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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Two-dimensional electronic–vibrational spectroscopy: Exploring the interplay of electrons and nuclei in excited state molecular dynamics

Two-dimensional electronic-vibrational spectroscopy (2DEVS) is an emerging spectroscopic technique which exploits two different frequency ranges for the excitation (visible) and detection (infrared) axes of a 2D spectrum. In contrast to degenerate 2D techniques, such as 2D electronic or 2D infrared spectroscopy, the spectral features of a 2DEV spectrum report cross correlations between fluctuating electronic and vibrational energy gaps rather than autocorrelations as in the degenerate spectroscopies. The center line slope of the spectral features reports on this cross correlation function directly and can reveal specific electronic-vibrational couplings and rapid changes in the electronic structure, for example. The involvement of the two types of transition moments, visible and infrared, makes 2DEVS very sensitive to electronic and vibronic mixing. 2DEV spectra also feature improved spectral resolution, making the method valuable for unraveling the highly congested spectra of molecular complexes. The unique features of 2DEVS are illustrated in this paper with specific examples and their origin described at an intuitive level with references to formal derivations provided. Although early in its development and far from fully explored, 2DEVS has already proven to be a valuable addition to the tool box of ultrafast nonlinear optical spectroscopy and is of promising potential in future efforts to explore the intricate connection between electronic and vibrational nuclear degrees of freedom in energy and charge transport applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Using extended MHD to explore lasers as a trigger for x-pinches

X-pinches have been shown to be a source of extremely intense x-ray emissions useful for diagnosing plasma dynamics and imaging biological objects. The most striking feature of an x-pinch is the hotspot, the point source from where all the x rays come from. Unfortunately, the exact timing and location of the hotspot are still unpredictable. Since an x-pinch hotspot forms from instabilities (like an m = 0 mode), we will computationally explore whether we can use a high-power laser to control the timing and location of these instabilities. Our goal is to reduce the temporal and spatial jitter associated with the x-ray burst. Using an extended MHD (XMHD) code, we explore the non-relativistic instability generation using a current profile of a 250 kA linear transformer driver system and laser characteristics of SLAC's Matter in Extreme Conditions laboratory. Our results include both laser-penetration results using a boundary-defined electromagnetic (EM) wave and instability results from a power-deposition method.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

An in-silico NMR laboratory for nuclear magnetic shieldings computed via finite fields: Exploring nucleus-specific renormalizations of MP2 and MP3

Here we developed and implemented a method-independent, fully numerical, finite difference approach to calculating nuclear magnetic resonance shieldings, using gauge-including atomic orbitals. The resulting capability can be used to explore non-standard methods, given only the energy as a function of finite-applied magnetic fields and nuclear spins. For example, standard second-order Møller-Plesset theory (MP2) has well-known efficacy for 1H and 13C shieldings and known limitations for other nuclei such as 15N and 17O. It is, therefore, interesting to seek methods that offer good accuracy for 15N and 17O shieldings without greatly increased compute costs, as well as exploring whether such methods can further improve 1H and 13C shieldings. Using a small molecule test set of 28 species, we assessed two alternatives: κ regularized MP2 (κ-MP2), which provides energy-dependent damping of large amplitudes, and MP2.X, which includes a variable fraction, X, of third-order correlation (MP3). The aug-cc-pVTZ basis was used, and coupled cluster with singles and doubles and perturbative triples [CCSD(T)] results were taken as reference values. Our κ-MP2 results reveal significant improvements over MP2 for 13C and 15N, with the optimal κ value being element-specific. κ-MP2 with κ = 2 offers a 30% rms error reduction over MP2. For 15N, κ-MP2 with κ = 1.1 provides a 90% error reduction vs MP2 and a 60% error reduction vs CCSD. On the other hand, MP2.X with a scaling factor of 0.6 outperformed CCSD for all heavy nuclei. These results can be understood as providing renormalization of doubles amplitudes to partially account for neglected triple and higher substitutions and offer promising opportunities for future applications.

