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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 253 records · Page 14
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Is the Local Ion Density Sufficient to Drive NaCl Nucleation from the Melt and Aqueous Solution?

Even though nucleation is ubiquitous in different science and engineering problems, investigating nucleation is extremely difficult due to the complicated ranges of time and length scales involved. In this work, we simulate NaCl nucleation in both molten and aqueous environments using enhanced sampling of all-atom molecular dynamics with deep-learning-based estimation of reaction coordinates. By incorporating various structural order parameters and learning the reaction coordinate as a function thereof, we achieve significantly improved sampling relative to traditional ad hoc descriptions of what drives nucleation, particularly in an aqueous medium. Our results reveal a one-step nucleation mechanism in both environments, with reaction coordinate analysis highlighting the importance of local ion density in distinguishing solid and liquid states. However, although fluctuations in the local ion density are necessary to drive nucleation, they are not sufficient. Our analysis shows that near the transition states, descriptors such as enthalpy and local structure become crucial. Furthermore, our protocol proposed here enables robust nucleation analysis and phase sampling and could offer insights into nucleation mechanisms for generic small molecules in different environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Internal Conversion between Bright (1 1 B $^+_u$) and Dark (21 A $^-_g$) States in s- trans -Butadiene and s- trans -Hexatriene

Internal conversion (IC) between the two lowest singlet excited states, 1 1 B$_u^+$ and 2 1 A$_g^–$, of s-trans-butadiene and s-trans-hexatriene is investigated using a series of single- and multi- reference wave function and density functional theory (DFT) methodologies. Three independent types of the equation-of-motion coupled-cluster (EOMCC) theory capable of providing an accurate and balanced description of one- as well as two-electron transitions, abbreviated as δ-CR-EOMCC(2,3), DIP-EOMCC(4h2p){N o }, and DEA-EOMCC(4p2h){N u } or DEA-EOMCC(3p1h,4p2h){N u }, consistently predict that the 1 1 B$_u^+$/2 1 A$_g^–$ crossing in both molecules occurs along the bond length alternation coordinate. However, the analogous 1 1 B$_u^+$ and 2 1 A$_g^–$ potentials obtained with some multireference approaches, such as CASSCF and MRCIS(D), as well as with the linear-response formulation of time-dependent DFT (TDDFT), do not cross. Hence, caution needs to be exercised when studying the low-lying singlet excited states of polyenes with conventional multiconfigurational methods and TDDFT. The multistate many-body perturbation theory methods, such as XMCQDPT 2 , do correctly reproduce the curve crossing. Among the simplest and least expensive computational methodologies, the DFT approaches that incorporate the contributions of doubly excited configurations, abbreviated as MRSF (mixed reference spin-flip) TDDFT and SSR( 4,4 ), accurately reproduce our best EOMCC results. This is highly promising for nonadiabatic molecular dynamics simulations in larger systems.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Influence of fourth-order vibrational corrections on semi-experimental (reSE) structures of linear molecules

Semi-experimental structures (reSE) are derived from experimental ground state rotational constants combined with theoretical vibrational corrections. They permit a meaningful comparison with equilibrium structures based on high-level ab initio calculations. Typically, the vibrational corrections are evaluated with second-order vibrational perturbation theory (VPT2). The amount of error introduced by this approximation is generally thought to be small; however, it has not been thoroughly quantified. Herein, we assess the accuracy of theoretical vibrational corrections by extending the treatment to fourth order (VPT4) for a series of small linear molecules. Typical corrections to bond distances are on the order of 10−5 Å. Larger corrections, nearly 0.0002 Å, are obtained to the bond lengths of NCCN and CNCN. A borderline case is CCCO, which will likely require variational computations for a satisfactory answer. Treatment of vibrational effects beyond VPT2 will thus be important when one wishes to know bond distances confidently to four decimal places (10−4 Å). Certain molecules with shallow bending potentials, e.g., HOC+, are not amenable to a VPT2 description and are not improved by VPT4.

