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At least 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Ultrafast lattice disordering can be accelerated by electronic collisional forces

In the prevalent picture of ultrafast structural phase transitions, the atomic motion occurs in a slowly varying potential energy surface determined adiabatically by the fast electrons. However, this ignores non-conservative forces caused by electron-lattice collisions, which can significantly influence atomic motion. Most ultrafast techniques only probe the average structure and are less sensitive to random displacements, and therefore do not detect the role played by non-conservative forces in phase transitions. Here we show that the lattice dynamics of the prototypical insulator-to-metal transition of VO 2 cannot be described by a potential energy alone. We use the sample temperature to control the preexisting lattice disorder before ultrafast photoexcitation across the phase transition and our ultrafast diffuse scattering experiments show that the fluctuations characteristic of the rutile metal develop equally fast (120 fs) at initial temperatures of 100 K and 300 K. This indicates that additional non-conservative forces are responsible for the increased lattice disorder. In conclusion, these results highlight the need for more sophisticated descriptions of ultrafast phenomena beyond the Born-Oppenheimer approximation as well as ultrafast probes of spatial fluctuations beyond the average unit cell measured by diffraction.

36 MATERIALS SCIENCE↗
NASA NTRS1976

Combustion contribution to noise in jet engines

The relative importance of combustion as a source of noise in a flow regime representative of a subsonic jet engine exhaust was investigated. The combustion noise source characteristics were obtained from pressure and temperature fluctuation measurements in the combustor and exhaust nozzle. The similarity between the fluctuations in this source region and the far field noise were compared. In the jet exhaust velocity range between 450 and 660 ft/sec investigated in detail, the frequencies of dominant pressure and temperature fluctuations in the combustor were also the frequencies of the dominant far field noise. The overall noise levels were 14 to 20 dB higher than from a corresponding clean jet in the same velocity range. Thus it seemed clear that the unsteadiness associated with the combustion process was responsible for the dominant noise in the far field. A simple analysis to predict the far field noise due to the internal pressure fluctuations causing exit plane velocity fluctuations produced trends closely resembling the measured results, but under predicted the far field noise over the spectral range examined. The possible reason for the higher far field noise is direct transmission of acoustic waves through the nozzle, which was not accounted for in the prediction scheme.

Plett, E. G.↗
DOE OSTI2021

Magnetoelastic transition and magnetocaloric effect in induction melted Fe 100-x Rh x bulk alloys with x = 50, 51

Magnetoelastic transitions (METs) in bulk in nearly equiatomic Fe-Rh alloys produced by arc melting may show poor reproducibility related to insufficient chemical homogeneity and presence of impurity phases in variable concentrations. To better understand the synthesis conditions that reliably yield bulk FeRh materials with reproducible MET characteristics, Fe 100-x Rh x alloys with x = 50, 50.5 and 51 at. % were prepared by induction melting and thermal annealing under identical conditions. The fabricated samples were cut into several slices, followed by characterization of METs in each of the slices using isothermal and isofield magnetization measurements, differential scanning calorimetry, and direct measurements of the magnetocaloric effect. All of the slices exhibit METs between the AFM and FM states, but the transitions are abrupt with nearly the same change of magnetization, ΔM, when x = 50.5 and 51, whereas for the x = 50 alloy the transition spreads over a wide temperature interval and ΔM may fluctuate by as much as 10 % from one specimen to another. A comparison of the magnetocaloric responses of x = 50 and 51 materials is presented. The clearly different effect of the magnetic field on the transition in both directions leads to significant differences in the reversibility and maximum values of the magnetic field-induced entropy and adiabatic temperature changes, as well as average hysteresis losses. In terms of reproducibility, our results suggest that induction melting is a more appropriate technique to prepare these binary alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Enhanced Configurational Sampling Approaches to Alchemical Ligand Binding Free Energy Simulations: Current Status and Challenges

