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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 109 records · Page 6
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

A statistical model to predict ignition probability

Ignition capability is a critical design constraint for aeronautical gas turbines. However the current trend toward overall lean burn is detrimental to the engine ignition and relight and the ignition system must be adapted to ensure a fast and reliable light-round in all circumstances. As ignition is a stochastic phenomenon, the optimization of an ignition system requires to build ignition probability maps, which is difficult and costly with either experiment or numerical simulation as both require many tests. Here, this work proposes a model to predict the ignition probability map, knowing only flow statistics in non-reacting conditions, i.e., with only one test. The originality of the model is to construct statistics of the flame kernel trajectory, which are then combined with local flow indicators to evaluate the ignition probability at the considered sparking location. Application to a swirled burner operated in premixed, non-premixed and spray combustion modes illustrates the model concepts and demonstrates its ability to recover the experimental ignition map with good accuracy.

42 ENGINEERING↗
DOE OSTI2022

Identifying Majorana vortex modes via nonlocal transport

The combination of two-dimensional Dirac surface states with s-wave superconductivity is expected to generate localized topological Majorana zero modes in vortex cores. Putative experimental signatures of these modes have been reported for heterostructures of proximitized topological insulators, iron-based superconductors or certain transition metal dichalcogenides. Despite these efforts, the Majorana nature of the observed excitation is still under debate. In this work, we propose to identify the presence of Majorana vortex modes using a nonlocal transport measurement protocol originally employed for one-dimensional settings. In the case of an isolated subgap state, the protocol provides a spatial map of the ratio of local charge- and probability-density which offers a clear distinction between Majorana and ordinary fermionic modes. We show that these distinctive features survive in the experimentally relevant case of hybridizing vortex core modes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Appendices for Geothermal Exploration Artificial Intelligence Report

The Geothermal Exploration Artificial Intelligence looks to use machine learning to spot geothermal identifiers from land maps. This is done to remotely detect geothermal sites for the purpose of energy uses. Such uses include enhanced geothermal system (EGS) applications, especially regarding finding locations for viable EGS sites. This submission includes the appendices and reports formerly attached to the Geothermal Exploration Artificial Intelligence Quarterly and Final Reports. The appendices below include methodologies, results, and some data regarding what was used to train the Geothermal Exploration AI. The methodology reports explain how specific anomaly detection modes were selected for use with the Geo Exploration AI. This also includes how the detection mode is useful for finding geothermal sites. Some methodology reports also include small amounts of code. Results from these reports explain the accuracy of methods used for the selected sites (Brady Desert Peak and Salton Sea). Data from these detection modes can be found in some of the reports, such as the Mineral Markers Maps, but most of the raw data is included the DOE Database which includes Brady, Desert Peak, and Salton Sea Geothermal Sites.

15 GEOTHERMAL ENERGY↗
DOE OSTI2026

Exploring Excited State Proton Transfer Dynamics upon Ultraviolet Excitation

Excited state intramolecular proton transfer (ESIPT) has been investigated in two prototypical systems─salicylaldehyde azine (SAA) and 1,5-dihydroxyanthraquinone (DHAQ)─using transient absorption spectroscopy upon ultraviolet excitation into the less studied higher excited (S n ) manifold. Excitation with sub-30 fs pulses and broadband visible probing has allowed for direct measurement of the ESIPT rate. In conjunction with steady-state measurements and TD-DFT calculations, a complete delineation of the ultrafast photophysics has been carried out. In SAA, ESIPT remains ultrafast (∼30 fs), consistent with previous S 1 excitation studies. Coherent vibrational beats maps reveal significant wavelength dependence, however. Theoretical analysis suggests that the observed modes and their intensities in coherent vibrational spectra are modulated by the nature of the electronically excited state. In DHAQ, the first direct observation of ESIPT presents a time-constant of ∼85 fs, and a slower component of 9 ps, akin to previous reports on double-proton transfer systems. Collectively, the results suggest that while the ultrafast ESIPT rate remains largely invariant vis-à-vis the excitation energy, the product yield, as well as accompanying coherent oscillations, may be substantively altered, owing to the existence of alternative decay pathways.