Chemistry↗
NASA NTRS1978

Viscosity of nitrogen near the critical point

The formulation of a quantitative description of the critical enhancement in the shear viscosity of fluids near the gas-liquid critical point is considered. The critical point is a point of marginal thermodynamic stability. In the vicinity of the critical point, large-scale density fluctuations are present in the fluid. The critical enhancement of the transport properties is related to the correlation length. The correlation length is related to the compressibility, thus providing consistency between the equations for the transport properties and the equation of state in the critical region. The critical region parameters for nitrogen are presented in a table. It is found that the critical viscosity enhancement observed by Zozulya and Blagoi (1974) for nitrogen is consistent with current theoretical predictions

Basu, R. S.↗
NASA NTRS1982

Galaxy clusters with multiple components. I - The dynamics of Abell 98

The nature and evolution of rich galaxy clusters containing multiple condensations is studied. Velocities for 13 members of A98 are presented and the determination of dynamical properties of the individual subclusters is substantially improved. The application of techniques for quantifying gravitational scale lengths are stressed without invocation of the symmetry arguments demanded by the usual parameter fitting procedures. The entire A98 cluster is modeled as a two-body system. The probability that A98 is bound is found to be 98 percent. From this model and the results of previous N-body simulations, it is shown that the most likely description of the system is that it reached maximum expansion about 3.5 billion years ago and is presently in a state of collapse. The subclusters will merge in another three billion years.

Beers, T. C.↗
DOE OSTI2025

Topological Phenomena in Artificial Quantum Materials Revealed by Local Chern Markers

A striking example of frustration in physics is Hofstadter’s butterfly, a fractal structure that emerges from the competition between a crystal’s lattice periodicity and the magnetic length of an applied field. Current methods for predicting the topological invariants associated with Hofstadter’s butterfly are challenging or impossible to apply to a range of materials, including those that are disordered or lack a bulk spectral gap. Here, in this work, we demonstrate a framework for predicting a material’s local Chern markers using its position-space description and validate it against experimental observations of quantum transport in artificial graphene in a semiconductor heterostructure, inherently accounting for fabrication disorder strong enough to close the bulk spectral gap. By resolving local changes in the system’s topology, we reveal the topological origins of antidot-localized states that appear in artificial graphene in the presence of a magnetic field. Moreover, we show the breadth of this framework by simulating how Hofstadter’s butterfly emerges from an initially unpatterned 2D electron gas as the system’s potential strength is increased and predict that artificial graphene becomes a topological insulator at the critical magnetic field. Overall, we anticipate that a position-space approach to determine a material’s Chern invariant without requiring prior knowledge of its occupied states or bulk spectral gaps will enable a broad array of fundamental inquiries and provide a novel route to material discovery, especially in metallic, aperiodic, and disordered systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
NASA NTRS1985

Impurities in silicon solar cells

Metallic impurities, both singly and in combinations, affect the performance of silicon solar cells. Czochralski silicon web crystals were grown with controlled additions of secondary impurities. The primary electrical dopants were boron and phosphorus. The silicon test ingots were grown under controlled and carefully monitored conditions from high-purity charge and dopant material to minimize unintentional contamination. Following growth, each crystal was characterized by chemical, microstructural, electrical, and solar cell tests to provide a detailed and internally consistent description of the relationships between silicon impurity concentration and solar cell performance. Deep-level spectroscopy measurements were used to measure impurity concentrations at levels below the detectability of other techniques and to study thermally-induced changes in impurity activity. For the majority of contaminants, impurity-induced performance loss is due to a reduction of the base diffusion length. From these observations, a semi-empirical model which predicts cell performance as a function of metal impurity concentration was formulated. The model was then used successfully to predict the behavior of solar cells bearing as many as 11 different impurities.

