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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

INFLUENCE OF THE GALACTIC GRAVITATIONAL FIELD ON THE POSITIONAL ACCURACY OF EXTRAGALACTIC SOURCES

We investigate the influence of random variations of the Galactic gravitational field on the apparent celestial positions of extragalactic sources. The basic statistical characteristics of a stochastic process (first-order moments, an autocorrelation function and a power spectral density) are used to describe a light ray deflection in a gravitational field of randomly moving point masses as a function of the source coordinates. We map a 2D distribution of the standard deviation of the angular shifts in positions of distant sources (including reference sources of the International Celestial Reference Frame) with respect to their true positions. For different Galactic matter distributions the standard deviation of the offset angle can reach several tens of μ as (microarcsecond) toward the Galactic center, decreasing down to 4–6 μ as at high galactic latitudes. The conditional standard deviation (“jitter”) of 2.5 μ as is reached within 10 years at high galactic latitudes and within a few months toward the inner part of the Galaxy. The photometric microlensing events are not expected to be disturbed by astrometric random variations anywhere except the inner part of the Galaxy as the Einstein–Chvolson times are typically much shorter than the jittering timescale. While a jitter of a single reference source can be up to dozens of μ as over some reasonable observational time, using a sample of reference sources would reduce the error in relative astrometry. The obtained results can be used for estimating the physical upper limits on the time-dependent accuracy of astrometric measurements.

79 ASTRONOMY AND ASTROPHYSICS↗

Metalearners for estimating heterogeneous treatment effects using machine learning

There is growing interest in estimating and analyzing heterogeneous treatment effects in experimental and observational studies. We describe a number of metaalgorithms that can take advantage of any supervised learning or regression method in machine learning and statistics to estimate the conditional average treatment effect (CATE) function. Metaalgorithms build on base algorithms—such as random forests (RFs), Bayesian additive regression trees (BARTs), or neural networks—to estimate the CATE, a function that the base algorithms are not designed to estimate directly. We introduce a metaalgorithm, the X-learner, that is provably efficient when the number of units in one treatment group is much larger than in the other and can exploit structural properties of the CATE function. For example, if the CATE function is linear and the response functions in treatment and control are Lipschitz-continuous, the X-learner can still achieve the parametric rate under regularity conditions. We then introduce versions of the X-learner that use RF and BART as base learners. In extensive simulation studies, the X-learner performs favorably, although none of the metalearners is uniformly the best. In two persuasion field experiments from political science, we demonstrate how our X-learner can be used to target treatment regimes and to shed light on underlying mechanisms. A software package is provided that implements our methods.

42 ENGINEERING↗

Large Eddy Simulation of Convective Heat Transfer in a Random Pebble Bed Using the Spectral Element Method

The development of fluoride-cooled high-temperature reactors has drastically increased the demand for an in-depth understanding of the heat transfer (HT) in packed beds cooled by liquid salts. The complex flow fields and space-dependent porosity found in a pebble bed require a detailed understanding to ensure the proper cooling of the reactor core during normal and accident conditions. As detailed experimental data are complicated to obtain for these configurations, high-fidelity simulation such as large eddy simulation and direct numerical simulation (DNS) can be employed to create a high-resolution heat transfer numerical database that can assist in addressing industrial-driven issues associated with the heat transfer behavior of fluoride-cooled high-temperature reactors. In this paper, we performed a series of large eddy simulation using computational fluid dynamics (CFD) code NekRS to investigate the heat transfer for a bed of 1741 pebbles. Further, the characteristics of the flow, such as average, rms, and time series of velocity and temperature, have been analyzed. Porous media averages have also been performed. The simulation results show a good agreement between non-conjugate heat transfer and conjugate heat transfer. The generated data will be used to benchmark heat transfer modeling methods and local maxima/minima of heat transfer parameters. It will also be used for supporting convective heat transfer quantification for Kairos Power and benchmarking lower fidelity models.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

Randomization in Characterizing the Subsurface

Current methods for characterizing Earth’s subsurface, such as standard inverse techniques, are not sufficiently accurate to meet the needs of modern applications in the fields of energy exploration, environmental management, and global security. While increasing the quantity of field measurements and robustness of the applied data-/model-analysis methods can improve accuracy, such approaches can be computationally impractical for large data sets and complex site conditions. Thus, there is a need to develop economically-feasible and robust computational methods while maintaining accuracy. For example, in-field drilling for geothermal operations may yield high failure rates, resulting in unacceptably high costs; errors and/or large uncertainties in the estimated subsurface characteristics are the main impediment to the successful siting of an in-field well. This problem is not uniquely geothermal. Accurate characterization of uncertain subsurface properties is also essential for monitoring storage of carbon dioxide, estimating pathways of subsurface contaminant transport, and supervising ground-based nuclear-explosion tests.

