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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 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
NASA NTRS1996

Macroscopic Violation of Three Cauchy-Schwarz Inequalities Using Correlated Light Beams From an Infra-Red Emitting Semiconductor Diode Array

We briefly review quantum mechanical and semi-classical descriptions of experiments which demonstrate the macroscopic violation of the three Cauchy-Schwarz inequalities: g(sup 2)(sub 11)(0) greater than or equal to 1; g(sup 2)(sub 11)(0) greater than or equal to g(sup 2)(sub 11)(t), (t approaches infinity); (the absolute value of g(sup 2)(sub 11)(0))(exp 2) less than or equal to g(sup 2)(sub 11)(0) g(sup 2)(sub 11)(0). Our measurements demonstrate the violation, at macroscopic intensities, of each of these inequalities. We show that their violation, although weak, can be demonstrated through photodetector current covariance measurements on correlated sub-Poissonian Poissonian, and super Poissonian light beams. Such beams are readily generated by a tandem array of infrared-emitting semiconductor junction diodes. Our measurements utilize an electrically coupled array of one or more infrared-emitting diodes, optically coupled to a detector array. The emitting array is operated in such a way as to generate highly correlated beams of variable photon Fano Factor. Because the measurements are made on time scales long compared with the first order coherence time and with detector areas large compared with the corresponding coherence areas, first order interference effects are negligible. The first and second inequalities are violated, as expected, when a sub-Poissonian light beam is split and the intensity fluctuations of the two split beams are measured by two photodetectors and subsequently cross-correlated. The third inequality is violated by bunched (as well as anti-bunched) beams of equal intensity provided the measured cross correlation coefficient exceeds (F - 1)/F, where F is the measured Fano Factor of each beam. We also investigate the violation for the case of unequal beams.

Edwards, P. J.↗
NASA NTRSDate not supplied

Machine-Learned Committor Functions for Reactive Molecular Dynamics

Reactive molecular dynamics (MD) is a powerful tool for atomistic-scale modeling of a diverse range of chemical processes. However, scaling these simulations to large systems and long times scales remains a challenge because of the complexity of the potential energy function required. The authors previously developed a heuristic approach, called REACTER, that incorporates reactivity in MD simulations in a less general but much more computationally efficient manner. REACTER uses standard, fixed valence force fields as the underlying potentialenergy surface for describing all interatomic interactions but adds a procedure for enforcing user-defined reactions that occur when certain geometric constraints on relative atomic positions are satisfied. Further, these bonding changes can be accepted or rejected with a probability related tothe local thermal energy. This work seeks to generalize this approach by replacing the set of user defined geometric constraints and energetic criteria with a committor function that specifies the probability of a reaction occurring on the basis of the local atomic configuration. The committor function is a useful mathematical tool for modeling rare events but, unfortunately, is very difficult to compute for realistic systems in a general way. This work describes a method for approximating the committor function using a machine learning approach, specifically a deep neural network trained with data from reactive MD and DFT-based dynamics simulations. This network is coupled to the existing REACTER protocol, as implemented in the LAMMPS MD package, and used to make on-the-fly predictions of reaction probabilities without the more extensive user input previously required. The new method is demonstrated using the polymerization of polystyrene as a case study. Although very dependent on the quality and quantity of training data, machine-learned committor functions show promise as a method for incorporating reaction probability from higher level calculations into highly scalable MD simulations.

polymer simulations↗
DOE OSTI2020

Time Scale Dependence of the Meridional Coherence of the Atlantic Meridional Overturning Circulation

The Atlantic Meridional Overturning Circulation (AMOC) variability is suggested to be incoherent between the subpolar and subtropical gyres in the Atlantic on interannual and even decadal time scales, questioning the representativeness of AMOC variability at a single latitude in modern observation and paleoreconstruction. Paleoreconstructions of the Florida Current transport suggest that Florida Current variability is associated with the AMOC on the millennial time scale, but the Rapid Climate Change (RAPID) mooring array suggests a weak correlation between the Florida Current and the AMOC. In this study, we investigate the meridional coherence of AMOC variability and the relationship between the Florida Current variability and the AMOC variability on different time scales in a transient 20,000-year simulation. We find that with the increase of time scales, the meridional coherence of the AMOC increases. On decadal and longer time scales, the coherent subtropical and subpolar AMOC is caused by the coherent buoyancy forcing in the subpolar gyre. Also, the Florida Current transport is highly correlated with AMOC variability on decadal and longer time scales, suggesting that observations of the Florida Current can be used to indicate AMOC variability on long time scales.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRSDate not supplied