Hopkins, R. H.↗
NASA NTRS2007

Boundary Layer Receptivity to Weak Freestream Turbulence

The experimental configuration is shown. The tunnel is about 8 ft. long by 2 ft. square. In most cases the wind speed is set to 11.6 m/s. Three different plates are used. Each is a quarter-inch thick, extends wall-to-wall, and has a semi-elliptical leading edge. The two extremes in bluntness are shown, being half a 14:1 ellipse and half a 5:1 ellipse. The plate surface pressure is uniform to better than 0.01 q, except near the leading edge, or whenever a condition of lift is intentionally applied to the plate. Turbulence is created in the setting chamber by means of eight 1/16-inch hypodermic tubes stretched normal to the flow and pressurized at any controlled value up to 6 psi. Each has twenty-one 0.006-inch holes spaced at 1-inch intervals along its mid-section of length, and directed upwind. The tubes are spaced vertically at 1.25-inch intervals. The turbulence so created is carried to the test section, where it is found to be spatially uniform over a suitably large cross-sectional area and axial length. Fig. 2 presents spectra of the steam turbulence in the empty tunnel for jet-array pressures of 1 psi to 6 psi. The T-S range extends between 80 and 150 Hz, approximately, for the present conditions. The primary method of fluctuation measurement is by use of microphones installed on the reverse side of the plate. A description of the method and its advantages has been given in AIAA 90-1504. Mean and fluctuating flow measurements are also made by means of various hot-wire probes and rakes carried on a computer-controlled x-y-z traverse mechanism. Fig. 3 shows the layout of a four-foot plate carrying 64 microphoned, the outputs of which are digitized simultaneously. The location of a single driver used for creating controlled T-S packets is also indicated.

Kendall, J. M.↗
NASA NTRS1993

Analytical description of the breakup of liquid jets in air

A viscous or inviscid cylindrical jet with surface tension in a vacuum tends to pinch due to the mechanism of capillary instability. Similarity solutions are constructed which describe this phenomenon as a critical time is encountered, for two physically distinct cases: inviscid jets governed by the Euler equations and highly viscous jets governed by the Stokes equations. In both cases the only assumption imposed is that at the time of pinching the jet shape has a radial length scale which is smaller than the axial length scale. For the inviscid case, we show that our solution corresponds exactly to one member of the one-parameter family of solutions obtained from slender jet theories and the shape of the jet is locally concave at breakup. For highly viscous jets our theory predicts local shapes which are monotonic increasing or decreasing indicating the formation of a mother drop connected to the jet by a thin fluid tube. This qualitative behavior is in complete agreement with both direct numerical simulations and experimental observations.

Papageorgiou, Demetrios T.↗
NASA NTRS1980

The Pioneer Venus Orbiter plasma wave investigation

The Pioneer Venus plasma wave instrument has a self-contained balanced electric dipole (effective length = 0.75 m) and a 4-channel spectrum analyzer (30% bandwidth filters with center frequencies at 100 Hz, 730 Hz, and 30 kHz). The channels are continuously active and the highest Orbiter telemetry rate (2048 bits/sec) yields 4 spectral scans/sec. The total mass of 0.55 kg includes the electronics, the antenna, and the antenna deployment mechanism. This report contains a brief description of the instrument design and a discussion of the in-flight performance.

Scarf, F. L.↗
NASA NTRS1983

Recent applications of a laser velocimeter in the Langley 4by 7-meter Wind Tunnel

A long focal length laser velocimeter (LV) has become a production measurement tool in the Langley 4- by 7-Meter Tunnel. Two recent applications of the LV include flowfield measurements: (1) in the wake of a helicopter, and (2) around the wing of an aspect-ratio (AR) 7 wing-body model. A discussion of these two applications is provided along with a description of the flowfields in terms of the mean velocities and turbulence intensities.