58 GEOSCIENCES↗

Equilibrium Dynamics of Infinite-Range Quantum Spin Glasses in a Field

We determine the low-energy spectrum and Parisi replica-symmetry-breaking function for the spin-glass phase of the quantum Ising model with infinite-range random exchange interactions and transverse and longitudinal ( h ) fields. We show that, for all h , the spin-glass state has full replica symmetry breaking and the local spin spectrum is gapless, with a spectral density that vanishes linearly with frequency. These results are obtained using an action functional—argued to yield exact results at low frequencies—that expands in powers of a spin-glass order parameter, which is bilocal in time, and a matrix in replica space. We also present the exact solution of the infinite-range spherical quantum p -rotor model at nonzero h : here, the spin-glass state has one-step replica symmetry breaking and gaplessness only appears after imposition of an additional marginal stability condition. Possible connections to experiments on random arrays of trapped Rydberg atoms are noted. Published by the American Physical Society 2024

Tikhanovskaya, Maria↗

Dataset for scientific paper "Simulated plant‑mediated oxygen input has strong impacts on fine‑scale porewater biogeochemistry and weak impacts on integrated methane fluxes in coastal wetlands", a modeling study based on field observation at the tidal salt marshes of the Parker River Estuary, Massachusetts, United States

This dataset is the raw and processed data for the paper "Simulated plant ‑ mediated oxygen input has strong impacts on fine ‑ scale porewater biogeochemistry and weak impacts on integrated methane fluxes in coastal wetlands". This study investigated how plant-mediated oxygen input affects subsurface biogeochemical reactions of organic carbon degradation and the resulting methane emissions of coastal wetlands by model simulation. We used the subsurface geochemical simulator PFLOTRAN for the modeling, which produced the simulated changes in porewater chemical substances and methane emissions over 10 days under different scenarios of plant-mediated oxygen input.Specifically, this dataset contains: 1) the input files for PFLOTRAN of all simulation runs conducted in this study. Those files are with an extension of ".in", containing information of the biogeochemical reaction network (stoichiometry, reaction rate, Monod constants, etc), fluid flow rate and oxygen concentration in the fluid which together simulated the plant-mediated oxygen input, the configuration of artificial reactions that simulated the methane fluxes, etc. The PFLOTRAN input files are text files, which can be opened by NotePad, but running these input files will require proper installation of PFLOTRAN (instruction: https://documentation.pflotran.org/user_guide/how_to/installation/installation.html). 2) the raw and processed model output from PFLOTRAN of all simulation runs, and 3) the python scripts used to process the raw model output, including random allocation of root cells, converting raw data into organized formats, calculating the methane fluxes based on the model output, data visualization, etc. The raw and processed model output from PFLOTRAN are in .spydata format, which can be viewed with Python. and 3) the python scripts for data processing and analysis are programming scripts, which can be opened with Python.This modeling work, in particular the model parameterization of root density and initial conditions of porewater concentrations of biogeochemical substances, was based on field measurements at the salt marsh of the Upper Parker River Estuary, Massachusetts, United States.

54 ENVIRONMENTAL SCIENCES↗

Conditioned Simulation of Ground-Motion Time Series at Uninstrumented Sites Using Gaussian Process Regression

Ground-motion time series are essential input data in seismic analysis and performance assessment of the built environment. Because instruments to record free-field ground motions are generally sparse, methods are needed to estimate motions at locations with no available ground-motion recording instrumentation. In this study, given a set of observed motions, ground-motion time series at target sites are constructed using a Gaussian process regression (GPR) approach, which treats the real and imaginary parts of the Fourier spectrum as random Gaussian variables. Model training, verification, and applicability studies are carried out using the physics-based simulated ground motions of the 1906 Mw 7.9 San Francisco earthquake and Mw 7.0 Hayward fault scenario earthquake in northern California. Additionally, the method’s performance is further evaluated using the 2019 Mw 7.1 Ridgecrest earthquake ground motions recorded by the Community Seismic Network stations located in southern California. These evaluations indicate that the trained GPR model is able to adequately estimate the ground-motion time series for frequency ranges that are pertinent for most earthquake engineering applications. The trained GPR model exhibits proper performance in predicting the long-period content of the ground motions as well as directivity pulses.

58 GEOSCIENCES↗

Molecular Diradical Spin Qubits in a Crystalline Host as a Platform for Quantum Sensing

Doping a luminescent tris(2,4,6-trichlorophenyl)methyl diradical m (TTM) 2 into a host crystal of its diamagnetic precursor m (HTTM) 2 creates a molecular color center with enhanced optical-spin interface properties important for quantum sensing. Optical polarization of the |T 0 ⟩ sublevel of the diradical triplet ground state is achieved by spin-selective intersystem crossing from the |T + ⟩ and |T – ⟩ sublevels of the triplet excited state at ambient and cryogenic temperatures. Coherent spin control of m (TTM) 2 doped into m (HTTM) 2 using pulsed optically detected magnetic resonance (ODMR) spectroscopy results in a 10-fold improvement in ODMR contrast over that observed for randomly oriented m (TTM)2 using continuous-wave ODMR. The diradical doped crystal powders achieve spin coherence times of 2.8, 3.4, and 7.4 μs at 294, 85, and 5 K, respectively. The diradical photoluminescence is sensitive to weak applied magnetic fields independent of temperature, excitation wavelength, and dopant concentration, providing a promising pathway toward robust quantum sensing of anisotropic magnetic fields under ambient conditions.

