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At least 1,495 records · Page 83
All sourcesNASA NTRSDOE OSTI
NASA NTRS2017

Tidal Prediction

Tides are the most predictable of oceanographic phenomena, due both to the simplicity and predictability of the astronomical forcing and to the near linearity of the ocean's dynamical response. In the classical and simplest scenario, tidal prediction is based on harmonic analysis of past measurements at a fixed location. Limits to predictability arise because isolated astronomical spectral lines are broadened into "cusps" of incoherent energy, for example through interactions with non-tidal flows. Tidal prediction at locations without past measurements has historically been a major challenge, but, owing to near-global observations of modern satellite altimeters, the empirical harmonic approach now yields reasonably accurate predictions throughout most of the open ocean. Advances in numerical modeling and data assimilation allow these predictions to be refined (especially in shallow seas where observations remain insufficient to directly constrain tidal wave structure) and extended to include tidal currents. We review recent progress in the development of global and regional-scale tidal prediction capabilities, summarize accuracy of available charts, and briefly consider outstanding issues. Satellite altimetry has also helped unravel the global tidal energy budget and has clarified the role of internal tides as a sink of tidal energy. We summarize these results, and then turn to the challenging problem of predicting internal tides. To the extent that low modes remain coherent with the surface tide, elevations can be directly mapped. We review current efforts in this direction, which are already producing charts with predictive capability. However, internal tides (especially higher modes) interact much more strongly with lower-frequency ocean flows, so a significant fraction of this tidal signal is intermittent and incoherent. We close with a brief review of ongoing efforts to model global tides in combination with wind-forced ocean motions.

Harmonic Constants↗
NASA NTRSDate not supplied

Bessel Tube to Capture Lunar Volatiles

Current arts to create linear motion or acceleration of fine particles and molecules into devices such as mass spectrometers and vacuum pumps rely on the pressure difference created by a pinhole or mechanical processes. However, in an environment of vacuum, these approaches do not create such a pressure differential to drive and move fine particles and molecules. In some cases, electrostatic or magnetic processes may work to create the desired motion. A cylindrical harmonic of electric field, which is widely used in electron accelerators, offers a unique capability to capture and induce a linear motion of molecules and particles when electrically charged. Generally, lunar volatiles are electrostatically charged. The idea to capture and collect the lunar volatiles by creating a drift axis of motion using a cylindrical harmonic field has led to the development of a device concept, called a Bessel Tube. The Bessel Tube concept ingests fine particles, gaseous atoms, and gaseous molecules and guides them along an extraction tube for collection, separation, and analysis. The Bessel Tube concept for lunar volatile collection is discussed.

Bessel Tube↗
DOE OSTI2024

High‐Order Nonlinear Frequency Conversion in Transparent Conducting Oxide Thin Films

The study of conductive oxides has gained momentum within the photonics community due to their unique linear and nonlinear optical properties. Despite recent experiments reporting on high harmonic generation from thin films, the optical/electronic behavior of these compounds at the nanoscale is still not fully understood due to the lack of a suitable theoretical model. In the present work, aluminum zinc oxide is excited near its epsilon-near-zero crossing point using incident femtosecond pulses having peak power densities in the 1 TW cm −2 range. A relatively efficient frequency up-conversion including even and odd harmonics up to the seventh order is observed. A hydrodynamic-Maxwell theoretical approach is adopted, capable of simultaneously taking into account linear and nonlinear dispersions, nonlocal effects, surface, magnetic, and bulk nonlinearities in a spectral region that spans over two and a half octaves from the UV to the NIR region. The study enables a deeper understanding of the fundamental material parameters regulating optical nonlinearities, providing important insights to engineer this class of materials for applications in sensing, ultra-fast physics, and spectroscopy.

material modeling↗
DOE OSTI2024

Brain‐age prediction: Systematic evaluation of site effects, and sample age range and size

