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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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All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Raman Wavelength Conversion in Ionic Liquids

Here, we explore the use of room-temperature ionic liquids (ILs) as Raman wavelength converters. ILs provide an engineerable framework to design suitable liquids for wavelength conversion over a broad spectral range, through careful selection of the molecular structures of the IL anions and cations so that specific characteristics can be obtained, such as a desirable Raman shift, low Brillouin scattering, and good optical transmission in the pump and Stokes wavelengths. Applying such criteria, we demonstrate that 1-ethyl-3-methylimidazolium dicyanamide (EMIM DCA) is an effective medium for conversion of 532-nm pulses from a Q-switched Nd :YAG laser to 603 nm. This corresponds to an approximate 2200 cm –1 shift, which can be used to generate mid-infrared radiation through subsequent difference frequency generation for optical pumping of CO 2 lasers. Threefold-higher Raman conversion efficiency is obtained in EMIM DCA compared with water under identical conditions in a proof-of-principle single-pass conversion setup, resulting in an efficient generation of multimillijoule, <6 ns duration, high-quality orange laser pulses in a wavelength region that is difficult to access at high energies. Consequently, we examine ILs representing two other classes of Raman-active functional groups and obtain conversion up to the fifth-order Stokes shift and first anti-Stokes shift. Through the tunable selection of their components and their useful dynamical properties, ILs provide a platform for efficient, simple, and alignment-tolerant high-energy Raman shifting with numerous industrial and technological applications.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2019

Tuning Edge Localized Spin Waves in Magnetic Microstripes by Proximate Magnetic Structures.

The propagation of edge localized spin waves (E-SWs) in yttrium iron garnet (YIG; Y3Fe5O12) microstripes with and without magnetic microstructures in close proximity is investigated by micromagnetic simulations. A splitting of the dispersion curve with the presence of permalloy (Py; Ni81Fe19) stripe is observed. The results show that E-SWs on the two edges of YIG stripe have different wavelengths, group velocities, and decay lengths at the same frequencies. The role of the Py stripe was found to be the source of the inhomogeneous static dipolar field without dynamic coupling with YIG. This work opens new perspectives for the design of innovative spin wave interference-based logic devices.

Zhang, Zhizhi↗
DOE OSTI2021

MetFish: a Metabolomics Pipeline for Studying Microbial Communities in Chemically Extreme Environments

Metabolites have essential roles in microbial communities, including as mediators of nutrient and energy exchange, cell-to-cell communication, and antibiosis. However, detecting and quantifying metabolites and other chemicals in samples having extremes in salt or mineral content using liquid chromatography-mass spectrometry (LC-MS)-based methods remains a significant challenge. Here, we report a facile method based on in situ chemical derivatization followed by extraction for analysis of metabolites and other chemicals in hypersaline samples, enabling for the first time direct LC-MS-based exometabolomics analysis in sample matrices containing up to 2 M total dissolved salts. The method, MetFish, is applicable to molecules containing amine, carboxylic acid, carbonyl, or hydroxyl functional groups, and it can be integrated into either targeted or untargeted analysis pipelines. In targeted analyses, MetFish provided limits of quantification as low as 1 nM, broad linear dynamic ranges (up to 5 to 6 orders of magnitude) with excellent linearity, and low median interday reproducibility (e.g., 2.6%). MetFish was successfully applied in targeted and untargeted exometabolomics analyses of microbial consortia, quantifying amino acid dynamics in the exometabolome during community succession; in situ in a native prairie soil, whose exometabolome was isolated using a hypersaline extraction; and in input and produced fluids from a hydraulically fractured well, identifying dramatic changes in the exometabolome over time in the well.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

In Search of New Physics at the Frontiers. Final Report

This is the final scientific report for the DOE grant "In Search of New Physics at the Frontiers" from Prof. Brian Batell at the University of Pittsburgh. Over the course of the grant period Batell and his research group made a number of significant contributions to some of the open problems in theoretical high energy physics. Specific areas under study included novel dark sector and neutrino dynamics, connections between neutrinos and dark matter, and new phenomenological and theoretical approaches to the Higgs boson and electroweak symmetry breaking. This report provides a summary of the research conducted and results obtained during the 23 month funding period from May 1, 2016 - March 31, 2018.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Yearly report for the period Jan. 2018 – Feb. 2019 IC Project: w17_faultprediction “Critical Stress in Earth”