Sellers, W. L., III↗
NASA NTRS1984

A new dimension in space experimentation

Based on the Space Shuttle's ability to place the Long Duration Exposure Facility (LDEF) in space and later retrieve it, a new opportunity for scientific exploration in space is studied. The LDEF which is scheduled to be placed in orbit in 1984 and returned to earth after one year in space is described. It is a large unmanned facility 9 m in length and 4 m in diameter and flying at an 482 km orbit. It is pointed out that the LDEF allows investigators to have their experiments returned to them for in-depth analysis, eliminates the need for complex systems to transmit data to earth, does not require propulsion equipment, and increases the kinds of experiments that can be performed. A description is given for each of the five categories of the experiments provided by the LDEF: (1) evaluation of the impact of space environments on materials used for thermal coatings on polymer-matrix composites, on optics, and on quartz-crystal oscillators; (2) experiments with unique heat pipe systems having the goal to achieve temperature control of + or - 6 F; (3) evaluation of solar array materials; (4) growth of single crystals of lead sulfite, calcium carbonate, and synthetic metals; and (5) scientific experiments to determine the chemistry of micrometeoroids and to identify isotopes in interstellar gas and ultra-heavy cosmic ray nuclei. Finally, the project SEEDS (Space Exposed Experiment Developed for Students) which experiments with tomato seeds behavior in zero gravity is discussed.

Sandy, M. L.↗
NASA NTRS2011

Supersonic/Hypersonic Correlations for In-Cavity Transition and Heating Augmentation

Laminar-entry cavity heating data with a non-laminar boundary layer exit flow have been retrieved from the database developed at Mach 6 and 10 in air on large flat plate models for the Space Shuttle Return-To-Flight Program. Building on previously published fully laminar and fully turbulent analysis methods, new descriptive correlations of the in-cavity floor-averaged heating and endwall maximum heating have been developed for transitional-to-turbulent exit flow. These new local-cavity correlations provide the expected flow and geometry conditions for transition onset; they provide the incremental heating augmentation induced by transitional flow; and, they provide the transitional-to-turbulent exit cavity length. Furthermore, they provide an upper application limit for the previously developed fully-laminar heating correlations. An example is provided that demonstrates simplicity of application. Heating augmentation factors of 12 and 3 above the fully laminar values are shown to exist on the cavity floor and endwall, respectively, if the flow exits in fully tripped-to-turbulent boundary layer state. Cavity floor heating data in geometries installed on the windward surface of 0.075-scale Shuttle wind tunnel models have also been retrieved from the boundary layer transition database developed for the Return-To-Flight Program. These data were independently acquired at Mach 6 and Mach 10 in air, and at Mach 6 in CF4. The correlation parameters for the floor-averaged heating have been developed and they offer an exceptionally positive comparison to previously developed laminar-cavity heating correlations. Non-laminar increments have been extracted from the Shuttle data and they fall on the newly developed transitional in-cavity correlations, and they are bounded by the 95% correlation prediction limits. Because the ratio of specific heats changes along the re-entry trajectory, turning angle into a cavity and boundary layer flow properties may be affected, raising concerns regarding the application validity of the heating augmentation predictions.

Everhart, Joel L.↗
DOE OSTI2024

Random Circuits in the Black Hole Interior

In this paper, we present a quantitative holographic relation between a microscopic measure of randomness and the geometric length of the wormhole in the black hole interior. To this end, we perturb an AdS black hole with Brownian semiclassical sources, implementing the continuous version of a random quantum circuit for the black hole. We use the random circuit to prepare ensembles of states of the black hole whose semiclassical duals contain Einstein-Rosen (ER) caterpillars: long cylindrical wormholes with large numbers of matter inhomogeneities, of linearly growing length with the circuit time. In this setup, we show semiclassically that the ensemble of ER caterpillars of average length $k\ell_Δ$ and matter correlation scale $\ell_Δ$ forms an approximate quantum state $k$-design of the black hole. At exponentially long circuit times, the ensemble of ER caterpillars becomes polynomial-copy indistinguishable from a collection of random states of the black hole. We comment on the implications of these results for holographic circuit complexity and for the holographic description of the black hole interior.