Abstract Structural neuroimaging data have been used to compute an estimate of the biological age of the brain (brain‐age) which has been associated with other biologically and behaviorally meaningful measures of brain development and aging. The ongoing research interest in brain‐age has highlighted the need for robust and publicly available brain‐age models pre‐trained on data from large samples of healthy individuals. To address this need we have previously released a developmental brain‐age model. Here we expand this work to develop, empirically validate, and disseminate a pre‐trained brain‐age model to cover most of the human lifespan. To achieve this, we selected the best‐performing model after systematically examining the impact of seven site harmonization strategies, age range, and sample size on brain‐age prediction in a discovery sample of brain morphometric measures from 35,683 healthy individuals (age range: 5–90 years; 53.59% female). The pre‐trained models were tested for cross‐dataset generalizability in an independent sample comprising 2101 healthy individuals (age range: 8–80 years; 55.35% female) and for longitudinal consistency in a further sample comprising 377 healthy individuals (age range: 9–25 years; 49.87% female). This empirical examination yielded the following findings: (1) the accuracy of age prediction from morphometry data was higher when no site harmonization was applied; (2) dividing the discovery sample into two age‐bins (5–40 and 40–90 years) provided a better balance between model accuracy and explained age variance than other alternatives; (3) model accuracy for brain‐age prediction plateaued at a sample size exceeding 1600 participants. These findings have been incorporated into CentileBrain ( https://centilebrain.org/#/brainAGE2 ), an open‐science, web‐based platform for individualized neuroimaging metrics.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2021

A comparison of strategies for state-selective coherent Raman excitation

Here we report on the theoretical and experimental evaluation of state-selective bond activation for coherent Raman spectroscopy and control of chemical reactivity. We compare six different strategies for state-selective activation using shaped broadband femtosecond laser pulses. Results for a pair of long pulses with different wavelengths are also considered. For each of these approaches, we report on their theoretical and experimental ability to excite a desired vibrational mode while minimizing excitation of other modes including harmonics. We find that the double parabola spectral phase function gives the most intense Raman excitation with 10 cm -1 selectivity with the lowest background. The sinusoidal phase function produces intense Raman excitation with high selectivity but gives a series of harmonic excitations which could hinder selectivity. Implications of this study on several fields ranging from sensing, to controlling chemical reactions, and selective excited state excitation by X-ray pulses are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

A one-loop test of the near-AdS 2 /near-CFT 1 correspondence

We analyze quantum fluctuations around black hole solutions to the Jackiw-Teitelboim model. We use harmonic analysis on Euclidean AdS 2 to show that the logarithmic corrections to the partition function are determined entirely by quadratic holomorphic differentials, even when conformal symmetry is broken and harmonic modes are no longer true zero modes. Our quantum-corrected partition function agrees precisely with the SYK result. We argue that our effective quantum field theory methods and results generalize to other theories of two-dimensional dilaton gravity.

2D Gravity↗
DOE OSTI2022

Diurnal cycle of precipitation over global monsoon systems in CMIP6 simulations

Accurate simulation of the diurnal cycle of precipitation over different climate regimes, including global monsoon systems, is an ongoing challenge for current state-of-the-art climate models. Here, in this study, the diurnal cycles of summertime precipitation from 21 CMIP6 historical simulations are evaluated with the NASA IMERG data via the diurnal harmonic amplitude and phase from the Fourier analysis in seven regional monsoon systems: Northern and Southern Africa monsoons, South Asia monsoon, East Asia monsoon, Australia monsoon, and North and South America monsoons. Particularly, we focus on four subregions including ocean, coastal ocean, land, and coastal land considering the different underlying physical processes. It is found that the CMIP6 historical simulations perform fairly well on reproducing the diurnal cycle of precipitation over ocean and coastal ocean, while the simulated diurnal harmonic phase and amplitude over land and coastal land show larger biases and model spread compared to biases over ocean and coastal ocean. The simulation of precipitation diurnal cycle is substantially improved in the multi-model mean of both CMIP6 historical and CMIP6 AMIP simulations compared with that of CMIP5 historical simulations. But the model bias of precipitation diurnal cycle is in general similar between CMIP6 AMIP and CMIP6 historical simulations, which suggests that the impact of the interactive ocean on the simulated diurnal precipitation averaged over a large domain is generally minor. The influence of model resolution on the diurnal cycle is shown in mixed directions across various subregions, and significant improvement from the low- to high-resolution models is only notable over coastal ocean.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Nonlinear viscoelastic response of silicone additively manufactured direct ink write (DIW) foams under repetitive compression