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

Reinforcement learning based hybrid bond-order coarse-grained interatomic potentials for exploring mesoscale aggregation in liquid–liquid mixtures

Exploring mesoscopic physical phenomena has always been a challenge for brute-force all-atom molecular dynamics simulations. Although recent advances in computing hardware have improved the accessible length scales, reaching mesoscopic timescales is still a significant bottleneck. Coarse-graining of all-atom models allows robust investigation of mesoscale physics with a reduced spatial and temporal resolution but preserves desired structural features of molecules, unlike continuum-based methods. Here, we present a hybrid bond-order coarse-grained forcefield (HyCG) for modeling mesoscale aggregation phenomena in liquid–liquid mixtures. The intuitive hybrid functional form of the potential offers interpretability to our model, unlike many machine learning based interatomic potentials. We parameterize the potential with the continuous action Monte Carlo Tree Search (cMCTS) algorithm, a reinforcement learning (RL) based global optimizing scheme, using training data from all-atom simulations. The resulting RL-HyCG correctly describes mesoscale critical fluctuations in binary liquid–liquid extraction systems. cMCTS, the RL algorithm, accurately captures the mean behavior of various geometrical properties of the molecule of interest, which were excluded from the training set. The developed potential model along with the RL-based training workflow could be applied to explore a variety of other mesoscale physical phenomena that are typically inaccessible to all-atom molecular dynamics simulations.

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

Using the Metropolis algorithm to explore the loss surface of a recurrent neural network

In the limit of small trial moves the Metropolis Monte Carlo algorithm is equivalent to gradient descent on the energy function in the presence of Gaussian white noise. This observation was originally used to demonstrate a correspondence between Metropolis Monte Carlo moves of model molecules and overdamped Langevin dynamics, but it also applies in the context of training a neural network: making small random changes to the weights of a neural network, accepted with the Metropolis probability, with the loss function playing the role of energy, has the same effect as training by explicit gradient descent in the presence of Gaussian white noise. We explore this correspondence in the context of a simple recurrent neural network. We also explore regimes in which this correspondence breaks down, where the gradient of the loss function becomes very large or small. In these regimes the Metropolis algorithm can still effect training, and so can be used as a probe of the loss function of a neural network in regimes in which gradient descent struggles. We also show that training can be accelerated by making purposely-designed Monte Carlo trial moves of neural-network weights.

Casert, Corneel↗
DOE OSTI2025

RANGE: A robust adaptive nature-inspired global explorer of potential energy surfaces

With the growing demand for realistic representations of chemical structures and the advent of exascale computing, the intelligent sampling of potential energy surfaces and efficient identification of global minima have become more essential but also more feasible. Building on prior studies demonstrating the efficiency of the Artificial Bee Colony (ABC) swarm intelligence algorithm, we report a hybrid metaheuristic framework that integrates the adaptive exploration capabilities of ABC coupled with the exploitation strengths of genetic algorithms (GA) in a scalable, Python-based implementation. The resulting tool, RANGE (Robust Adaptive Nature-inspired Global Explorer), provides seamless interfaces to multiple potential energy evaluators, either directly or via widely used Python libraries, and is designed for high-performance computing environments. We describe the implementation details of RANGE and evaluate its performance, relative to ABC- or GA-alone based algorithms, on a variety of chemical systems, including molecular clusters and heterogeneous surfaces. In conclusion, our results demonstrate RANGE’s efficiency, robustness, and broad applicability in addressing challenging global optimization problems in computational chemistry and materials science.

Algorithms and data structure↗
DOE OSTI2014

Science with a wide-field UV transient explorer

The time-variable electromagnetic sky has been well-explored at a wide range of wavelengths. In contrast, the ultra-violet (UV) variable sky is relatively poorly explored, even though it offers exciting scientific prospects. Here, we review the potential scientific impact of a wide-field UV survey on the study of explosive and other transient events, as well as known classes of variable objects, such as active galactic nuclei and variable stars. We quantify our predictions using a fiducial set of observational parameters which are similar to those envisaged for the proposed ULTRASAT mission. We show that such a mission would be able to revolutionize our knowledge about massive star explosions by measuring the early UV emission from hundreds of events, revealing key physical parameters of the exploding progenitor stars. Such a mission would also detect the UV emission from many tens of tidal-disruption events of stars by supermassive black holes at galactic nuclei and enable a measurement of the rate of such events. The overlap of such a wide-field UV mission with existing and planned gravitational-wave and high-energy neutrino telescopes makes it especially timely.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Exploring atmospheres of hot mini-Neptune and extrasolar giant planets orbiting different stars with application to HD 97658b, WASP-12b, CoRoT-2b, XO-1b, and HD 189733b