The consequence of earthquake is usually catastrophic. Currently, we cannot determine when a fault is approaching failure due to either anthropogenic activities or tectonic movement. In an anthropogenically perturbed setting, the rate of physical changes on faults far exceeds most natural processes with currently unpredictable and unmeasurable results. In a tectonic setting we generally do not know where a fault is in the earthquake cycle beyond noting how long has passed since the last rupture, which is itself sometimes unknown. The Laboratory has therefore funded a multi million multi-year LDRD-DR program that comprises experiments, numerical modeling, and machine learning in order to develop and test a highly novel approach to probe the earthquake cycle and in particular, to detect and locate stressed faults that are approaching failure. For this program, modeling of a series of sheared granular layers undergoing stick-slip behavior using the EES-17’s Combined Finite-Discrete Element Method (FDEM) based code HOSS (Hybrid Optimization Software Suite) plays a pivotal role since numerical simulations of granular fault gouge allow for analysis of the mechanical behavior of the system at a level of spatial and temporal resolution not accessible experimentally, and also offer the possibility of identifying the most important parameters governing earthquake dynamics. The simulated data also provide very detailed stress, strain and motion information for machine learning purpose to predict earthquake. The code – HOSS – has been developed in Geophysics Group in LANL during the past ten years and is used to simulate the stick-slip behavior of granular fault gouge. One of the key feature of HOSS is that it is superior to pure finite element method and discrete element method and can provide very detailed evolvement information of granular fault gouge. Additionally, its parallel computing capability makes large scale earthquake gouge simulation possible. Taking these facts into account, and also because few other fully parallel FDEM code exists, this IC project allows LANL to stay at the forefront of earthquake gouge and granular material simulation in the world.

42 ENGINEERING↗
DOE OSTI2018

Symmetries of a reduced fluid-gyrokinetic system

Symmetries of a fluid-gyrokinetic model are investigated using Lie group techniques. Specifically the nonlinear system constructed by Zocco and Schekochihin (Zocco & Schekochihin 2011), which combines nonlinear fluid equations with a drift-kinetic description of parallel electron dynamics, is studied. Significantly, this model is fully gyrokinetic, allowing for arbitrary $k_{\bot \rho I}$ where $k_\bot$ is the perpendicular wave vector of the fluctuations and $\rho I}$ is the ion gyroradius. The model includes integral operators corresponding to gyroaveraging as well as the moment equations relating fluid variables to the kinetic distribution function. A large variety of exact symmetries is uncovered, some of which have unexpected form. Using these results, new nonlinear solutions are constructed, including a helical generalization of the Chapman-Kendall solution for a collapsing current sheet.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS1994

Leg muscle volume during 30-day 6-degree head-down bed rest with isotonic and isokinetic exercise training

Magnetic resonance imaging (MRI) was used to compare the effect of two modes of lower-extremity exercise training on the mass (volume) of posterior leg group (PLG) muscles (soleus, flexor hallucis longus, tibialis posterior, lateral and medial gastrocnemius, and flexor digitorum longus) on 19 men (ages 32-42 years) subjected to intense dynamic-isotonic (ITE, cycle ergometer, number of subjects (N) = 7), isokinetic (IKE, torque egrometer, N = 7), and no exercise (NOE, N = 5) training for 60 min/day during head-down bed rest (HDBR). Total volume of the PLG muscles decreased (p less than 0.05) similarly: ITE = 4.3 +/- SE 1.6%, IKE = 7.7 +/- 1.6%, and NOE = 6.3 +/- 0.8%; combined volume (N = 19) loss was 6.1 +/- 0.9%. Ranges of volume changes were 2.6% to -9.0% (ITE), -2.1% to -14.9% (IKE), and -3.4% to -8/1% (NOE). Correlation coefficients (r) of muscle volume versus thickness measured with ultrasonography were: ITE r + 0.79 (p less than 0.05), IKE r = 0.27 (not significant (NS)), and NOE r = 0.63 (NS). Leg-muscle volume and thickness were highly correlated (r = 0.79) when plasma volume was maintained during HDBR with ITE. Thus, neither intensive lower extremity ITE nor IKE training influence the normal non-exercised posterior leg muscle atrophy during HDBR. The relationship of muscle volume and thickness may depend on the mode of exercise training associated with the maintenance of plasma volume.