Scalable Variable Charge Molecular Dynamics Simulations of Metal-Oxide Systems

Interfaces between metals and oxides are an important feature in many technologically relevant materials, e.g., oxidation of metal surfaces, oxide-dispersion strengthened (ODS) alloys, dielectric components, and thermal barrier coatings among others. Experimental studies of such interfaces are challenging since the majority are buried within the bulk, making computational modeling an attractive alternative. Molecular dynamics (MD) simulations operate at the length scales relevant to many interface-mediated mechanisms, but the requisite interatomic potentials for metal-oxide systems require computationally expensive variable charge schemes to account for the disparate bonding types, thus often limiting their effectiveness. Here we introduce several improvements to the charge transfer interatomic potential (CTIP) model which enable greater computational efficiency for large scale MD simulations. Then, using a new CTIP parametrization for the Ni-O system, we demonstrate its capabilities to capture critical atomic scale mechanisms associated with metal-oxide interfaces. Long time scale simulations (>10 ns) are used to investigate high temperature oxidation and oxide precipitation from the melt, and large length scale simulations (> 1 million atoms) are used to study the interaction of dislocations with oxide particles. We have implemented the new CTIP model in the widely used, open-source MD code LAMMPS.

Gabriel Plummer↗
NASA NTRS2011

Reconstructing the Solar VUV Irradiance Over the Past 60 Years

Actual observations of the solar spectral irradiance are extremely limited on climate time scales; therefore, various empirical models use solar proxies to reconstruct the actual output of the Sun over long time scales. The Flare Irradiance Spectral Model (FISM) is an empirical model of the solar irradiance spectrum from 0.1 to 190 nm at 1 nm spectral resolution and on a I-minute time cadence. The goal of FISM is to provide accurate solar spectral irradiances over the vacuum ultraviolet (VUV: 0-200 nm) range as input for ionospheric and thermospheric. A brief overview of the proxies used in the FISM model will be given, and also discussed is how the Solar Dynamics Observatory (SDO) EUV Variability Experiment (EVE) will contribute to improving FISM estimates and its accuracies. Also presented will be a discussion of other solar irradiance proxies and measurements, and their associated uncertainties, used for solar spectral reconstructions.

Chamberlin, Phillip C.↗
NASA NTRS1990

Solar Activity and the Sea-surface Temperature Record-evidence of a Long-period Variation in Solar Total Irradiance

There have been many suggestions over the years of a connection between solar activity and the Earth's climate on time scales long compared to the 11-year sunspot cycle. They have remained little more than suggestions largely because of the major uncertainties in the climate record itself, and the difficulty in trying to compile a global average from an assembly of measurements that are uneven in both quality and distribution. Different climate time response to solar activity, some suggesting a positive correlation, some a negative correlation, and some no correlation at all. The only excuse for making yet another such suggestion is that much effort has been devoted in recent years to compiling climate records for the past century or more that are internally consistent and believable, and that a decadal-scale record of solar total irradiance is emerging from spacecraft measurements, and can be used to set limits on the variation that is likely to have occurred on these time scales. The work described here was originally inspired by the observation that the time series of globally averaged sea-surface temperatures over the past 120 years or so, as compiled by the British Meteorological Office group (Folland and Kates, 1984), bore a resonable similarity to the long-term average sunspot number, which is an indicator of the secular variability of solar activity. The two time series are shown where the sunspot number is shown as the 135-month running mean, and the SST variation is shown as the departure from an arbitrary average value. The simplest explanation of the similarity, if one accepts it as other than coincidental, is that the sun's luminosity may have been varying more or less in step with the level of solar activity, or in other words that there is a close coupling between the sun's magnetic condition and its radiative output on time scales longer than the 11-year cycle. Such an idea is not new, and in fact the time series shown can be regarded as a modern extension of the proposal put forward by Eddy (1977) to explain the covariance between various global climate indicators and solar activity as revealed by the C-14 record over the past millenium.