To investigate dynamic fatigue behavior of foam in military protective applications, such as helmets, additively manufactured (AM) foams were compressively strained into the plateau region using a reduced design of experiments. A simple power law was found to govern the decline in dynamic stiffness (complex modulus) as the foams underwent the purchase order requirement of 10,000 cycles of small deformation in the plateau region. This rate of decline was newly found to correlate with the degree of nonlinearity in the material’s deformation, quantified using total harmonic distortion. Materials with low nonlinearity exhibited relatively stable stiffness across cycles, while those with high nonlinearity experienced greater losses. The observed nonlinearity depended on both applied stress and strain rate. A strong linear correlation (R 2 = 0.78) was identified between second-order nonlinearity and the time-dependent stiffness response. Two lattice structures were examined: face-centered tetragonal (FCT) and simple cubic (SC). The SC material exhibited higher total harmonic distortion (5%) and lower stiffness retention than the FCT (2%). In conclusion, these results suggest that for cyclic compression applications in a wide variety of industries such as packaging, personal protective equipment, or aerospace, selecting materials with lower stress and greater structural uniformity can enhance the stability of dynamic performance.

42 ENGINEERING↗
DOE OSTI2022

Assessing entropy for catalytic processes at complex reactive interfaces

When chemical reactions are accelerated by a catalyst, entropy differences between reactants and their transient intermediates can be the driving force behind the promotion or inhibition of desired and parasitic chemical pathways. Understanding and controlling catalytic processes therefore requires both a fundamental and practicable understanding of entropy in addition to enthalpy. In unstructured media such as the vapor phase equilibrated with sparsely covered surfaces, entropy can be adequately accounted for by well-established approaches based on translational, rotational, and harmonic vibrational partition functions. However, these approximations become inadequate in more complex condensed phase environments, e.g., solid liquid interfaces of confined reaction spaces. In this chapter, we provide an overview of the state-of-art in the computational quantification of entropy and its known ramifications on catalysis. The fundamental roles of thermodynamics and kinetics in catalysis are covered in enough detail to appreciate and contextualize the computational methods employed to compute chemically accurate estimates of entropy. These methods are discussed in appropriate detail and range from the ubiquitous harmonic oscillator approximation where entropy unrelated to high frequency oscillations is typically underestimated, to enhanced free energy sampling with molecular dynamics where the desired accuracy must be weighed against the associated computational cost of obtaining it. The rising importance of machine learning and artificial intelligence in accelerating methodological progress in this field is touched upon, as well. Finally, applications, successes, and pitfalls of using these methods are provided to showcase past and present accomplishments while clarifying where improvements in both understanding and methodology are still needed.

Kollias, Loukas↗
DOE OSTI2022

An algorithmic approach to predicting mechanical draft cooling tower fan speeds from infrasound signals

Mechanical draft cooling towers (MDCTs) serve a critical heat management role in a variety of industries. For nuclear reactors in particular, the consistent, predictable operation of MDCTs is required to avoid damage to infrastructure and reduce the potential for catastrophic failure. Accurate, reliable measurement of MDCT fan speed is therefore an important maintenance and safety requirement. To that end, we have developed an algorithm for automatically predicting the rotational speeds of multiple, simultaneously operating fan rotors using contactless, infrasound measurements. The algorithm is based on identifying the blade passing frequencies (BPFs), their harmonics, as well as the motor frequencies (MFs) for each fan in operation. Using the algorithm, these frequencies can be automatically identified in the acoustic waveform’s short-time Fourier transform spectrogram. Attribution is aided by a set of filters that rely on the unique spectral and temporal characteristics of fan operation, as well as the intrinsic frequency ratios of the BPF harmonics and the BPF/MF signals. The algorithm was tested against infrasound data acquired from infrasound sensors deployed at two research reactors: the Advanced Test Reactor (ATR) located at Idaho National Laboratory (INL) and the High Flux Isotope Reactor (HFIR) located at Oak Ridge National Laboratory (ORNL). After manually identifying the MDCT gearbox ratio, the algorithm was able to quickly yield fan speeds at both reactors in good agreement with ground truth. Ultimately, this work demonstrates the ease by which MDCT fans may be monitored in order to optimize operational conditions and avoid infrastructure damage.

