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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 1,063 records · Page 59
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

SERS-based ssDNA composition analysis with inhomogeneous peak broadening and reservoir computing

Surface-enhanced Raman spectroscopy employed in conjunction with post-processing machine learning methods is a promising technique for effective data analysis, allowing one to enhance the molecular and chemical composition analysis of information rich DNA molecules. In this work, we report on a room temperature inhomogeneous broadening as a function of the increased adenine concentration and employ this feature to develop one-dimensional and two dimensional chemical composition classification models of 200 long single stranded DNA sequences. Afterwards, we develop a reservoir computing chemical composition classification scheme of the same molecules and demonstrate enhanced performance that does not rely on manual feature identification.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Closing the loop between microstructure and charge transport in conjugated polymers by combining microscopy and simulation

A grand challenge in materials science is to identify the impact of molecular composition and structure across a range of length scales on macroscopic properties. We demonstrate a unified experimental–theoretical framework that coordinates experimental measurements of mesoscale structure with molecular-level physical modeling to bridge multiple scales of physical behavior. Here we apply this framework to understand charge transport in a semiconducting polymer. Spatially-resolved nanodiffraction in a transmission electron microscope is combined with a self-consistent framework of the polymer chain statistics to yield a detailed picture of the polymer microstructure ranging from the molecular to device relevant scale. Using these data as inputs for charge transport calculations, the combined multiscale approach highlights the underrepresented role of defects in existing transport models. Short-range transport is shown to be more chaotic than is often pictured, with the drift velocity accounting for a small portion of overall charge motion. Local transport is sensitive to the alignment and geometry of polymer chains. At longer length scales, large domains and gradual grain boundaries funnel charges preferentially to certain regions, creating inhomogeneous charge distributions. While alignment generally improves mobility, these funneling effects negatively impact mobility. The microstructure is modified in silico to explore possible design rules, showing chain stiffness and alignment to be beneficial while local homogeneity has no positive effect. This combined approach creates a flexible and extensible pipeline for analyzing multiscale functional properties and a general strategy for extending the accesible length scales of experimental and theoretical probes by harnessing their combined strengths.

42 ENGINEERING↗
DOE OSTI2023

Quantum spin ice response to a magnetic field in the dipole-octupole pyrochlore Ce 2 Zr 2 O 7

The pyrochlore magnet Ce 2 Zr 2 O 7 has attracted much attention as a quantum spin ice candidate whose novelty derives in part from the dipolar-octupolar nature of the Ce 3+ pseudospin-1/2 degrees of freedom it possesses. We report heat capacity measurements on single crystal samples of Ce 2 Zr 2 O 7 down to T~0.1K in a magnetic field along the [$1,\bar{1},0$] direction. These measurements show that the broad hump in the zero-field heat capacity moves higher in temperature with increasing field strength and is split into two separate humps by the [$1,\bar{1},0$] magnetic field at ~2T. These separate features are due to the decomposition of the pyrochlore lattice into effectively decoupled chains for fields in this direction: One set of chains (α chains) is polarized by the field while the other (β chains) remains free. This situation is similar to that observed in the classical spin ices Ho 2 Ti 2 O 7 and Dy 2 Ti 2 O 7 , but with the twist that here the strong transverse exchange interactions produce substantial quantum effects. Our theoretical modeling suggests that the β chains are close to a critical state, with nearly-gapless excitations. We also report elastic and inelastic neutron scattering measurements on single crystal Ce 2 Zr 2 O 7 in [$1,\bar{1},0$] and [0,0,1] magnetic fields at temperatures down to T=0.03K. The elastic scattering behaves consistently with the formation of independent chains for a [$1,\bar{1},0$] field, while the [0,0,1] field produces a single field-induced elastic magnetic Bragg peak at (0,2,0) and equivalent wavevectors, indicating a polarized spin ice state for fields above ~3T. For both [$1,\bar{1},0$] and [0,0,1] magnetic fields, our inelastic neutron scattering results show an approximately dispersionless continuum of scattering that increases in both energy and intensity with increasing field strength. By modeling the complete set of experimental data using numerical linked cluster and semiclassical molecular dynamics calculations, we demonstrate the dominantly multipolar nature of the exchange interactions in Ce 2 Zr 2 O 7 and the smallness of the parameter θ, which controls the mixing between dipolar and octupolar degrees of freedom. Finally, these results support previous estimates of the microscopic exchange parameters and place strong constraints on the theoretical description of this prominent spin ice candidate.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Unraveling the intrinsic atomic physics behind x-ray absorption line shifts in warm dense silicon plasmas