Reid, George C.↗
DOE OSTI2021

Root Influences on Mobilization and Export of Mineral-bound Soil Organic Matter

Biogeochemical cycles within mountainous watersheds are key regulators of ecosystem carbon storage and downstream nutrient loadings, and they have shown to be particularly vulnerable to climate change impacts. Increasing temperature and persistent droughts have already dramatically changed vegetation cover across the mountainous western US, with unknown consequences for soil carbon and nutrient cycles belowground. What remains elusive is to what extent associated changes in root-soil interactions may mobilize the vast pool of organic matter (OM) that has been stabilized by associations with minerals for centuries or millennia. Although plant root-driven OM mobilization from minerals may be a central control on carbon loss and nutrient export, such mechanisms are currently missing from conceptual and numerical models. The overall objective of this Exploratory Project is to identify the biogeochemical mechanisms by which roots destabilize mineral-associated organic matter (MAOM) and the cumulative impact on carbon and nutrient fate. To accomplish this goal, we integrated well-controlled laboratory experiments with in-field measurements and a scalable modeling approach. First, we conducted model system experiments to assess the vulnerability of MAOM to exudate-mediated mechanisms. Our results show that common root exudates effectively destabilize MAOM not only through direct, ligand-driven mobilization mechanisms, but also indirect, microbially-mediated mechanisms relying on secondary metabolites and enzymes. We further found that OM bound to poorly crystalline Fe and Al (hydr)oxides is more vulnerable to exudate-induced destabilization than OM bound to more crystalline phases, particularly in response to direct, ligand-promoted mechanisms. These findings demonstrate that the stability of MAOM is not just a function of their inherent properties, but also will depend in large parts on the ability of plant roots and microbes to produce exudates capable of triggering suitable mobilization mechanisms. We further employed a well-controlled rhizobox approach, combining advanced microsensor and mass spectrometry techniques, to resolve spatiotemporal variations in the composition and availability of exudates along single growing roots of grasses. Our results show that the composition of functionally relevant exudate compounds varies at extremely short time scales, seemingly shifting from ligands such as aromatic acids around root tips to less reactive metabolites such as amino acids around mature root segments. These results suggest a prevalence of direct MAOM mobilization mechanisms around the root tip, while indirect MAOM mobilization strategies may dominate around more mature root segments. Additionally, we utilized microsensor measurements in rhizoboxes to parameterize a rhizosphere (hydro)biogeochemistry reactive transport model (eSTOMP-ROOTS). The resulting model was used to assess how root exudations affects the stability of MAOM. Model simulations show that diel pulses of root exudation are strong enough to cause oscillations in biogeochemical conditions—particularly in pH, oxygen concentrations, and microbial activity— that repeatedly disrupt MAOM. Finally, we assessed field-scale impacts of root-driven MAOM destabilization over short and long time scales. A combination of in-field incubations and field-based characterizations showed that MAOM may not only be vulnerable to seasonal variations in root activity, but also to root-driven weathering over pedogenic time scales. In sum, results from our Exploratory Award highlight the strong control plant roots exert on MAOM mobilization and, thus, on the potential for carbon and nutrient export from watersheds.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2004