Greenleaf, J. E.↗
NASA NTRS1995

Coherent control in simple quantum systems

Coherent dynamics of two, three, and four-level quantum systems, simultaneously driven by concurrent laser pulses of arbitrary and different forms, is treated by using a nonperturbative, group-theoretical approach. The respective evolution matrices are calculated in an explicit form. General aspects of controllability of few-level atoms by using laser fields are treated analytically.

Prants, Sergey V.↗
NASA NTRS1995

Theoretical overview and modeling of the sodium and potassium atmospheres of mercury

A general theoretical overview for the sources, sinks, gas-surface interactions, and transport dynamics of sodium and potassium in the exospheric atmsophere of Mercury is given. Information for these four factors, which control the spatial distribution of these two alkali-group gases about the planet, is incorporated in numerical models. The spatial nature and relative importance of the initial source atom atmosphere and the ambient (ballistic hopping) atom atmosphere are then examined and are shown to be controlled and coupled to a great extent by the extremely large and variable solar radiation acceleration experienced by sodium and potassium as they resonantly scatter solar photons. The lateral (antisunward) transport rate of thermally accommodated sodium and potassium ambient atoms is shown to be driven by the solar radiation acceleration and, over a significant portion of Mercury's orbit about the Sun, is sufficiently rapid to be competitive with the short photoionization lifetimes for these atoms when they are located on the summit surface near or within about 30 deg of the terminator. The lateral transport rate is characterized by a migration time determined by model calculations for an ensemble of atoms initially starting at a point source on the surface (i.e., a numerical spacetime dependent Green's function). Four animations for the spacetime evolution of the sodium (or potassium) atmosphere produced by a point source on the surface are presented on a videotape format. For extended surface sources for sodium and potassium, the local column density is determined by competition between the photoionization lifetimes and the lateral transport times of atoms originating from different surface source locations. Sodium surface source fluxes (referenced to Mercury at perihelion) that are required on the sunlit hemisphere to reproduce the typically observed several megarayleighs of D2 emission-line brightness and the inferred column densities of 1-2 x 10(exp 11) atoms per sq cm range from approximately 2-5 x 10(exp 7) atoms/sq cm/sec. The sodium model is applied to study observational data that document an anticorrelation in the average sodium column density and solar radiation acceleration. Lateral transport driven by the solar radiation acceleration is shown to produce this behavior for combinations of different sources and surface accomodation coefficients. The best fit model fits to the observational data require a significant degree of thermal accommodation of the ambient sodium atoms to the surface and a source rate that decreases as an inverse power of 1.5 to 2 in heliocentric distance.