excited states↗
DOE OSTI2021

Experimental Observation of Magnetic Island Heteroclinic Bifurcation in Tokamaks

We report empirical observations of magnetic island heteroclinic bifurcation for the first time. This behavior is observed in interacting coupled 2/1 tearing modes in the core of a DIII-D tokamak plasma. Poincaré maps constrained by measured magnetic amplitudes and phasing show bifurcation from heteroclinic to homoclinic topology in the 2/1 island as the 4/2 relative amplitude (R 4/2 ) decreases. Initially, the local electron temperature peak in the 2/1 island splits, consistent with two O points. As R 4/2 decreases a single peak forms, consistent with one O point. Lastly, these call for developing tearing stability theory and control solutions for heteroclinic islands in tokamaks.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Single-molecule infrared spectroscopy with scanning tunneling microscopy

Probing vibrations at the single-molecule level is essential for achieving bond-specific chemical control in realistic heterogeneous environments. Here, we introduce a new measurement scheme that integrates frequency-tunable infrared excitation with scanning tunneling microscopy to characterize vibration-mediated nuclear motions of single molecules. We first validated the technique by monitoring the infrared-induced rotation of the ethynyl radical and then applied it to mapping pyrrolidine’s conformational dynamics. The resulting broadband spectra captured fundamental vibrational modes together with rich overtone and combination bands inaccessible by conventional methods, which we confirmed with isotopic substitutions. Density functional theory calculations showed that delocalized modes coupled with pyrrolidine ring puckering drive the structural transition, revealing altered selection rules compared with traditional infrared spectroscopy. Here, this new experimental platform enables molecular vibrations and transformations to be probed with atomic precision.

Liang, Kangkai [University of California, San Dieg↗
DOE OSTI2020

Design and pre-flight performance of SPIDER 280 GHz receivers

In this work we describe upgrades to the Spider balloon-borne telescope in preparation for its second flight, currently planned for December 2021. The Spider instrument is optimized to search for a primordial B-mode polarization signature in the cosmic microwave background at degree angular scales. During its first flight in 2015, Spider mapped ~10% of the sky at 95 and 150 GHz. The payload for the second Antarctic flight will incorporate three new 280 GHz receivers alongside three refurbished 95- and 150 GHz receivers from Spider's first flight. In this work we discuss the design and characterization of these new receivers, which employ over 1500 feedhorn-coupled transition-edge sensors. We describe pre-flight laboratory measurements of detector properties, and the optical performance of completed receivers. These receivers will map a wide area of the sky at 280 GHz, providing new information on polarized Galactic dust emission that will help to separate it from the cosmological signal.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Spatiotemporal mapping of mesoscopic liquid dynamics

The study of liquid dynamics at mesoscopic scales is still strewn with difficulty due to limitations in theory and experiment. Historically, significant attention has been given to the analysis of space-time correlation functions and their frequency-Fourier transforms at a few discrete wave numbers. The massive computing power afforded by modern high performance computing clusters and the advent of a wide-angle neutron spin-echo spectrometer, however, have unlocked a more intuitive and fruitful approach to this problem. Using molecular dynamics simulations, here we demonstrate the benefits of spatiotemporally mapping intermediate scattering functions on a dense grid of correlation times and wave numbers. Four model systems are investigated: a Lennard-Jones liquid, a coarse-grained bead-spring polymer, a molten sodium chloride, and a poly(ethylene oxide) melt. We show that the spatiotemporal mapping approach is particularly useful for elucidating the mesoscopic dynamics in these liquids, where several underlying mechanisms, such as molecular relaxations, hydrodynamic modes, and nonhydrodynamic excitations, are potentially at play. Therefore, compared to the traditional method, direct visualization of density space-time correlation functions on two-dimensional color maps permits appraisals of complicated dynamical behavior at mesoscales in a global manner. For example, the scaling relations between space and time for different types of molecular motions can be straightforwardly identified on these plots, without any model-dependent analysis. Additionally, we show how theoretical ideas regarding collective mesoscopic dynamics, such as the classical hydrodynamic theory, the convolution approximation, and a recently proposed phenomenological model, can be discussed in terms of the global features of spatiotemporal maps of intermediate scattering functions. The new perspective offered by the spatiotemporal mapping method should prove useful for the study of liquid dynamics in general.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Mode stability for massless scalars in five-dimensional black hole backgrounds