In this study, ligand binding free energy simulations (LB-FES) have been routine tasks in modern drug discovery campaign. A long-standing challenge for LB-FES is the difficulty in adequately sampling nontrivial environmental reorganizations in response to ligand binding. Therefore, various enhanced configurational sampling (ECS) approaches were devised to speed up fluctuations of relevant slow degrees of freedom (SDOF) and ensure simulation convergence. However, in contrast to the achievements in parametrization, software performance, and workflow automation, efficient ECS methodology suitable for high throughput screening remains in an early stage of development. Here, a review of ECS developments with LB-FES is presented, revisiting current approaches and underlining the major technical pitfalls and challenges. This Perspective focuses on alchemical LB-FES on account of their predominant role in high throughput drug screening as well as the established partnership with ECS. The critical aspects of designing ECS approaches, from both theoretical and applied perspectives, are described. This work is intended to provide a contemporary review of the scientific, technical, and practical issues associated with the accelerating convergence of alchemical LBFES.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Energy transfer of imbalanced Alfvénic turbulence in the heliosphere

Imbalanced Alfvénic turbulence is a universal process playing a crucial role in energy transfer in space, astrophysical, and laboratory plasmas. A fundamental and long-lasting question about the imbalanced Alfvénic turbulence is how and through which mechanism the energy transfers between scales. Here, we show that the energy transfer of imbalanced Alfvénic turbulence is completed by coherent interactions between Alfvén waves and co-propagating anomalous fluctuations. These anomalous fluctuations are generated by nonlinear couplings instead of linear reflection. We also reveal that the energy transfer of the waves and the anomalous fluctuations is carried out mainly through local-scale and large-scale nonlinear interactions, respectively, responsible for their bifurcated power-law spectra. This work unveils the energy transfer physics of imbalanced Alfvénic turbulence, and advances the understanding of imbalanced Alfvénic turbulence observed by Parker Solar Probe in the inner heliosphere.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

An experimental characterization of core turbulence regimes in Wendelstein 7-X

First results from the optimized helias Wendelstein 7-X stellarator (W7-X) have shown that core transport is no longer mostly neoclassical, as is the case in previous kinds of stellarators. Instead, power balance analysis has shown that turbulent transport poses a serious limitation to the global performance of the machine. Furthermore, several studies have found this particularly relevant for ion transport, with core ion temperatures becoming clamped at relatively low values of T i ≃ 1.7 keV, except in the few scenarios in which turbulence can be suppressed. In order to understand the precise turbulent mechanisms at play and thus design improved performance scenarios, it is important to have a clear understanding of the parametric dependencies of turbulent fluctuations, and the relation between them and turbulent transport. As a first step in this direction, in this work we use Doppler reflectometry measurements carried out during a number of relevant operational scenarios to provide a systematic characterization of ion-scale ( k ⊥ ρ i ≃ 1) density fluctuations in the core of W7-X. Then, we study the relation between fluctuation amplitude and plasma profiles and show how distinct regimes can be defined for the former, depending on normalized gradients and . Furthermore, we discuss the importance of other potentially relevant parameters such as T e / T i , E r or collisionality. Comparing the different regimes, we find that turbulence amplitude depends generally on the gradient ratio η i = , as would be expected for ITG modes, with the exception of a range of discharges, for which turbulence suppression may be better explained by an ITG to TEM transition triggered by a drop in collisionality. Finally, we show a number of scenarios under which T i,core > 1.7 keV is achieved and how core fluctuations are suppressed in all of them, thus providing experimental evidence of microturbulence being the main responsible for the limited ion confinement in W7-X.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

Distinct effect of Kondo physics on crystal field splitting in electron and spin spectroscopies

Magnetic anisotropy is a key feature of rare earth materials from permanent magnets to heavy fermions. Here we explore the complex interplay of Kondo physics and anisotropy, and their effect on different experimental probes of magnetic anisotropy in a minimal 𝐽=3/2 Anderson impurity model using the numerical renormalization group. While anisotropy suppresses Kondo screening, virtual valence fluctuations enhance the anisotropy. We find distinct renormalization of the magnetic anisotropy measured via dynamical spin response (inelastic neutron scattering) versus electronic excitations in the impurity spectral function (resonant inelastic x-ray and scanning tunneling spectroscopy). The two measurement types have different responses and dependencies on the temperature and Kondo scales.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Disorder, interactions, and their interplay in novel narrow-gap Dirac materials and Weyl semimetals

