0000000230261362)↗
NASA NTRS1986

Candidate solar-type protostars in nearby molecular cloud cores

IRAS data have been used to examine the vicinity of nearly 100 dense clumps of molecular gas observed in lines of CO and NH3. More than one-third of these molecular cloud 'cores' contain infrared sources that appear to be newly formed, or forming, low mass stars. While about one-third of the infrared sources are associated with visible stars and have properties that resemble T Tauri stars, the remainder of the infrared sources have no optical counterparts and are probably embedded within the molecular cloud itself. These invisible sources lie close to the molecular cloud peaks and have cold, massive shells of material around them. Some of the cores without infrared sources have gas properties similar to those with embedded sources and so may be on the verge of gravitational collapse. The selection of the IRAS sample and its properties are described. The spectral energy distributions of the sources and their nature are discussed along with their physical properties, the properties of cores with and without infrared sources, and the time scale for the evolution of the sources.

Beichman, C. A.↗
NASA NTRS1987

The gas content in starburst galaxies

The results from two large and homogeneous surveys, one in H I, the other in CO, are used for a statistical review of the gaseous properties of bright infrared galaxies. A constant ratio between the thermal FIR radiation and nonthermal radio emission is a universal property of star formation in spiral galaxies. The current rate of star formation in starburst galaxies is found to be 3-20 times larger than in the Milky Way. Galaxies with the higher FIR luminosities and warmer dust, have the larger mass fractions of molecular to atomic interstellar gas, and in some instances, striking deficiencies of neutral hydrogen are found. A statistical blueshift of the optical systemic velocities relative to the radio systemic velocities, may be due to an outward motion of the optical line-emitting gas. From the high rates of star formation, and from the short times required for the depletion of the interstellar gas, it is concluded that the most luminous infrared galaxies represent a brief but important phase in the evolution of some galaxies, when two galaxies merge changing substantially their overall properties.

Mirabel, I. F.↗
NASA NTRS2021

Investigation on the Origins of Comets as Revealed through IR High Resolution Spectroscopy: I. Molecular Abundances

We report and analyze molecular abundances updatedin twenty comets by employingmodern data reduction procedures and molecular models. Using boxplots and scatterplots, we examine how the different molecular species are distributed among the comet population, while by means of pie charts we investigate the relative proportions of these molecular species in each comet. We compare these results with the orbital parametersof the selected targets in order to identify trends related to the dynamical history of each comet. In this way, we identify at least three chemical classes based mainly on relative abundances of CO, CH3OH, CH4, C2H6, HCN and NH3. The combination of relative abundances and orbital parameters is then compared with chemical models of planetary system formation and may offer an alternative approach to investigate the origin and evolution of the material in cometary nuclei.Our study also confirms the need to add more objects to our sample in order to improve the statistics, especially for hyper-volatiles (i.e. CH4and CO) in Jupiter Family comets.

M Lippi↗