Smyth, William H.↗
NASA NTRS2005

Lessons Learned in the Livingstone 2 on Earth Observing One Flight Experiment

The Livingstone 2 (L2) model-based diagnosis software is a reusable diagnostic tool for monitoring complex systems. In 2004, L2 was integrated with the JPL Autonomous Sciencecraft Experiment (ASE) and deployed on-board Goddard's Earth Observing One (EO-1) remote sensing satellite, to monitor and diagnose the EO-1 space science instruments and imaging sequence. This paper reports on lessons learned from this flight experiment. The goals for this experiment, including validation of minimum success criteria and of a series of diagnostic scenarios, have all been successfully net. Long-term operations in space are on-going, as a test of the maturity of the system, with L2 performance remaining flawless. L2 has demonstrated the ability to track the state of the system during nominal operations, detect simulated abnormalities in operations and isolate failures to their root cause fault. Specific advances demonstrated include diagnosis of ambiguity groups rather than a single fault candidate; hypothesis revision given new sensor evidence about the state of the system; and the capability to check for faults in a dynamic system without having to wait until the system is quiescent. The major benefits of this advanced health management technology are to increase mission duration and reliability through intelligent fault protection, and robust autonomous operations with reduced dependency on supervisory operations from Earth. The work-load for operators will be reduced by telemetry of processed state-of-health information rather than raw data. The long-term vision is that of making diagnosis available to the onboard planner or executive, allowing autonomy software to re-plan in order to work around known component failures. For a system that is expected to evolve substantially over its lifetime, as for the International Space Station, the model-based approach has definite advantages over rule-based expert systems and limit-checking fault protection systems, as these do not scale well. The model-based approach facilitates reuse of the L2 diagnostic software; only the model of the system to be diagnosed and telemetry monitoring software has to be rebuilt for a new system or expanded for a growing system. The hierarchical L2 model supports modularity and expendability, and as such is suitable solution for integrated system health management as envisioned for systems-of-systems.

Hayden, Sandra C.↗
NASA NTRS2022

Comment on "Observation of Large and All-Season Ozone Losses Over the Tropics" [AIP Advances 12, 075066 (2022)]

As discussed above, and supported by extensive literature, there is no robust, credible observational evidence for substantial ozone depletion (i.e., an “ozone hole”) in the tropics. It is well known that climatological total ozone in the tropics is much lower than that in the mid-latitudes (e.g., Sahai et al., 2000; Weber et al., 2022). Satellite and ozonesonde measurements indicate a 3%–5% per decade decline of tropical lower stratosphere ozone prior to 2000, far smaller than that reported by L2022. The stronger decline reported by L2022 is caused by inappropriate use of the gap-filled version of the TOST ozone dataset, which is based on sparse tropical ozone sondes before the 1990s. This misuse of data (TOST and total column ozone) shows the importance of collaboratively engaging with groups who obtain the measurements and create climatological datasets before performing such analyses. Furthermore, the study by L2022 has multiple flaws in its discussion of atmospheric chemistry and dynamics, particularly in the proposed, and previously refuted (see Sec. III A), cosmicray- driven electron induced (CRE) mechanism. Evidence for the occurrence of tropical stratospheric clouds, as needed for the tropical CRE mechanism, is lacking, nor do CFC-12 observations show signatures of depletion in the tropical lower stratosphere, which could be associated with dissociative electron attachment-induced loss of CFC-12 on particulate matter (i.e., the CRE mechanism). Finally, it is worth reiterating that the CRE mechanism is also not responsible for polar LS ozone depletion. Polar ozone loss can be well explained by the gas phase and heterogeneous chemistry, based on extensive observations and modeling studies documented in many thousands of scientific papers on the topic [e.g., see WMO (2018) and references therein], which is not acknowledged by L2022. L2022’s research paper is a severely flawed one. There is no tropical ozone hole, and the CRE mechanism does not explain observed changes in stratospheric ozone either in the polar regions or in the tropics.

Quality assurance↗
DOE OSTI2025

Long-Range Interaction between Molecules with Electronic Degeneracy: Beyond the Born–Oppenheimer Approximation

Long-range intermolecular interaction plays an essential role in (ultra)cold collisions. For monomers with degenerate electronic states, an accurate description of the long-range interaction can be challenging due to the potential breakdown of the Born–Oppenheimer approximation. In this work, we developed a general method to construct long-range interaction potential energy surfaces (IPESs) between arbitrary molecules using the degenerate perturbation theory of Schrödinger. To further simplify the application of this method, a group-theoretical method is introduced to identify nonzero components of electrostatic properties of monomers, especially for the nonlinear molecules. To demonstrate this approach, we report the long-range IPESs of the O( 3 P)–OH( 2 Π) and OH( 2 Π)–OH( 2 Π) systems. The excellent agreement with ab initio calculations in large separations, even near electronic degeneracies, confirms the accuracy of our approach. The method is expected to lay the groundwork for the accurate investigation of (ultra)cold collisional dynamics involving open-shell species.