Oceanic Tidal Mixing As a Contributor to Milankovitch-scale Climate Change

We propose that changes in the magnitude of oceanic tidal mixing on long time scales is an important, but previously unrecognized, contributor to global climate change. it is well known that Earth's orbital and rotational state changes significantly on 10(exp 4)-10(exp 5) year time scales, and that this influences the spatial and temporal pattern of incident radiation. It is widely supposed that climatic variations on these same time scales are, in large part, a response of the ocean-atmosphere-cryosphere system to this radiative forcing. Our proposal is that variations in the luni-solar tidal potential, induced by these same orbital and rotational variations, influences oceanic mixing and thus modulates meridional heat transport, by amounts which are competitive with the radiative forcing. There are some obvious differences between tidal potential and insolation. First is that the Sun and Moon both contribute to tides, whereas the radiation is entirely of solar origin. Second is that the Earth is transparent to gravity but opaque to radiation. Clipping associated with this opacity makes the radiation pattern temporal spectrum rather more complex than the tidal spectrum. A third point is that solar radiation directly delivers energy to Earth's surface whereas tidal mixing will only expedite lateral transport of heat in association with oceanic thermohaline circulation. The diurnal average insolation pattern is best parameterized via a Fourier series in time of year and Legendre polynomials in sine of latitude. Our present focus will be on the annual average terms. The Legendre degree n=0 term describes the global average insolation, and is nearly constant. The degree n=l term describes differences between northern and southern hemispheres, and the annual mean is zero. The degree n=2 term is the main contributor to the equator to pole variations, and varies with obliquity and orbital eccentricity, with the obliquity variation dominating. The lowest order decomposition of the tidal potential recognizes 3 constituents: semi-diurnal, diurnal, and long period, with solar and lunar contributions to each. Our present focus will be on long term variations in the mean square amplitude of the semi-diurnal constituent, with averaging over all the short period variations. For the solar tide that includes the day and year. For the lunar tide it includes the day, month, year, and the apsidal (8.85 year) and nodal (18.6 year) periods. We present calculations of the variations in radiative and tidal forcing for the past 3 million years. The two signals are quite similar. Both vary by approximately 1% of their respective mean values, are dominated by obliquity variations, and exhibit only secondary influence from orbital eccentricity.

Munk, Walter↗
NASA NTRS1988

Stratospheric ozone and temperature responses to short-term solar ultraviolet variations - Reproducibility of low-latitude response measurements

Two independent 22-month time intervals of NIMBUS 7 solar backscattered UV (SBUV) ozone and stratospheric and mesospheric sounder (SAMS) temperature measurements for the upper stratosphere at low latitudes are analyzed to calculate mean responses to observed changes in solar ultraviolet spectral irradiance occurring on the time scale of the solar rotation period. Average cross-correlation functions of both SBUV ozone and SAMS temperature versus the solar 205 nm flux are in substantial agreement for these two intervals. Linear regression methods are applied to estimate response amplitudes or sensitivities. The derived sensitivities and phase lags relative to the 205 nm flux are also in approximate agreement for the two separate intervals although the temperature response measurements exhibit larger deviations. These results support the validity of previously reported measurements on the 27-day time scale, and impose firmer constraints on proposed theoretical models for the response of the stratosphere to solar UV forcing on both short and long time scales.

Hood, L. L.↗
NASA NTRS1992

Data management for JGOFS: Theory and design

The Joint Global Ocean Flux Study (JGOFS), currently being organized under the auspices of the Scientific Committee for Ocean Research (SCOR), is intended to be a decade long internationally coordinated program. The main goal of JGOFS is to determine and understand on a global scale the processes controlling the time-varying fluxes of carbon and associated biogenic elements in the ocean and to evaluate the related exchanges with the atmosphere, sea floor and continental boundaries. 'A long-term goal of JGOFS will be to establish strategies for observing, on long time scales, changes in ocean biogeochemical cycles in relation to climate change'. Participation from a large number of U.S. and foreign institutions is expected. JGOFS investigators have begun a set of time-series measurements and global surveys of a wide variety of biological, chemical and physical quantities, detailed process-oriented studies, satellite observations of ocean color and wind stress and modeling of the bio-geochemical processes. These experiments will generate data in amounts unprecedented in the biological and chemical communities; rapid and effortless exchange of these data will be important to the success of JGOFS.

Flierl, Glenn R.↗
NASA NTRS1996

Paleobiology, community ecology, and scales of ecological pattern

The fossil record provides a wealth of data on the role of regional processes and historical events in shaping biological communities over a variety of time scales. The Quaternary record with its evidence of repeated climatic change shows that both terrestrial and marine species shifted independently rather than as cohesive assemblages over scales of thousands of years. Larger scale patterns also show a strong individualistic component to taxon dynamics; assemblage stability, when it occurs, is difficult to separate from shared responses to low rates of environmental change. Nevertheless, the fossil record does suggest that some biotic interactions influence large-scale ecological and evolutionary patterns, albeit in more diffuse and protracted fashions than those generally studied by community ecologists. These include: (1) the resistance by incumbents to the establishment of new or invading taxa, with episodes of explosive diversification often appearing contingent on the removal of incumbents at extinction events; (2) steady states of within-habitat and global diversity at longer time scales (10(7)-l0(8) yr), despite enormous turnover of taxa; and (3) morphological and biogeographic responses to increased intensities of predation and substratum disturbance over similarly long time scales. The behavior of species and communities over the array of temporal and spatial scales in the fossil record takes on additional significance for framing conservation strategies, and for understanding recovery of species, lineages, and communities from environmental changes.