Here, we present a novel free-energy density functional theory (DFT)-based methodology for optical property calculations of warm dense matter to cover a wide range of thermodynamic conditions and photon energies including the entire x-ray range. It uses Mermin–Kohn–Sham density functional theory with exchange-correlation (XC) thermal effects taken into account via a fully temperature dependent generalized gradient approximation XC functional. The methodology incorporates a combination of the ab initio molecular dynamics (AIMD) snapshotted Kubo–Greenwood optic data with a single-atom in simulation cell calculations to close the photon energy gap between the L and K edges and extend the K-edge tail toward many-keV photon energies. This gap arises in the standard scheme due to a prohibitively large number of bands required for the Kubo–Greenwood calculations with AIMD snapshots. Kubo–Greenwood data on snapshots provide an accurate description of optic properties at low photon frequencies slightly beyond the L-edge and x-ray absorption near edges structure (XANES) spectra, while data from periodic calculations with single atoms cover the tail regions beyond the edges. To demonstrate its applicability to mid-Z materials where the standard DFT-based approach is not computationally feasible, we have applied it to opacity calculations of warm dense silicon plasmas. These first-principles calculations revealed a very interesting phenomon of red-to-blue shift in K–L (1s → 2p) and K-edge absorptions along both isotherm and isochore, which are absent in most continuum-lowering models of traditional plasma physics. This new physics phenomenon can be attributed to the underlying competition between the screening of deeply bound core electrons and the screening of outer-shell electrons caused by warm-dense-plasma conditions. We further demonstrate that the ratio of 1s → 2p to the K-edge x-ray absorptions can be used to characterize warm-dense-plasma conditions. Eventually, based on our absorption calculations, we have established a first-principles opacity table (FPOT) for silicon in a wide range of material densities and temperatures.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Dimensionality-Mediated Semimetal-Semiconductor Transition in Ultrathin PtTe 2 Films

Platinum ditelluride (PtTe2), a type-II Dirac semimetal, remains semimetallic in ultrathin films down to just two tri-atomic layers (TLs) with a negative gap of -0.36 eV. Further reduction of the film thickness to a single TL induces a Lifshitz electronic transition to a semiconductor with a large positive gap of +0.79 eV. This transition is evidenced by experimental band structure mapping of films prepared by layer-resolved molecular beam epitaxy, and by comparing the data to first-principles calculations using a hybrid functional. The results demonstrate a novel electronic transition at the two-dimensional limit through film thickness control.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Analysis of Microbial Communities as Indicators of Microbially Induced Corrosion Potential in Stainless Steel Piping