FOS: Physical sciences↗
NASA NTRS1973

Survey of the seasonal snow cover in Alaska

The author has identified the following significant results. ERTS-1 data are used together with synoptic-climatological data to describe the buildup of the seasonal snow and ice covers in a north-south transect of a total length of about 1250 km across Alaska. It has been demonstrated that the ERTS-1 data may, under favorable conditions, be used for accurate mapping of snow lines in high mountain regions. The analysis shows that especially in the Brooks Range and on the Arctic Slope where snow covers generally are relatively thin, the ERTS-1 scenes can be useful for qualitative descriptions of the snow and ice covers over wide expanses. The onset and retreat of the seasonal snow cover are sensitive indicators of climatic fluctuations and the ERTS-1 data offers a possibility to record variations of the snow and ice buildup from year to year in a practical and informative way, which should be especially useful for studies of climatic trends. This is particularly true in Alaska where the density of the station network is too low to permit interpolations between the stations.

Weller, G. E.↗
DOE OSTI2024

Experimental evidence for the two-path description of neutron spin echo

Here, we describe an experiment that strongly supports a two-path interferometric model in which the spin-up and spin-down components of each neutron propagate coherently along spatially separated parallel paths in a typical neutron spin-echo small-angle scattering (SESANS) experiment. Specifically, we show that the usual semi-classical, single-path treatment of Larmor precession of a polarized neutron in an external magnetic field predicts a damping as a function of the spin-echo length of the SESANS signal obtained with a periodic phase grating when the transverse width of the neutron wave packet is finite. However, no such damping is observed experimentally, implying either that the Larmor model is incorrect or that the transverse extent of the wave packet is very large. In contrast, we demonstrate theoretically that a quantum-mechanical interferometric model in which the two mode-entangled (i.e., intraparticle entangled) spin states of a single neutron are separated in space when they interact with the grating accurately predicts the measured SESANS signal, which is independent of the wave packet width.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Implementation of a self-consistent slab model of bilayer structure in the SasView suite

Slab models are simple and useful structural descriptions which have long been used to describe lyotropic lamellar phases, such as lipid bilayers. Typically, slab models assume a midline symmetry and break a bilayer structure into three pieces, a central solvent-free core and two symmetric outer layers composed of the soluble portion of the amphiphile and associated solvent. This breakdown matches reasonably well to the distribution of neutron scattering length density and therefore is a convenient and common approach for the treatment of small-angle scattering data. Here, an implementation of this model within the SasView software suite is reported. The implementation is intended to provide physical consistency through the area per amphiphile molecule and number of solvent molecules included within the solvent-exposed outer layer. The proper use of this model requires knowledge of (or good estimates for) the amphiphile and solvent molecule volume and atomic composition, ultimately providing a self-consistent data treatment with only two free parameters: the lateral area per amphiphile molecule and the number of solvent molecules included in the outer region per amphiphile molecule. Here, the use of this code is demonstrated in the fitting of standard lipid bilayer data sets, obtaining structural parameters consistent with prior literature and illustrating the typical and ideal cases of fitting for neutron scattering data obtained using single or multiple contrast conditions. While demonstrated here for lipid bilayers, this model is intended for general application to block copolymers, surfactants, and other lyotropic lamellar phase structures for which a slab model is able to reasonably estimate the neutron scattering length density/electron-density profile of inner and outer layers of the lamellae.

36 MATERIALS SCIENCE↗
NASA NTRS1978

Standard Molded Composite Rocket Pyrogen Igniter - A progress report

The pyrogen igniter has the function to furnish a controlled, high temperature, high pressure gas to ignite solid propellant surfaces in a rocket motor. Present pyrogens consist of numerous inert components. The Standard Molded Pyrogen Igniter (SMPI) consists of three basic parts, a cap with several integrally molded features, an ignition pellet retainer plate, and a tube with additional integrally molded features. A description is presented of an investigation which indicates that the SMPI concept is a viable approach to the design and manufacture of pyrogen igniters for solid propellant rocket motors. For some applications, combining the structural and thermal properties of molded composites can result in the manufacture of lighter assemblies at considerable cost reduction. It is demonstrated that high strength, thin walled tubes with high length to diameter ratios can be fabricated from reinforced plastic molding compound using the displacement compression process.

Lucy, M. H.↗