ab initio calculations↗
DOE OSTI2012

Conformal invariance, dark energy, and CMB non-gaussianity

In addition to simple scale invariance, a universe dominated by dark energy naturally gives rise to correlation functions possessing full conformal invariance. This is due to the mathematical isomorphism between the conformal group of certain three dimensional slices of de Sitter space and the de Sitter isometry group SO(4,1). In the standard homogeneous, isotropic cosmological model in which primordial density perturbations are generated during a long vacuum energy dominated de Sitter phase, the embedding of flat spatial R{sup 3} sections in de Sitter space induces a conformal invariant perturbation spectrum and definite prediction for the shape of the non-Gaussian CMB bispectrum. In the case in which the density fluctuations are generated instead on the de Sitter horizon, conformal invariance of the S{sup 2} horizon embedding implies a different but also quite definite prediction for the angular correlations of CMB non-Gaussianity on the sky. Each of these forms for the bispectrum is intrinsic to the symmetries of de Sitter space, and in that sense, independent of specific model assumptions. Each is different from the predictions of single field slow roll inflation models, which rely on the breaking of de Sitter invariance. We propose a quantum origin for the CMB fluctuations in the scalar gravitational sector from the conformal anomaly that could give rise to these non-Gaussianities without a slow roll inflaton field, and argue that conformal invariance also leads to the expectation for the relation n{sub S}−1 = n{sub T} between the spectral indices of the scalar and tensor power spectrum. Confirmation of this prediction or detection of non-Gaussian correlations in the CMB of one of the bispectral shape functions predicted by conformal invariance can be used both to establish the physical origins of primordial density fluctuations, and distinguish between different dynamical models of cosmological vacuum dark energy.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Witnessing Nonequilibrium Entanglement Dynamics in a Strongly Correlated Fermionic Chain

Many-body entanglement in condensed matter systems can be diagnosed from equilibrium response functions through the use of entanglement witnesses and operator-specific quantum bounds. Here, we investigate the applicability of this approach for detecting entangled states in quantum systems driven out of equilibrium. We use a multipartite entanglement witness, the quantum Fisher information, to study the dynamics of a paradigmatic fermion chain undergoing a time-dependent change of the Coulomb interaction. Our results show that the quantum Fisher information is able to witness distinct signatures of multipartite entanglement both near and far from equilibrium that are robust against decoherence. Here, we discuss implications of these findings for probing entanglement in light-driven quantum materials with time-resolved optical and x-ray scattering methods.

1-dimensional spin chains↗
DOE OSTI2016

Hydroxy double salts loaded with bioactive ions: Synthesis, intercalation mechanisms, and functional performance

The intercalation of the anions of diclofenac (Dic), naproxen (Nap), and valproic acid (Val) into three hydroxy double salts (HDSs) has been explored in this work. Experiments were performed with [Co{sub 1.2}Zn{sub 3.8}(OH){sub 8}](NO{sub 3}){sub 2}·2H{sub 2}O (CoZn-NO{sub 3}), [Ni{sub 2}Zn{sub 3}(OH){sub 8}](NO{sub 3}){sub 2}·2H{sub 2}O (NiZn-NO{sub 3}) and [Zn{sub 5}(OH){sub 8}](NO{sub 3}){sub 2}·2H{sub 2}O (Zn-NO{sub 3}). It proved possible to intercalate diclofenac and naproxen into all three HDSs. In contrast, Val could be intercalated into CoZn-NO{sub 3} but when it was reacted with Zn-NO{sub 3} the HDS structure was destroyed, and the product comprised ZnO. Successful intercalation was verified by X-ray diffraction, IR spectroscopy, and elemental microanalysis. Molecular dynamics simulations showed the Dic and Nap ions to arrange themselves in an “X” shape in the interlayer space, forming a bilayer. Val was found to adopt a position with its aliphatic groups parallel to the HDS layer, again in a bilayer. In situ time resolved X-ray diffraction experiments revealed that intercalation of Dic and Nap into CoZn-NO{sub 3} and Zn-NO{sub 3} is mechanistically complex, with a number of intermediate phases observed. In contrast, the intercalation of all three guests into NiZn-NO{sub 3} and of Val into CoZn-NO{sub 3} are simple one step reactions proceeding directly from the starting material to the product. The HDS-drug composites were found to have sustained release profiles. - Graphical abstract: Seven new drug intercalates of hydroxy double salts (HDSs) have been prepared and characterised. The intercalation mechanisms have been explored, and the drug release properties of the HDS/drug composites quantified. Display Omitted.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2016