42 ENGINEERING↗
DOE OSTI2023

Systematically derived thermodynamic properties for alkane oxidation

Key combustion properties, such as ignition delay time, show strong sensitivity to the thermochemistry of the main species in the standard radical oxidation pathway at low temperatures (600-1000K). Significant uncertainties persist in current estimates of thermodynamic properties, particularly for the larger species of relevance to common practical fuels. In this article, we use advanced computational schemes to evaluate thermodynamic properties for the fuel, fuel radical, peroxy, hydroperoxy-alkyl radical, and hydroperoxide species for a set of 17 fuels containing up to 9 carbon atoms, and with various degrees of branching in the alkane backbone. The procedure, termed STAR-1D, combines conformer sampling to find the minimum geometry, B2PLYP-D3/cc-pVTZ harmonic frequency evaluations, and omega B97X-D/cc-pVTZ one-dimensional torsional mapping. It includes two physically-based scaling routines: a frequency-dependent scaling to B2PLYP-D3/cc-pVTZ anharmonic frequencies and a scaling of one-dimensional omega B97X-D/ccpVTZ torsional profiles to reproduce the product of the B2PLYP-D3/cc-pVTZ frequencies in the harmonic limit. Substantive comparisons with existing experimental databases, together with careful examinations of key theoretical assumptions, are used to explore the accuracy of the predictions. These computationally intensive explorations of 195 species were facilitated by automated thermochemistry software. Further, high accuracy 0 K heats of formation from a separate study are used with the STAR-1D computations to generate NASA polynomial representations. In addition to their intrinsic value, the present results also provide a reliable database for the optimization of group additivity or machine learning schemes for scaling to larger combustion systems. Towards this end a complementary extensive conformational analysis is carried out for the medium sized species and the thermodynamic properties of the lowest energy hydrogen-bonded and non-hydrogen bonded conformers are contrasted for larger hydroperoxy-alkyl radical species.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A Moving Embedded Boundary Approach for the Compressible Navier-Stokes Equations in a Block-Structured Adaptive Refinement Framework

A computational technique has been developed to perform compressible flow simulations involving moving boundaries using an embedded boundary approach within the block-structured adaptive mesh refinement (SAMR) framework of AMReX [1], [91], [92]. We leverage the SAMR capability to obtain quantitatively accurate results whilst using robust, second-order finite volume schemes. A conservative, unsplit, cut-cell approach is utilized and a ghost-cell approach is developed for computing the flux on the moving, embedded boundary faces. A third-order least-squares formulation has been developed to compute the wall velocity gradients, and was found to significantly improve the performance of the solver in terms of the quantitative comparison of surface quantities such as the skin friction coefficient. Various test cases are performed to validate the method, and compared with analytical, experimental, and other numerical results in literature. Inviscid and viscous test cases are performed that span a wide regime of flow speeds - acoustic (harmonically pulsating sphere), smooth flows (expansion fan created by a receding piston) and flows with shocks (shock-cylinder interaction, shock-wedge interaction, pitching NACA 0012 airfoil and shock-cone interaction). A closed system with moving boundaries - an oscillating piston in a cylinder, showed that the percentage error in mass within the system decreases with refinement, demonstrating that the numerical scheme is conservative with grid refinement, but is not discretely conservative. Viscous test cases involve that of a horizontally moving cylinder at Re = 40, an inline oscillating cylinder at Re = 100, and a transversely oscillating cylinder at Re = 185. The judicious use of adaptive mesh refinement with appropriate refinement criteria to capture the regions of interest leads to well-resolved flow features, and good quantitative comparison is observed with the results available in literature.

adaptive refinement↗
DOE OSTI2022

High precision real-time insertion device and monochromator synchronization at NSLS-II