The 200 West Area Pump-and-Treat (200W P&T) facility is part of the final remedy decision for the 200 ZP-1 Operable Unit (OU) and is the interim remedial action for 200-UP-1 OU at the Hanford Site. The facility also treats water from other sources across the site, including 200-DV-1 OU perched water, groundwater from the 200-BP-5 OU, and leachate from the Environmental Restoration Disposal Facility. The facility originally operated a biological treatment process for nitrate that resulted in systemic biofouling and loss of injection well capacity, requiring frequent and costly well rehabilitation. Biofouling has also contributed to corrosion of welds and pitting of stainless-steel piping at the facility. The biological treatment for nitrate was suspended at the end of 2019 calendar year to eliminate negative impacts from biological treatments which improve facility operations and treatment of carbon tetrachloride. Evaluation of the 200W P&T facility’s response to operational improvements, specifically the suspension of the biological treatment, provides information on the potential for continued microbially induced corrosion (MIC). To this end, historical data sets (2015-2017) were compared with molecular biological analyses of 200W P&T water samples from 2018-2020 to quantify trends in total microbial biomass and specific microbial indicator species (iron, sulfate, nitrate, and manganese reducing bacteria) known to cause and enhance metal corrosion. Results showed unequivocal reductions (in excess of 90%) in all microbiological indicators measured following the suspension of the biological treatment. Although abundance measurements for all corrosive MIC populations initially declined after removal of the treatment system, nitrate-reducing bacteria (nirK) and sulfate-reducing bacteria remain highly abundant in the system, an order of magnitude higher than the number of cells present prior to the removal of the biological treatment system [5.14e (1.4) cells/L, vs. 1.14e (0.07) cells/L, reported as average (±SD) for n=3]. In addition, there was an unexpected inflection point in 2019 where all microbial indicators increased unexpectedly in abundance in 2020 by as much as two orders of magnitude compared to 2019 samples. Given the limited number of water samples available for this analysis, the cause of the increase in microbial indicators post-biological treatment has not yet been determined. Systematic sampling of the facility for continued monitoring is recommended so that the responses of MIC populations can be evaluated to ensure that further corrosion is avoided, allowing the 200W P&T facility to operate safely and efficiently at design capacity.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
NASA NTRS1973

Role of pressure transients in the detection and identification of lunar surface gas sources.

The dynamic behavior of neutral gases emitted from lunar surface sources is investigated. Pressure transients to be expected from several types of possible lunar surface sources are constructed. An approximate method is developed to estimate the source-sensor separation distance and the amount of effluent release. The case for which the source location and effluent molecular weight can be determined from ancillary data is discussed. It is shown that, if such data are available, pressure transients detected by either Apollo lunar surface experiment package ion spectrometers or cold cathode gages can be used to determine the release rate and the total amount of effluent release from the source.

Hall, F. G.↗
NASA NTRS1976

Interior structure of Jupiter - Theory of gravity sounding

Using relatively simple interior models and a fourth-order theory of figures, it is found that there are basically two extremes of interior structure which agree with current gravity data. One extreme is a 'solar'-composition envelope with 10 to 15 earth masses of heavy material in a core; the other extreme has nearly uniform 'solar' composition but with approximately an additional 30 earth masses of heavy material distributed essentially uniformly. Thus, Jupiter is not of 'solar' composition. It is shown how additional gravity data and improvement in knowledge of the molecular hydrogen equation of state will permit a significant reduction in the number of possible models.

Hubbard, W. B.↗
NASA NTRS1977

Observations of the O2 column density between 120 and 70 km and absorption cross section in the vicinity of H Lyman alpha

From solar spectra obtained during the re-entry of Calroc 4 the optical depth of the atmosphere in the wavelength interval 1213-1219 A has been obtained for altitudes between about 120 and 70 km. The data are consistent with the interpretation that molecular oxygen is the primary absorbing species under these conditions if the values of the O2 cross section in the 1216.2- to 1217.2-A region are approximately those of Ogawa (1968) and the O2 column densities in the 80-km region are approximately those derived from the 8-0 and 11-0 Schumann-Runge bands observed during the same flight.

Prinz, D. K.↗
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 NTRS1983

Direct nuclear-powered lasers

The development of direct nuclear pumped lasers is reviewed. Theoretical and experimental investigations of various methods of converting the energy of nuclear fission fragments to laser power are summarized. The development of direct nuclear pumped lasers was achieved. The basic processes involved in the production of a plasma by nuclear radiation were studied. Significant progress was accomplished in this area and a large amount of basic data on plasma formation and atomic and molecular processes leading to population inversions is available.