The mode stability of the Kerr black hole in four dimensions was demonstrated by Whiting in 1989, by separating the Teukolsky equation that describes gravitational perturbations and then transforming the radial and angular equations in such a way that the problem can be reformulated as a wave equation in an auxiliary spacetime in which the proof of stability is greatly simplified, owing to the absence of an ergoregion. As a preliminary step towards extending these ideas to higher-dimensional black holes, we study the mode stability of the massless scalar wave equation in the five-dimensional black hole solutions of Einstein gravity and supergravity. We show how the wave equation can again be mapped into one in an auxiliary spacetime in which there is no ergoregion, allowing us to give a proof of the mode stability of the solutions of the scalar wave equation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

Field-level reconstruction from foreground-contaminated 21-cm maps

Current and upcoming 21-cm experiments will soon be able to map 21-cm spatial fluctuations in three dimensions for a wide range of redshifts. However, bright foreground contamination and the nature of radio interferometry create significant challenges, making it difficult to access rich cosmological information from the Fourier modes that lie within the “foreground wedge”. Here, in this work, we introduce two approaches aiming to reconstruct the full 21-cm density field, including the missing modes in the wedge: (a) a field-level inference under an effective field theory (EFT) framework; (b) a diffusion-based deep generative model trained on simulations. Under the EFT framework, we implement a fully differentiable forward model that maps the initial conditions of matter fluctuations to the observed, foreground-filtered 21-cm maps. This enables a gradient-based sampler to simultaneously sample the initial conditions and bias parameters, allowing a physically motivated mode reconstruction. Alternatively, we apply a variational diffusion model to perform 21-cm density reconstruction at the map level. Our model is trained on semi-numerical simulations over a wide range of astrophysical parameters. Our results from both approaches should provide improved cosmological constraints from the field level and also enable cross-correlation between experiments that have little or no overlapping modes.

cosmological perturbation theory↗
DOE OSTI2020

Planck 2018 results XI. Polarized dust foregrounds

The study of polarized dust emission has become entwined with the analysis of the cosmic microwave background (CMB) polarization in the quest for the curl-like B-mode polarization from primordial gravitational waves and the low-multipole E-mode polarization associated with the reionization of the Universe. We used the new Planck PR3 maps to characterize Galactic dust emission at high latitudes as a foreground to the CMB polarization and use end-to-end simulations to compute uncertainties and assess the statistical significance of our measurements. We present Planck EE, BB, and TE power spectra of dust polarization at 353 GHz for a set of six nested high-Galactic-latitude sky regions covering from 24 to 71% of the sky. We present power-law fits to the angular power spectra, yielding evidence for statistically significant variations of the exponents over sky regions and a difference between the values for the EE and BB spectra, which for the largest sky region are α EE = -2.42 ± 0.02 and α BB = -2.54 ± 0.02, respectively. The spectra show that the TE correlation and E/B power asymmetry discovered by Planck extend to low multipoles that were not included in earlier Planck polarization papers due to residual data systematics. We also report evidence for a positive TB dust signal. Combining data from Planck and WMAP, we have determined the amplitudes and spectral energy distributions (SEDs) of polarized foregrounds, including the correlation between dust and synchrotron polarized emission, for the six sky regions as a function of multipole. This quantifies the challenge of the component-separation procedure that is required for measuring the low-ℓ reionization CMB E-mode signal and detecting the reionization and recombination peaks of primordial CMB B modes. The SED of polarized dust emission is fit well by a single-temperature modified black-body emission law from 353 GHz to below 70 GHz. For a dust temperature of 19.6 K, the mean dust spectral index for dust polarization is β d P = 1.53±0.02. The difference between indices for polarization and total intensity is β d P -β d I = 0.05±0.03. By fitting multi-frequency cross-spectra between Planck data at 100, 143, 217, and 353 GHz, we examine the correlation of the dust polarization maps across frequency. We find no evidence for a loss of correlation and provide lower limits to the correlation ratio that are tighter than values we derive from the correlation of the 217- and 353 GHz maps alone. If the Planck limit on decorrelation for the largest sky region applies to the smaller sky regions observed by sub-orbital experiments, then frequency decorrelation of dust polarization might not be a problem for CMB experiments aiming at a primordial B-mode detection limit on the tensor-to-scalar ratio r ≃ 0.01 at the recombination peak. However, the Planck sensitivity precludes identifying how difficult the component-separation problem will be for more ambitious experiments targeting lower limits on r.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