We report that insertion devices have become the dominant photon source at synchrotron and free electron laser light source facilities the world over. Undulators, characterized by their small deflection parameter, exhibit a high degree of constructive interference in photon production from high energy charged particle beams leading to very high photon rates at specific harmonics of the fundamental frequency with relatively narrow spectral widths. Spectroscopic measurements of interest typically span several of these harmonic widths, which requires precision adjustment of an undulator’s magnetic gap to maintain peak flux within the much narrower bandwidth of a beamline monochromator at the desired energy. High precision insertion device controls are developed at NSLS-II including real-time linked control of monochromator hardware allowing for fast, high precision, hardware triggered, spectroscopic measurements. Furthermore, this fast fly scan method is described, compared statistically for self consistency, and shown to be far superior in both efficiency and accuracy as compared to standard step scan measurements.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Characterizing the initial state and dynamical evolution in XeXe and PbPb collisions using multiparticle cumulants

For the first time, correlations among mixed-order moments of two or three flow harmonics —( v n k , v m l ) and ( v n k , v m l , v p q ), with k, l, and q denoting the respective orders—are measured in xenon–xenon (XeXe) collisions and compared with lead–lead (PbPb) results, providing a novel probe of collective behavior in heavy ion collisions. These measurements compare a nearly spherical, doubly-magic 208 Pb nucleus to a triaxially deformed 129 Xe nucleus, emphasizing the sensitivity to initial-state geometry fluctuations arising from nuclear deformation. The dependence of these results (v n , n = 2 , 3 , 4 ) on the shape and size of the nuclear overlap region is studied. Comparisons between v 2 , v 3 , and v 4 demonstrate the importance of v 3 and v 4 in exploring the nonlinear hydrodynamic response of the quark-gluon plasma (QGP) to the initial spatial anisotropy. The results constrain initial-state model parameters that influence the evolution of the QGP. The CMS detector was used to collect XeXe and PbPb data at nucleon-nucleon center-of-mass energies of S N N = 5.44 and 5.36 TeV, respectively. Correlations are extracted using multiparticle mixed-harmonic cumulants (up to eight-particle cumulants) with charged particles in the pseudorapidity range |η| < 2.4 and transverse momentum range 0.5 < p T < 3 GeV/c.

CMS↗
DOE OSTI2022

Characterization and interaction of geometric and contact/impact nonlinearities in dynamical systems

Here, we study how a contact/impact nonlinearity interacts with a geometric cubic nonlinearity in an oscillator system. Specific focus is shown to the effects on bifurcation behavior and secondary resonances (i.e., super- and sub-harmonic resonances). The effects of the individual nonlinearities are first explored for comparison, and then the influences of the combined nonlinearities, varying one parameter at a time, are analyzed and discussed. Nonlinear characterization is then performed on an arbitrary system configuration to study super- and sub-harmonic resonances and grazing contacts or bifurcations. Both the cubic and contact nonlinearities cause a drop in amplitude and shift up in frequency for the primary resonance, and they activate high-amplitude subharmonic resonance regions. The nonlinearities seem to never destructively interfere. The contact nonlinearity generally affects the system’s superharmonic resonance behavior more, particularly with regard to the occurrence of grazing contacts and the activation of many bifurcations in the system’s response. The subharmonic resonance behavior is more strongly affected by the cubic nonlinearity and is prone to multistable behavior. Perturbation theory proved useful for determining when the cubic nonlinearity would be dominant compared to the contact nonlinearity. The limiting behaviors of the contact stiffness and freeplay gap size indicate the cubic nonlinearity is dominant overall. It is demonstrated that the presence of contact may result in the activation of several bifurcations. In addition, it is proved that the system’s subharmonic resonance region is prone to multistable dynamical responses having distinct magnitudes.