We calculated an atmospheric grid for hot mini-Neptune and giant exoplanets that links astrophysical observable parameters—orbital distance and stellar type—with the chemical atmospheric species expected. The grid can be applied to current and future observations to characterize exoplanet atmospheres and serves as a reference to interpret atmospheric retrieval analysis results. To build the grid, we developed a one-dimensional code for calculating the atmospheric thermal structure and linked it to a photochemical model that includes disequilibrium chemistry (molecular diffusion, vertical mixing, and photochemistry). We compare the thermal profiles and atmospheric composition of planets at different semimajor axes (0.01 AU ≤ a ≤ 0.1 AU) orbiting F, G, K, and M stars. Temperature and UV flux affect chemical species in the atmosphere. We explore which effects are due to temperature and which are due to stellar characteristics, showing the species most affected in each case. CH{sub 4} and H{sub 2}O are the most sensitive to UV flux, H displaces H{sub 2} as the most abundant gas in the upper atmosphere for planets receiving a high UV flux. CH{sub 4} is more abundant for cooler planets. We explore vertical mixing, to inform degeneracies on our models and in the resulting spectral observables. For lower pressures, observable species like H{sub 2}O or CO{sub 2} can indicate the efficiency of vertical mixing, with larger mixing ratios for a stronger mixing. By establishing the grid, testing the sensitivity of the results, and comparing our model to published results, our paper provides a tool to estimate what observations could yield. We apply our model to WASP-12b, CoRoT-2b, XO-1b, HD189733b, and HD97658b.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

EXPLORING THE POSSIBILITY OF O AND Ne CONTAMINATION IN ULYSSES OBSERVATIONS OF INTERSTELLAR HELIUM

We explore the possibility that interstellar O and Ne may be contributing to the particle signal from the GAS instrument on Ulysses, which is generally assumed to be entirely He. Motivating this study is the recognition that an interstellar temperature higher than any previously estimated from Ulysses data could potentially resolve a discrepancy between Ulysses He measurements and those from the Interstellar Boundary Explorer (IBEX). Contamination by O and Ne could lead to Ulysses temperature measurements that are too low. We estimate the degree of O and Ne contamination necessary to increase the inferred Ulysses temperature to 8500 K, which would be consistent with both the Ulysses and IBEX data given the same interstellar flow speed. We find that producing the desired effect requires a heavy element contamination level of ∼9% of the total Ulysses/GAS signal. However, this degree of heavy element contribution is about an order of magnitude higher than expected based on our best estimates of detection efficiencies, ISM abundances, and heliospheric survival probabilities, making it unlikely that heavy element contamination is significantly affecting temperatures derived from Ulysses data.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

Exploring J/ψ Production Mechanism at the Future Electron-Ion Collider

We propose to use transverse momentum p T distribution of J/ψ production at the future Electron Ion Collider (EIC) to explore the production mechanism of heavy quarkonia in high energy collisions. We apply QCD and QED collinear factorization to the production of a $c\bar{c}$ pair at high p T , and non-relativistic QCD factorization to the hadronization of the pair to a J/ψ. We evaluate J/ψ p T -distribution at both leading and next-to-leading order in strong coupling, and show that production rates for various color-spin channels of a $c\bar{c}$ pair in electron-hadron collisions are very different from that in hadron-hadron collisions, which provides a strong discriminative power to determine various transition rates for the pair to become a J/ψ. We predict that the J/ψ produced in electron-hadron collisions is likely unpolarized, and the production is an ideal probe for gluon distribution of colliding hadron (or nucleus). We find that the J/ψ production is dominated by the color-octet channel, providing an excellent probe to explore the gluon medium in large nuclei at the EIC.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Exploring redshift-space distortions in large-scale structure

We explore and compare different ways large-scale structure observables in redshift-space and real space can be connected. These include direct computation in Lagrangian space, moment expansions and two formulations of the streaming model. Here we derive for the first time a Fourier space version of the streaming model, which yields an algebraic relation between the real- and redshift-space power spectra which can be compared to earlier, phenomenological models. By considering the redshift-space 2-point function in both configuration and Fourier space, we show how to generalize the Gaussian streaming model to higher orders in a systematic and computationally tractable way. We present a closed-form solution to the Zeldovich power spectrum in redshift space and use this as a framework for exploring convergence properties of different expansion approaches. While we use the Zeldovich approximation to illustrate these results, much of the formalism and many of the relations we derive hold beyond perturbation theory, and could be used with ingredients measured from N-body simulations or in other areas requiring decomposition of Cartesian tensors times plane waves. Lastly, we finish with a discussion of the redshift-space bispectrum, bias and stochasticity and terms in Lagrangian perturbation theory up to 1-loop order.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2021

The large scale polarization explorer (LSPE) for CMB measurements: performance forecast