High-Brightness Self-seeded X-ray Free Electron Laser to Precisely Map Macromolecular Structure

Two datasets were uploaded. Run numbers #r0101~#r0112 were collected from self-seeded XFEL mode. Run numbers #r0079~#r0088 and #r0090 were collected from SASE mode. The run number is shown in the file name as "ue_191027_SFX_runnumber-c00.cxi.". To understand the effect of self-seeded XFEL source, we used the datasets from run numbers #r0102 to #r0112. Datasets used were randomly chosen. - SS1 is from #r0102~#r0112. - SS2 is from #r0102~#r0105 and #r0109. - SS3 is from #r0104 and #r0105. To compare self-seeded mode and SASE mode, we also used corresponding three SASE datasets labeled as SASE1, SASE2, and SASE3 from run numbers #r0079 to #r0089. Datasets used were randomly chosen. - SASE1 is from #r0079~#r0089. - SASE2 is from #r0080, #r0081, #r0085, #r0087. - SASE3 is composed of #r0079, #r0080.

Lysozyme↗
DOE OSTI2022

Long-lived period-doubled edge modes of interacting and disorder-free Floquet spin chains

Floquet spin chains have been a venue for understanding topological states of matter that are qualitatively different from their static counterparts by, for example, hosting π edge modes that show stable period-doubled dynamics. However the stability of these edge modes to interactions has traditionally required the system to be many-body localized in order to suppress heating. In contrast, here we show that even in the absence of disorder, and in the presence of bulk heating, π edge modes are long lived. Their lifetime is extracted from exact diagonalization and is found to be non-perturbative in the interaction strength. A tunneling estimate for the lifetime is obtained by mapping the stroboscopic time-evolution to dynamics of a single particle in Krylov subspace. In this subspace, the π edge mode manifests as the quasi-stable edge mode of an inhomogeneous Su-Schrieffer-Heeger model whose dimerization vanishes in the bulk of the Krylov chain.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Sim-Situ: A Framework for the Faithful Simulation of in situ Processing

The amount of data generated by numerical simulations in various scientific domains led to a fundamental redesign of how the analysis and visualization of simulation outputs are performed. The throughput and capacity of storage subsystems have not evolved as fast as the computing power in extreme-scale supercomputers, making the classical post-hoc approach highly inefficient. In situ processing has then emerged as a solution in which simulation and data analysis/visualization are intertwined for better performance and greater interactivity.Determining the best allocation, i.e., how many resources to allocate to simulation and analysis respectively, mapping, i.e., where and at which frequency to run the analysis/visualization, and data transfer mode is a complex task whose performance assessment is crucial to the efficient execution of in situ processing. However, such a performance evaluation of different strategies usually relies either on directly running them on the targeted execution environments, which can rapidly become extremely time- and resource-consuming, or on resorting to simplified models of the components of an in situ application, which can lack of realism. In both cases, the validity of the performance evaluation is limited.In this paper, we present Sim-Situ, a simulation-based framework for the faithful performance evaluation of in situ processing strategies. We designed Sim-Situ to reflect the typical features of in situ processing systems. Thanks to its modular design, Sim-situ has the necessary flexibility to easily and faithfully evaluate the behavior and performance of various allocation, mapping, and data transfer strategies. We illustrate the simulation capabilities of Sim-Situ on a Molecular Dynamics use case. We study the impact of different strategies on performance and show how users can leverage Sim-Situ to determine interesting tradeoffs when adding analysis/visualization components to their application.

Honoré, Valentin↗
DOE OSTI2026

SPT-3G D1: Foreground-Robust Lensing Templates for Primordial Gravitational Wave Searches