Progress of the modern day condensed matter physics is to a large extent driven by the synthesis of new materials, advances in their experimental characterization and theoretical description. Recent discoveries of novel gapless Weyl semimetals, such as NaBi,CdAs, and BiTe-based films, in which magnetic dopants essentially suppress the gap, have added to the family of graphene and topological insulators actively investigated over the past decade. With the field of novel semimetals rapidly maturing, its focus necessarily shifts from demonstrations of the feasibility of such materials to their quantitative characterization. While the transport and optical properties of graphene and topological insulators are well captured within the picture of free non-interacting electrons, gapless 3D Weyl semimetals and narrow-gap 2D semiconductors with Dirac spectrum are known to be extremely susceptible to disorder and electron-electron interactions. This susceptibility obscures the manifestations of nontrivial band structure -- like quantum anomalous Hall effect -- of the new topological materials. Among particular projects to be addressed are: 1) optical conductivity of 3D gapless Dirac fermions in the presence of smooth disorder, 2) interplay of disorder and Coulomb interactions in the spectral properties of such fermions, 3) formation and structure of the impurity band with Coulomb supercritical clusters, 4) Coulomb interaction-driven renormalization of the electron spectrum and of the transport response in the presence of strong magnetic field, 5) instanton approach to the disorder-induced fluctuation states in zero-gap 3D materials, and 6) the role of disorder in quantum anomalous Hall effect. The proposal relies upon the investigators' previous broad expertise in interacting and disordered electron systems. The methods to be employed include perturbative diagrammatic technique, non-perturbative instanton and self-consistent approximations, hydrodynamics of electron liquid. Both analytical as well as numerical approaches are to be employed. The anticipated broader outcome of the proposal includes gaining an in-depth understanding of the interplay of the disorder and interactions under the conditions when this interplay has the most dramatic impact on observables. Traditionally, interaction effects are among the most challenging and interesting problems of condensed matter physics. Similarly, disordered systems typically present very difficult but extremely rich problems in the description of various materials. Importantly, understanding the spectral and transport properties of such materials not only presents the fundamental objective, but is also of particular interest for many applications, such as computation, memory, optics, plasmonics. In particular realization of the quantum anomalous Hall effect may lead to the development of low-power-consumption electronics. Indeed, a major constraint for practical use of the quantum Hall effect is limited by the requirement of the quantizing magnetic field. At the same time, the quantum anomalous Hall effect samples exhibit non-dissipative edge quantum transport in a zero magnetic field.

36 MATERIALS SCIENCE↗
NASA NTRS1974

Magnetic field observations near Venus - Preliminary results from Mariner 10

The NASA-GSFC magnetic field experiment on Mariner 10 is the first flight of a dual magnetometer system conceived to permit accurate measurements of weak magnetic fields in space in the presence of a significant and variable spacecraft magnetic field. Results from a preliminary analysis of a limited data set are summarized in this report, which is restricted primarily to Venus encounter. A detached bow shock wave that develops as the super Alfvenic solar wind interacts with the Venusian atmosphere has been observed. However, the unique coincidence of trajectory position and interplanetary field orientation at the time of bow shock crossing led to a very disturbed shock profile with considerably enhanced upstream magnetic fluctuations. At present it is not possible to ascertain the nature and characteristics of the obstacle responsible for deflecting the solar wind flow. Far downstream disturbances associated with the solar wind wake have been observed.

Ness, N. F.↗
NASA NTRS1977

Flow-generated noise in ducts

A turbulent jet was used to excite high order acoustic modes in a rectangular duct. The measured pressure spectra exhibited asymmetric singularities (pressure spikes) at the cutoff frequencies of the first few transverse modes. In the high frequency limit, where the number of propagating modes is large, the spectra resembles free space jet spectra. The spectra in these limits are determined by the acoustic response of the duct. A linear theoretical analysis, based on an isotropic model of the turbulent fluctuations, is developed to predict this spectra.

Succi, G. P.↗
NASA NTRS1990

The effect of a turbulent wake on the stagnation point. I - Skin friction results

The response of a boundary layer in the stagnation region of a two-dimensional body to fluctuations in the freestream is examined. The analysis is restricted to laminar incompressible flow. The assumed form of the velocity distribution at the edge of the boundary layer represents both a pulsation of the incoming flow, and an oscillation of the stagnation point streamline. Both features are essential in accurately representing the effect which freestream spatial and temporal nonuniformities have upon the unsteady boundary layer. Finally, a simple model is proposed which relates the characteristic parameters in a turbulent wake to the unsteady boundary-layer edge velocity. Numerical results are presented for both an arbitrary two-dimensional geometry and a circular cylinder.