The measurement of the polarization of the Cosmic Microwave Background (CMB) radiation is one of the current frontiers in cosmology. In particular, the detection of the divergence-free component of the polarization field, the B-mode component, reveals the presence of gravitational waves in the early Universe. The detection of such component is at the moment the most promising technique to probe the inflationary theory describing the very early evolution of the Universe. The measurement of the polarization of the Cosmic Microwave Background (CMB) radiation is one of the current frontiers in cosmology. In particular, the detection of the primordial divergence-free component of the polarization field, the B-mode, could reveal the presence of gravitational waves in the early Universe. The detection of such a component is at the moment the most promising technique to probe the inflationary theory describing the very early evolution of the Universe. We present the updated performance forecast of the Large Scale Polarization Explorer (LSPE), a program dedicated to the measurement of the CMB polarization. LSPE is composed of two instruments: LSPE-Strip, a radiometer-based telescope on the ground in Tenerife-Teide observatory, and LSPE-SWIPE (Short-Wavelength Instrument for the Polarization Explorer) a bolometer-based instrument designed to fly on a winter arctic stratospheric long-duration balloon. The program is among the few dedicated to observation of the Northern Hemisphere, while most of the international effort is focused into ground-based observation in the Southern Hemisphere. Measurements are currently scheduled in Winter 2022/23 for LSPE-SWIPE, with a flight duration up to 15 days, and in Summer 2022 with two years observations for LSPE-Strip. In this work, we describe the main features of the two instruments, identifying the most critical aspects of the design, in terms of impact on the performance forecast. We estimate the expected sensitivity of each instrument and propagate their combined observing power to the sensitivity to cosmological parameters, including the effect of scanning strategy, component separation, residual foregrounds and partial sky coverage. We also set requirements on the control of the most critical systematic effects and describe techniques to mitigate their impact. LSPE will reach a sensitivity in tensor-to-scalar ratio of σr < 0.01, set an upper limit r < 0.015 at 95% confidence level, and improve constraints on other cosmological parameters.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Exploring the effect of ELM and code-coupling frequencies on plasma and material modeling of dynamic recycling in divertors

Abstract Integrated modeling of plasma-surface interactions provides a comprehensive and self-consistent description of the system, moving the field closer to developing predictive and design capabilities for plasma facing components. One such workflow, including descriptions for the scrape-off-layer plasma, ion-surface interactions and the sub-surface evolution, was previously used to address steady-state scenarios and has recently been extended to incorporate time-dependence and two-way information flow. The new model can address dynamic recycling in transient scenarios, such as the application presented in this paper: the evolution of W samples pre-damaged by helium and exposed to ELMy H-mode plasmas in the DIII-D DiMES. A first set of simulations explored the effect of ELM frequency. This study was discussed in detail in this conference’s proceedings and is summarized here. The 2nd set of simulations, which is the focus of this paper, explores the effect of code-coupling frequency. These simulations include initial SOLPS solutions converged to the inter-ELM state, ion impact energy ( E in ) and angles ( A in ) calculated by hPIC2, and an improved heat transfer description in Xolotl. The model predicts increases in particle fluxes and decreases in heat fluxes by 10%–20% with the coupling time-step. Compared with the first set of simulations, the less shallow impact angle leads to smaller reflection rates and significant D implantation. The higher fraction of implanted flux (and deeper), in particular during ELMs, increases the accumulated D content in the W near-surface region. Future expansion of the workflow includes coupling to hPIC2 and GITR to ensure accurate descriptions of E in and A in , and W impurity transport.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Exploring Two Approaches for an End-to-End Scientific Analysis Workflow

The advance of the scientific discovery process is accomplished by the integration of independently-developed programs run on disparate computing facilities into coherent workflows usable by scientists who are not experts in computing. For such advancement, we need a system which scientists can use to formulate analysis workflows, to integrate new components to these workflows, and to execute different components on resources that are best suited to run those components. In addition, we need to monitor the status of the workflow as components get scheduled and executed, and to access the intermediate and final output for visual exploration and analysis. Finally, it is important for scientists to be able to share their workflows with collaborators. Moreover we have explored two approaches for such an analysis framework for the Large Synoptic Survey Telescope (LSST) Dark Energy Science Collaboration (DESC), the first one is based on the use and extension of Galaxy, a web-based portal for biomedical research, and the second one is based on a programming language, Python. In our paper, we present a brief description of the two approaches, describe the kinds of extensions to the Galaxy system we have found necessary in order to support the wide variety of scientific analysis in the cosmology community, and discuss how similar efforts might be of benefit to the HEP community.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Exploring the environmental drivers of human blastomycosis cases in the Midwestern United States