NASA Discipline Exobiology↗
NASA NTRS1986

Solar particle history: 1983 version

It has long been known that the great majority of nuclear active solar particles are emitted in a few large storms in each 11 year cycle. A single storm in August 1972 dominated the fluence of particles of energy >10 MeV. Such storms can occur, it seems, at any time within the more active half ot the cycle. On a time scale long compared to 11 years, the knowledge comes from two sources. Terrestrial C-14 sets limits on the largest proton bursts that can have taken place in the 8000 years. Lunar surface samples have yielded data on mean fluxes on a time scale from the C-14 to the Mn-53 mean life. A mean flux was found of 70 protons >10 MeV and a rigidity constant R sub o = 100 MV to be robust on the 1,000,000 to 10,000,000 year time scale. Over the shorter periods represented by C-14 and Kr-81 the fluxes seem to have been higher by a factor of roughly three. Some examples of dating are discussed.

Arnold, J. R.↗
NASA NTRS1986

Plasma turbulence and impulsive UV line emission in solar flares

Observations show that hard X-ray burst and UV lines rise and fall simultaneously on time scales of seconds. Hydrodynamic simulations of beam-heated atmospheres, based on collisional transport, however, produce only a gradual fall in UV emission, when the beam flux falls, due to the long time scale of conductive relaxation. It is suggested that this discrepancy might be explained by onset of plasma turbulence driven by the strong heat flux or by the beam return current going unstable. Such turbulence greatly reduces electrical and thermal conductivities. Fall in electrical conductivity reduces the hard X-ray flux by enhanced ohmic dissipation of the return current, while fall in thermal conductivity may cause the UV line to fall by reducing the transition region thickness.

Brown, John C.↗
DOE OSTI2024

Finite-size subthermal regime in disordered SU ( N ) -symmetric Heisenberg chains

SU⁡(N) symmetry is incompatible with the many-body localized (MBL) phase, even when strong disorder is present. However, recent studies have shown that finite-size SU⁡(2) systems exhibit nonergodic, subthermal behavior, characterized by the breakdown of the eigenstate thermalization hypothesis, and by the excited eigenstates entanglement entropy that is intermediate between area and volume law. In this paper, we extend previous studies of the SU⁡(2)-symmetric disordered Heisenberg model to larger systems, using the time-dependent density matrix renormalization group (tDMRG) method. We simulate quench dynamics from weakly entangled initial states up to long times, finding robust subthermal behavior at stronger disorder. Although we find an increased tendency towards thermalization at larger system sizes, the subthermal regime persists at intermediate time scales, nevertheless, and therefore should be accessible experimentally. At weaker disorder, we observe signatures of thermalization; however, entanglement entropy exhibits slow sublinear growth, in contrast to conventional thermalizing systems. Furthermore, we study dynamics of the SU⁡(3)-symmetric disordered Heisenberg model. Similarly, strong disorder drives the system into subthermal regime, albeit thermalizing phase is broader compared to the SU⁡(2) case. Finally, our findings demonstrate the robustness of the subthermal regime in spin chains with non-Abelian continuous symmetry, and are consistent with eventual thermalization at large system sizes and long time scales, suggested by previous studies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Viscoelastic necking dynamics between attractive microgels