Wilson, Dennis E.↗
NASA NTRS1991

Examination of time-variable input effects in a nonlinear analogue magnetosphere model

The plasma physical analog model (an extension of the damped, harmonic-oscillator dripping faucet model) is employed to consider explicitly the effect of time-varying the inputs. This work is equivalent to considering the effects of northward and southward turnings of the interplanetary magnetic field for various periods of time. It is found that relatively extended episodes (not less than 2 hours) of turned-on input with shorter (about 1 hour) periods of turned-off input lead to model behavior much like the continuously driven case. Going to short input intervals with longer periods of zero input leads to highly irregular and dramatically fluctuating episodes of magnetotail unloading. These results give an insight into the diversity of apparent magnetospheric responses during relatively isolated substorm conditions. This work shows the absolutely critical interdependence (in a nonlinear dynamical system) of input phasing and internal magnetospheric response cycles.

Baker, D. N.↗
NASA NTRS1994

Array Of Probes To Measure Static Pressure And Turbulence

Shapes and arrangements chosen to emphasize desired components of fluctuating pressures. Arrays of pressure probes designed with cross sections and orifices that impart specified directional responses to dynamic pressures, such that one can extract time-averaged static pressure from measurements.

Rossow, Vernon J.↗
NASA NTRS1997

Improved Estimates of Clear Sky Longwave Flux and Application to the Tropical Greenhouse Effect

The first objective of this investigation is to eliminate the clear-sky offset introduced by the scene-identification procedures developed for the Earth Radiation Budget Experiment (ERBE). Estimates of this systematic bias range from 10 to as high as 30 W/sq m. The initial version of the ScaRaB data is being processed with the original ERBE algorithm. Since the ERBE procedure for scene identification is based upon zonal flux averages, clear scenes with longwave emission well below the zonal mean value are mistakenly classified as cloudy. The erroneous classification is more frequent in regions with deep convection and enhanced mid- and upper-tropospheric humidity. We will develop scene identification parameters with zonal and/or time dependence to reduce or eliminate the bias in the clear- sky data. The modified scene identification procedure could be used for the ScaRaB-specific version of the Earth-radiation products. The second objective is to investigate changes in the clear-sky Outgoing Longwave Radiation (OLR) associated with decadal variations in the tropical and subtropical climate. There is considerable evidence for a shift in the climate state starting in approximately 1977. The shift is accompanied by higher SSTs in the equatorial Pacific, increased tropical convection, and higher values of atmospheric humidity. Other evidence indicates that the humidity in the tropical troposphere has been steadily increasing over the last 30 years. It is not known whether the atmospheric greenhouse effect has increased during this period in response to these changes in SST and precipitable water. We will investigate the decadal-scale fluctuations in the greenhouse effect using Nimbus-7, ERBE, and ScaRaB measurements spaning 1979 to the present. The data from the different satellites will be intercalibrated by comparison with model calculations based upon ship radiosonde observations. The fluxes calculated from the radiation model will also be used for validation of the ScaRaB fluxes.

Collins, W. D.↗
NASA NTRS1998

Nonlinear Insolation Forcing: A Physical Mechanism for Climate Change

This paper focuses on recent advances in the understanding of nonlinear insolation forcing for climate change. The amplitude-frequency resonances in the insolation variations induced by the Earth's changing obliquity are emergent and may provide a physical mechanism to drive the glaciation cycles. To establish the criterion that nonlinear insolation forcing is responsible for major climate changes, the cooperative phenomena between the frequency and amplitude of the insolation are defined as insolation pulsation. Coupling of the insolation frequency and amplitude variations has established an especially new and interesting series of insolation pulses. These pulses would modulate the insolation in such a way that the mode of insolation variations could be locked to generate the 100-kyr ice age cycle which is a long-time geophysical puzzle. The nonlinear behavior of insolation forcing is tested by energy balance and ice sheet climate models and the physical mechanism behind this forcing is explained in terms of pulse duration in the incoming solar radiation. Calculations of the solar energy flux at the top of the atmosphere show that the duration of the negative and positive insolation pulses is about 2 thousand years which is long enough to prolong glaciation into deep ice ages and cause rapid melting of large ice sheets in the high latitudes of the northern hemisphere. We have performed numerical simulations of climate response to nonlinear insolation forcing for the past 2 million years. Our calculated results of temperature fluctuations are in good agreement with the climate cycles as seen in the terrestrial biogenic silica (BDP-96-2) data as well as in the marine oxygen isotope (delta(sup 18)O) records.