Blastomycosis is a fungal infection endemic to the eastern United States (US) and Canada caused by the inhalation of the fungi Blastomyces spp. Currently, the environmental drivers of disease dynamics are poorly understood. The goal of our work was to explore what environmental conditions are associated with the annual presence of blastomycosis cases, and therefore are potentially explanatory of the ecological niche of Blastomyces. We examined the relationships between reported cases of blastomycosis in three Midwestern US states (Michigan, Minnesota, and Wisconsin) from 2007–2017 in relation to eleven hypothesized environmental conditions, including climate, stream and soil mineral content, and land cover variables. Then, we fit logistic regression models to explore the relationships between the environmental variables and yearly blastomycosis case occurrence. Mean soil moisture, stream sediment mercury content, percent of water within the county, and woody wetlands land cover were all positively associated with the presence of annual cases, with woody wetlands having the most consistent signal across the three states. We also found significant differences in the likelihood of case presence between US states that were not explained by the variables in our model, suggesting state-level differences in case reporting and disease awareness. Our results provide a perspective on potential biological hypotheses to further test regarding environmental controls on the life cycle and ecological niche of Blastomyces.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2023

A unified exploration of the chronology of the Galaxy

The Milky Way has distinct structural stellar components linked to its formation and subsequent evolution, but disentangling them is non-trivial. With the recent availability of high-quality data for a large numbers of stars in the Milky Way, it is a natural next step for research in the evolution of the Galaxy to perform automated explorations with unsupervised methods of the structures hidden in the combination of large-scale spectroscopic, astrometric, and asteroseismic data sets. We determine precise stellar properties for 21 076 red giants, mainly spanning 2–15 kpc in Galactocentric radii, making it the largest sample of red giants with measured asteroseismic ages available to date. We explore the nature of different stellar structures in the Galactic disc by using Gaussian mixture models as an unsupervised clustering method to find substructure in the combined chemical, kinematic, and age subspace. The best-fitting mixture model yields four distinct physical Galactic components in the stellar disc: the thin disc, the kinematically heated thin disc, the thick disc, and the stellar halo. We find hints of an age asymmetry between the Northern and Southern hemisphere, and we measure the vertical and radial age gradient of the Galactic disc using the asteroseismic ages extended to further distances than previous studies.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Exploring the origin of the distance bimodality of stars in the periphery of the Small Magellanic Cloud with APOGEE and Gaia

ABSTRACT The Magellanic Cloud system represents a unique laboratory for study of both interacting dwarf galaxies and the ongoing process of the formation of the Milky Way and its halo. We focus on one aspect of this complex, three-body interaction – the dynamical perturbation of the Small Magellanic Cloud (SMC) by the Large Magellanic Cloud (LMC), and specifically potential tidal effects on the SMC’s eastern side. Using Gaia astrometry and the precise radial velocities (RVs) and multielement chemical abundances from Apache Point Observatory Galactic Evolution Experiment (APOGEE-2) Data Release 17, we explore the well-known distance bimodality on the eastern side of the SMC. Through estimated stellar distances, proper motions, and RVs, we characterize the kinematics of the two populations in the bimodality and compare their properties with those of SMC populations elsewhere. Moreover, while all regions explored by APOGEE seem to show a single chemical enrichment history, the metallicity distribution function (MDF), of the ‘far’ stars on the eastern periphery of the SMC is found to resemble that for the more metal-poor fields of the western periphery, whereas the MDF for the ‘near’ stars on the eastern periphery resembles that for stars in the SMC Centre. The closer eastern periphery stars also show RVs (corrected for SMC rotation and bulk motion) that are, on average, approaching us relative to all other SMC populations sampled. We interpret these trends as evidence that the near stars on the eastern side of the SMC represent material pulled out of the central SMC as part of its tidal interaction with the LMC.

Almeida, Andres (ORCID:0009000007332479)↗
DOE OSTI2016

Extremes of the jet–accretion power relation of blazars, as explored by NuSTAR

Hard X-ray observations are crucial to study the non-thermal jet emission from high-redshift, powerful blazars. We observed two bright z > 2 flat spectrum radio quasars (FSRQs) in hard X-rays to explore the details of their relativistic jets and their possible variability. S5 0014+81 (at z = 3.366) and B0222+185 (at z=2.690) have been observed twice by the Nuclear Spectroscopic Telescope Array (NuSTAR) simultaneously with Swift /XRT, showing different variability behaviors. We found that NuSTAR is instrumental to explore the variability of powerful high-redshift blazars, even when no gamma-ray emission is detected. The two sources have proven to have respectively the most luminous accretion disk and the most powerful jet among known blazars. Furthermore, thanks to these properties, they are located at the extreme end of the jet-accretion disk relation previously found for gamma-ray detected blazars, to which they are consistent.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