Gravitational lensing of the cosmic microwave background (CMB) generates B-mode polarization that acts as a source of contamination to searches for B modes generated by primordial gravitational waves (PGWs). The strongest constraint on PGW B modes is already significantly limited by lensing B modes, as shown in the most recent BICEP result. In this work, we present CMB lensing B-mode templates constructed using SPT-3G and Planck data, which characterize the lensing B modes and can be used to improve PGW B-mode searches. We use SPT-3G data from the 2019 and 2020 observing seasons for the E modes and the CMB-reconstructed lensing potential, and a cosmic infrared background (CIB) map from Planck as an external lensing tracer. To test for extragalactic foreground biases in the lensing template, we consider CMB lensing reconstruction variants with different levels of foreground immunity: the standard and profile-hardened global minimum variance (GMV) quadratic estimators, and a polarization-only quadratic estimator. We validate the template construction using Gaussian simulations and Agora simulations with realistic non-Gaussian foregrounds. From simulations, we find that foreground-induced biases are strongly suppressed for the template constructed with the profile-hardened GMV + CIB tracer, with residual bias below 10% of the statistical uncertainty on the template power spectrum. Data difference tests on this template similarly show no evidence for significant foreground contamination. This foreground-immune lensing template achieves delensed residual BB power of $A_{\rm lens}^{\rm res} \simeq 0.48$ averaged over $20 \leq \ell \leq 200$, the highest delensing efficiency lensing template to date. These results demonstrate and validate a method to construct foreground-robust lensing templates which will be used in upcoming delensed PGW B-mode analyses of BICEP data.

Nakato, Y. [Stanford U.]↗
DOE OSTI2024

Infrared Nanoimaging of Hydrogenated Perovskite Nickelate Memristive Devices

Solid-state devices made from correlated oxides, such as perovskite nickelates, are promising for neuromorphic computing by mimicking biological synaptic function. However, comprehending dopant action at the nanoscale poses a formidable challenge to understanding the elementary mechanisms involved. Here, we perform operando infrared nanoimaging of hydrogen-doped correlated perovskite, neodymium nickel oxide (H-NdNiO 3 , H-NNO), devices and reveal how an applied field perturbs dopant distribution at the nanoscale. This perturbation leads to stripe phases of varying conductivity perpendicular to the applied field, which define the macroscale electrical characteristics of the devices. Hyperspectral nano-FTIR imaging in conjunction with density functional theory calculations unveils a real-space map of multiple vibrational states of H-NNO associated with OH stretching modes and their dependence on the dopant concentration. Moreover, the localization of excess charges induces an out-of-plane lattice expansion in NNO which was confirmed by in situ X-ray diffraction and creates a strain that acts as a barrier against further diffusion. Our results and the techniques presented here hold great potential for the rapidly growing field of memristors and neuromorphic devices wherein nanoscale ion motion is fundamentally responsible for function.

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

Vibronic mixing enables ultrafast energy flow in light-harvesting complex II

Since the discovery of quantum beats in the two-dimensional electronic spectra of photosynthetic pigment-protein complexes over a decade ago, the origin and mechanistic function of these beats in photosynthetic light-harvesting has been extensively debated. The current consensus is that these long-lived oscillatory features likely result from electronic-vibrational mixing, however, it remains uncertain if such mixing significantly influences energy transport. Here, we examine the interplay between the electronic and nuclear degrees of freedom (DoF) during the excitation energy transfer (EET) dynamics of light-harvesting complex II (LHCII) with two-dimensional electronic-vibrational spectroscopy. Particularly, we show the involvement of the nuclear DoF during EET through the participation of higher-lying vibronic chlorophyll states and assign observed oscillatory features to specific EET pathways, demonstrating a significant step in mapping evolution from energy to physical space. These frequencies correspond to known vibrational modes of chlorophyll, suggesting that electronic-vibrational mixing facilitates rapid EET over moderately size energy gaps.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Coherence mapping to identify the intermediates of multi-channel dissociative ionization

Identifying the short-lived intermediates and reaction mechanisms of multi-channel radical cation fragmentation processes remains a current and important challenge to understanding and predicting mass spectra. We find that coherent oscillations in the femtosecond time-dependent yields of several product ions following ultrafast strong-field ionization represent spectroscopic signatures that elucidate their mechanism of formation and identify the intermediate(s) they originate from. Experiments on endo-dicyclopentadiene show that vibrational frequencies from various intermediates are mapped onto their resulting products. Aided by ab initio methods, we identify the vibrational modes of both the cleaved and intact molecular ion intermediates. These results confirm stepwise and concerted fragmentation pathways of the dicyclopentadiene ion. This study highlights the power of tracking the femtosecond dynamics of all product ions simultaneously and sheds further light onto one of the fundamental reaction mechanisms in mass spectrometry, the retro-Diels Alder reaction.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