PB-AM: An open-source, fully analytical linear poisson-boltzmann solver

Here, we present the open source distributed software package Poisson-Boltzmann Analytical Method (PB-AM), a fully analytical solution to the linearized PB equation, for molecules represented as non-overlapping spherical cavities. The PB-AM software package includes the generation of outputs files appropriate for visualization using visual molecular dynamics, a Brownian dynamics scheme that uses periodic boundary conditions to simulate dynamics, the ability to specify docking criteria, and offers two different kinetics schemes to evaluate biomolecular association rate constants. Given that PB-AM defines mutual polarization completely and accurately, it can be refactored as a many-body expansion to explore 2- and 3-body polarization. Additionally, the software has been integrated into the Adaptive Poisson-Boltzmann Solver (APBS) software package to make it more accessible to a larger group of scientists, educators, and students that are more familiar with the APBS framework.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2012

MICROWAVE QUASI-PERIODIC PULSATION WITH MILLISECOND BURSTS IN A SOLAR FLARE ON 2011 AUGUST 9

A peculiar microwave quasi-periodic pulsation (QPP) accompanying a hard X-ray (HXR) QPP of about 20 s duration occurred just before the maximum of an X6.9 solar flare on 2011 August 9. The most interesting aspect is that the microwave QPP consists of millisecond timescale superfine structures. Each microwave QPP pulse is made up of clusters of millisecond spike bursts or narrowband type III bursts. There are three different frequency drift rates: the global frequency drift rate of the microwave QPP pulse group, the frequency drift rate of the microwave QPP pulse, and the frequency drift rate of individual millisecond spikes or type III bursts. The physical analysis indicates that the energetic electrons accelerating from a large-scale highly dynamic magnetic reconnecting current sheet above the flaring loop propagate downward, impact the flaring plasma loop, and produce HXR bursts. The tearing-mode (TM) oscillations in the current sheet modulate HXR emission and generate HXR QPP; the energetic electrons propagating downward produce Langmuir turbulence and plasma waves, resulting in plasma emission. The modulation of TM oscillation on the plasma emission in the current-carrying plasma loop may generate microwave QPP. The TM instability produces magnetic islands in the loop. Each X-point will be a small reconnection site and will accelerate the ambient electrons. These accelerated electrons impact the ambient plasma and trigger the millisecond spike clusters or the group of type III bursts. Possibly, each millisecond spike burst or type III burst is one of the elementary bursts (EBs). A large number of such EB clusters form an intense flaring microwave burst.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Water Structure and Dynamics Near the Surfaces of Silicalite-1

Zeolites are crystalline microporous aluminosilicates that are commonly used as industrial sorbents and membranes. Solvent structuring and dynamics near zeolite crystal surfaces are thought to influence interfacial transport and molecular recognition processes, as well as fundamental aspects of their crystallization from solution. Here, in this work, we use molecular dynamics (MD) simulations to investigate the behavior of interfacial water near the exposed (010), (100), and (101) crystal faces of silicalite-1, one of the most widely studied zeolites. The MD simulations reveal that water’s translational and orientational order is strongly influenced by the distinct corrugations, pore apertures, and functional group distributions presented on each surface. Specifically, we observe two distinct hydration layers near each surface. Water molecules in the contact layer are hydrogen bonded to two or three exposed surface silanol groups. The relative populations of water molecules that are doubly and triply hydrogen bonded to the surface strongly depend on the distribution of the exposed silanols. The interactions with exposed surface silanols also influence water’s local orientational order and distribution across each surface. We also show that the structuring of the solvent near the different faces of silicalite-1 strongly impacts the interfacial dynamics. The translational and orientational relaxation dynamics of water are slowest in the contact layers and correlate with structural ordering near each face.

42 ENGINEERING↗

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