Hypothesis: Microgels can deform and interpenetrate and display colloid/polymer duality. The effective interaction of microgels in the collapsed state is governed by the interplay of polymer–solvent interfacial tension and bulk elasticity. A connecting neck is shown to mediate microgel interaction, but its temporal evolution has not been addressed. Here we hypothesize that the necking dynamics of attractive microgels exhibits liquid-like or solid-like behavior over different time and length scales. Experiments: We simulate the merging and pinching of attractive microgels with different crosslinking densities in explicit solvent using dissipative particle dynamics. The temporal coalescence dynamics of microgels is investigated and compared with simple liquid and polymeric droplets. We model the neck growth on long time scales using Maxwell model of polymer relaxation and compare the theoretical prediction with simulation data. The mechanical strength of the neck is characterized systematically via simulated pinch-off of microgels by steered molecular dynamics. Findings: We evidence a crossover in the coalescence dynamics reflecting the viscoelastic signature of microgels. In contrast to the common knowledge that viscoelastic materials respond elastically on short time scales, the early expansion of the microgel neck exhibits a linear behavior, similar to the viscous coalescence of liquid droplets. However, the late regime with arrested dynamics resembles sintering of solid particles. Through an analytical model relating microgel dynamics to neck growth, we show that the long-term behavior is governed by stress relaxation of the polymers in the neck region and predict an exponential decay in the rate of growth, which agrees favorably with the simulation. Different from coalescence, the thread thinning in microgel breakup primarily highlights its polymeric characteristics.

42 ENGINEERING↗
NASA NTRS1991

Chaos in the sunspot cycle - Analysis and prediction

The variability of solar activity over long time scales, given semiquantitatively by measurements of sunspot numbers, is examined as a nonlinear dynamical system. First, a discussion of the data set used and the techniques utilized to reduce the noise and capture the long-term dynamics inherent in the data is presented. Subsequently, an attractor is reconstructed from the data set using the method of time delays. The reconstructed attractor is then used to determine both the dimension of the underlying system and also the largest Lyapunov exponent, which together indicate that the sunspot cycle is indeed chaotic and also low dimensional. In addition, recent techniques of exploiting chaotic dynamics to provide accurate, short-term predictions are utilized in order to improve upon current forecasting methods and also to place theoretical limits on predictability extent. The results are compared to chaotic solar-dynamo models as a possible physically motivated source of this chaotic behavior.

Mundt, Michael D.↗
DOE OSTI2019

Antarctic Sea Ice Expansion, Driven by Internal Variability, in the Presence of Increasing Atmospheric CO2

A number of physically-based hypotheses have been proposed to explain the surprising expansion of Antarctic sea ice area (SIA) over the satellite era (1979 to 2015). Here, we use a fully-coupled state-of-the-art global climate model to show that internal variability alone can produce such multidecadal periods of Antarctic SIA expansion even as atmospheric CO2 increases at observed rates and the planet warms. When our model is started from a relatively warm Southern Ocean state, Antarctic SIA sometimes (in one of three ensemble members) expands over multidecadal time scales at a rate comparable to that over the satellite era. SIA expansion occurs concurrently with rising atmospheric CO2 and warming global surface temperatures, and SIA trends by region and sector resemble those over the satellite era. Our results suggest that internal variability, particularly on long time scales over the Southern Ocean, may suffice to explain Antarctic SIA expansion over the satellite era.

Singh, Hansi AK↗
DOE OSTI2022

The behavior of methane–water mixtures under elevated pressures from simulations using many-body potentials

Non-polarizable empirical potentials have been proven to be incapable of capturing the mixing of methane–water mixtures at elevated pressures. Although density functional theory-based ab initio simulations may circumvent this discrepancy, they are limited in terms of the relevant time and length scales associated with mixing phenomena. Here, we show that the many-body MB-nrg potential, designed to reproduce methane–water interactions with coupled cluster accuracy, successfully captures this phenomenon up to 3 GPa and 500 K with varying methane concentrations. Two-phase simulations and long time scales that are required to fully capture the mixing, affordable due to the speed and accuracy of the MBX software, are assessed. Constructing the methane–water equation of state across the phase diagram shows that the stable mixtures are denser than the sum of their parts at a given pressure and temperature. As a result, we find that many-body polarization plays a central role, enhancing the induced dipole moments of methane by 0.20 D during mixing under pressure. Overall, the mixed system adopts a denser state, which involves a significant enthalpic driving force as elucidated by a systematic many-body energy decomposition analysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