42 ENGINEERING↗
DOE OSTI2021

Multi-octave-spanning supercontinuum generation through high-energy laser filaments in YAG and ZnSe pumped by a 2.4 μm femtosecond Cr:ZnSe laser

Abstract We present experimental and numerical investigations of high-energy mid-infrared filamentation with multi-octave-spanning supercontinuum generation (SCG), pumped by a 2.4 μm, 250 fs Cr:ZnSe chirped-pulse laser amplifier. The SCG is demonstrated in both anomalous and normal dispersion regimes with YAG and polycrystalline ZnSe, respectively. The formation of stable and robust single filaments along with the visible-to-mid-infrared SCG is obtained with a pump energy of up to 100 μJ in a 6-mm-long YAG medium. To the best of the authors’ knowledge, this is the highest-energy multi-octave-spanning SCG from a laser filament in a solid. On the other hand, the SCG and even-harmonic generation based on random quasi-phase matching (RQPM) are simultaneously observed from the single filaments in a 6-mm-long polycrystalline ZnSe medium with a pump energy of up to 15 μJ. The numerical simulations based on unidirectional pulse propagation equation and RQPM show excellent agreement with the measured multi-octave-spanning SCG and even-harmonic generation. They also reveal the temporal structure of mid-infrared filaments, such as soliton-like self-compression in YAG and pulse broadening in ZnSe.

Optics↗
DOE OSTI2021

A Polar Magnetic and Insulating Double Corundum Oxide: Mn2MnSbO6 with Ordered Mn(II) and Mn(III) Ions

A new magnetic insulator Mn2MnSbO6 with a polar crystal structure and an ordered Mn2+ and Mn3+ arrangement was synthesized under a high pressure of 7.5 GPa and 1300 degrees C. The crystal structure of Mn2MnSbO6, investigated by synchrotron powder X-ray diffraction, was found to be isomorphous with that of Ni3TeO6-type, space group R3. The non-centrosymmetric structure was confirmed by the second-harmonic generation measurements. The X-ray absorption near-edge spectroscopy measurement confirmed the nominal oxidation states of Mn22+Mn3+SbO6. Magnetic measurements indicate that Mn2MnSbO6 orders antiferromagnetically below 44 K and undergoes a field-induced spin-flop transition at 5 K. First-principles calculations indicate an antiferromagnetic ground state with up/up/up/down/down/down (uuuddd) spin configuration of the six crystallographically unique Mn ions in the c-axis doubled magnetic structure. The density functional theory calculations also substantiate the experimentally observed charge ordering of the Mn2+/Mn3+ ions and the insulating behavior due to a bandgap of 0.52 eV. To the best of our knowledge, this is the first double corundum oxide containing Jahn-Teller active Mn3+ ions.

Feng, Hai L.↗
DOE OSTI2023

Pynta-An Automated Workflow for Calculation of Surface and Gas-Surface Kinetics

Many important industrial processes rely on heterogeneous catalytic systems. However, given all possible catalysts and conditions of interest, it is impractical to optimize most systems experimentally. Automatically generated microkinetic models can be used to efficiently consider many catalysts and conditions. However, these microkinetic models require accurate estimation of many thermochemical and kinetic parameters. Manually calculating these parameters is tedious and error prone, involving many interconnected computations. Here, we present Pynta, a workflow software for automating the calculation of surface and gas–surface reactions. Pynta takes the reactants, products, and atom maps for the reactions of interest, generates sets of initial guesses for all species and saddle points, runs all optimizations, frequency, and IRC calculations, and computes the associated thermochemistry and rate coefficients. It is able to consider all unique adsorption configurations for both adsorbates and saddle points, allowing it to handle high index surfaces and bidentate species. Pynta implements a new saddle point guess generation method called harmonically forced saddle point searching (HFSP). HFSP defines harmonic potentials based on the optimized adsorbate geometries and which bonds are breaking and forming that allow initial placements to be optimized using the GFN1-xTB semiempirical method to create reliable saddle point guesses. This method is reaction class agnostic and fast, allowing Pynta to consider all possible adsorbate site placements efficiently. We demonstrate Pynta on 11 diverse reactions involving monodenate, bidentate, and gas-phase species, many distinct reaction classes, and both a low and a high index facet of Cu. Our results suggest that it is very important to consider reactions between adsorbates adsorbed in all unique configurations for interadsorbate group transfers and reactions on high index surfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