Liu, H. S.↗
NASA NTRS1995

Neutrons, gamma rays, and beta particles interactions with IIaO films flown on Astro I and Astro II and comparison with IIaO flown on the get-away-special STS-7

The current requirements for the Laboratory for Astronomy and Solar Physics, sends rocket satellites and in the near future will involve flights in the shuttle to the upper reaches of the Earth's atmosphere where they will be subjected to the atomic particles and electromagnetic radiation produced by the Sun and other cosmic radiation. It is therefore appropriate to examine the effect of neutrons, gamma rays, beta particles, and X-rays on the film currently being used by the Laboratory for current and future research requirements. It is also hoped by examining these particles in their effect that we will have simulated the space environment of the rockets, satellites, and shuttles. Several samples of the IIaO film were exposed to a neutron howitzer with a source energy of approximately 106 neutrons/steradians. We exposed several samples of the film to a 10 second blast of neutrons in both metal and plastic containers which exhibited higher density readings which indicated the possibility of some secondary nuclear interactions between neutrons and the aluminum container. The plastic container showed some variations at the higher densities. Exposure of the samples of IIaO film to a neutron beam of approximately 10 neutrons per steradians for eight minutes produces approximately a 13% difference in the density readings of the dark density grids. It is not noticeable that at the lighter density grid the neutrons have minimal effects, but on a whole the trend of the eight minute exposed IIaO film density grids at the darker end had a 7.1% difference than the control. Further analysis is anticipated by increasing the exposure time. Two sets of film were exposed to a beta source in a plastic container. The beta source was placed at the bottom so that the cone of rays striking the film would be conical for a period of seven days. It was observed in the films, designated 4a and 4b, a dramatic increase in the grid densities had occurred. The attenuation of beta particles due to the presence of air were observed. The darker density grids, whose positions were the furthest from the beta source, displayed minimal fluctuations as compared with the control. It is suspected that the orientation of the film in the cansister with the beta source is the key factor responsible for the dramatic increases of the lighter density grids. Emulsions 3a and 3b exposed for a period of six days with the grid orientation reserved produced substantial differences in the darker grids as shown in the graphs. There is a great deal of fluctuations in this sample between the beta exposed density grids and the control density grids. The lighter density grids whose orientations were reversed displays minimal fluctuations due to the presence of this beta source and the attenuation that is taking place.

Hammond, Ernest C., Jr.↗
DOE OSTI2026

Substrate-Mediated Evaporation and Stochastic Evolution of Supported Au Nanoparticles

Here, we use in situ transmission electron microscopy with automated tracking to study supported gold nanoparticles (NPs) during high-temperature vacuum annealing. The average mass loss per NP is governed by a flat, nearly size-independent substrate-mediated evaporation profile. On top of this mean shrinkage, individual NPs show significant fluctuations in apparent growth or shrinkage, and NP volume follows a random-walk-like trajectory. To rationalize both the ensemble-mean behavior and the particle-resolved variability, we develop a self-consistent theory that couples substrate-mediated evaporation to collective 2D Ostwald-type mass exchange through a shared adatom field, described in terms of a renormalized screening length and background concentration. In the experimentally relevant regime, the theory predicts an approximately size-independent mean shrinkage rate and clarifies how net mass loss suppresses classical coarsening. Superimposed on this deterministic drift, we quantify stochastic volume trajectories and capture their fluctuation spectrum with a minimal Langevin description consistent with intermittent adatom attachment and detachment events. In addition, we characterize the lateral diffusive motion of NPs, which is responsible for their coalescence. Altogether, our results highlight that stochasticity is intrinsic at the nanoscale and that predicting the evolution of supported NPs at early and intermediate times requires a unified framework combining substrate-mediated evaporation, collective mass exchange, and stochastic fluctuations.

77 NANOSCIENCE AND NANOTECHNOLOGY↗