Jalufka, N. W.↗
NASA NTRS1984

An analysis of return flux from the Space Shuttle Orbiter RCS engines

The return flux from the Space Shuttle Orbiter reaction control system (RCS) engines to sensors in the open payload bay has been analyzed on the basis of Shuttle/Payload Contamination Evaluation (SPACE II) model predictions and orbital flight measurements. Model data are presented showing the variations of molecular return flux values with Orbiter orientation and instrument direction. The effects of multiple molecular collisions within RCS engine plumes and in their vicinity are discussed. These collisions significantly influence the amount of plume molecules returning to payload instruments and, therefore, the amount of contaminants received.

Ehlers, H. K. F.↗
NASA NTRS1985

Charge transfer complexes of certain aromatic polyimides

By electron spectroscopy it was shown that aromatic polyimides containing electron-donor residues of diamines -C6H4-X-C6H-(X=NH, NCH3, NC6H5, O, S, and CH2) form charge transfer complexes with low-molecular-weight electron acceptors. Based on the data obtained, the hypothesis was advanced that the coloration of the polyimides per se is due to the formation of charge transfer complexes between the electron-acceptor imide fragments and the electron-donor residues of the diamines.

Gordina, T. A.↗
NASA NTRS1988

Effect of Transition Aerodynamics on Aeroassist Flight Experiment Trajectories

Various transition methods are used here to study the viscous effects encountered in low density, hypersonic flight, through the transition from free molecular to continuum flow. Methods utilizing Viking data, Shuttle Orbiter data, a Potter number parameter, and a Shock Reynolds number were implemented in the Program to Optimize Simulated Trajectories (POST). Simulations of the Aeroassist Flight Experiment (AFE) using open loop guidance were used to assess the aerodynamic performance of the vehicle. A bank angle was found for each transition method that would result in a 200 nautical-mile apogee. Once this was done, the open loop guidance was replaced by the proposed guidance algorithm for the AFE. Simulations were again conducted using that guidance and the different transitions for comparison. For the gains used, the guidance system showed some sensitivity in apogee altitude to the transition method assumed, but the guidance was able to successfully complete the mission.

Minier, Elizabeth A.↗
NASA NTRS1988

Mass transport phenomena between bubbles and dissolved gases in liquids under reduced gravity conditions

The experimental and analytical work that was done to establish justification and feasibility for a shuttle middeck experiment involving mass transfer between a gas bubble and a liquid is described. The experiment involves the observation and measurement of the dissolution of an isolated immobile gas bubble of specified size and composition in a thermostatted solvent liquid of known concentration in the reduced gravity environment of earth orbit. Methods to generate and deploy the bubble were successful both in normal gravity using mutually buoyant fluids and under reduced gravity conditions in the NASA Lear Jet. Initialization of the experiment with a bubble of a prescribed size and composition in a liquid of known concentration was accomplished using the concept of unstable equilibrium. Subsequent bubble dissolution or growth is obtained by a step increase or decrease in the liquid pressure. A numerical model was developed which simulates the bubble dynamics and can be used to determine molecular parameters by comparison with the experimental data. The primary objective of the experiment is the elimination of convective effects that occur in normal gravity.

Dewitt, Kenneth J.↗
NASA NTRS1988

Mass transport phenomena between bubbles and dissolved gases in liquids under reduced gravity conditions

This paper will describe the experimental and analytical work that has been done to establish justification and feasibility for a Shuttle mid-deck experiment involving mass transfer between a gas bubble and a liquid. The experiment involves the observation and measurement of the dissolution of an isolated, immobile gas bubble of specified size and composition in a thermostatted solvent liquid of known concentration in the reduced gravity environment of earth orbit. Methods to generate and deploy the bubble have been successful both in normal gravity using mutually buoyant fluids and under reduced gravity conditions in the NASA Lear Jet. Initialization of the experiment with a bubble of a prescribed size and composition in a liquid of known concentration has been accomplished using the concept of unstable equilibrium. Subsequent bubble dissolution or growth is obtained by a step increase or decrease in the liquid pressure. A numerical model has been developed which simulates the bubble dynamics and can be used to determine molecular parameters by comparison with the experimental data. The primary objective of the experiment is the elimination of convective effects that occur in normal gravity. The results will yield information on transport under conditions of pure diffusion.

Dewitt, Kenneth J.↗