crystal structure↗

A data-driven global soil heterotrophic respiration dataset and the drivers of its inter-annual variability

Soil heterotrophic respiration (SHR), one of the primary carbon fluxes from terrestrial ecosystems to the atmosphere, is important for carbon-climate feedbacks because of its sensitivity to available litter and soil carbon, climatic conditions, and nutrient availability. However, until recently limited SHR data were available, and most published global SHR estimates have either a short time span, coarse spatial resolution, or reply on overly-simple model formulations. To better understand and quantify the global distribution of SHR and its sensitivity to climate variability, we produced a new global SHR dataset using Random Forest algorithms, up-scaling 455 point data from the Global Soil Respiration Database (SRDB 4.0) with gridded fields of climatic, edaphic and productivity as explanatory variables. We estimated a global total SHR of 46.8 Pg C yr-1 over 1985-2013 (95% confidence interval: 38.6-56.3 Pg C yr-1), with a significant increasing trend of 0.03 Pg C yr-2 during this period. We found that the choice of soil moisture datasets contributes more to the difference among these data-driven SHR members rather than that of productivity, temperature and precipitation data sources. We also analyzed the influence of climatic variables on the inter-annual variability (IAV) of our SHR product. Water availability was the dominant driver of IAV at global scales, although the inferred sensitivity depends on the choice of the soil moisture gridded dataset. At the ecosystem scale, temperature strongly controls the IAV of SHR in tropical forests, while water availability dominates in extra-tropical forest and semi-arid regions. Our machine-learning gridded SHR dataset and outputs from process-based land surface models (TRENDYv6) show agreement for a strong association between water variability and SHR IAV at the global scale, but the two approaches lead to different temporal trend globally and different controlling variables for IAV at the ecosystem scale. Our study provides evidence for the pervasive and important role of water availability in driving SHR, indicating both a direct effect limiting decomposition rates and an indirect effect through the amount of fresh organic matter made available to SHR from productivity. In consideration of potential limitations and uncertainties remaining in our data-driven SHR datasets, we call for a more scientifically designed observation network for SHR, more observation data compilation, and increased use of deep learning methods making maximum use of observation data in hand. This will benefit process-based models, and improve our understanding of SHR response to future anomalous environmental conditions.

Yao, Yitong↗

Computationally efficient and error aware surrogate construction for numerical solutions of subsurface flow through porous media

Limiting the injection rate to restrict the pressure below a threshold at a critical location can be an important goal of simulations that model the subsurface pressure between injection and extraction wells. The pressure is approximated by the solution of Darcy’s partial differential equation for a given permeability field. The subsurface permeability is modeled as a random field since it is known only up to statistical properties. This induces uncertainty in the computed pressure. Solving the partial differential equation for an ensemble of random permeability simulations enables estimating a probability distribution for the pressure at the critical location. These simulations are computationally expensive, and practitioners often need rapid online guidance for real-time pressure management. An ensemble of numerical partial differential equation solutions is used to construct a Gaussian process regression model that can quickly predict the pressure at the critical location as a function of the extraction rate and permeability realization. The Gaussian process surrogate analyzes the ensemble of numerical pressure solutions at the critical location as noisy observations of the true pressure solution, enabling robust inference using the conditional Gaussian process distribution. Our first novel contribution is to identify a sampling methodology for the random environment and matching kernel technology for which fitting the Gaussian process regression model scales as O ( n log n ) instead of the typical O ( n 3 ) rate in the number of samples n used to fit the surrogate. The surrogate model allows almost instantaneous predictions for the pressure at the critical location as a function of the extraction rate and permeability realization. Our second contribution is a novel algorithm to calibrate the uncertainty in the surrogate model to the discrepancy between the true pressure solution of Darcy’s equation and the numerical solution. Finally, although our method is derived for building a surrogate for the solution of Darcy’s equation with a random permeability field, the framework broadly applies to solutions of other partial differential equations with random coefficients.

54 ENVIRONMENTAL SCIENCES↗

Flocking ferromagnetic colloids

Assemblages of microscopic colloidal particles exhibit fascinating collective motion when energized by electric or magnetic fields. The behaviors range from coherent vortical motion to phase separation and dynamic self-assembly. While colloidal systems are relatively simple, understanding their collective response, especially in out of equilibrium conditions, remains elusive. Here, we report on the emergence of flocking and global rotation in the system of rolling ferromagnetic microparticles energized by a vertical alternating magnetic field. By combing experiments and discrete particle simulations, we have identified primary physical mechanisms leading to the emergence of largescale collective motion: spontaneous symmetry breaking of the clock / counterclockwise particle rotation, collisional alignment of particle velocities, and random particle re-orientations due to shape imperfections. We have also shown that hydrodynamic interactions between the particles do not have a qualitative effect on the collective dynamics. Lastly, our findings shed light on the onset of spatial and temporal coherence in a large class of active systems, both synthetic (colloids, swarms of robots, biopolymers) and living (suspensions of bacteria, cell colonies, bird flocks).

36 MATERIALS SCIENCE↗

Directional Superradiance in a Driven Ultracold Atomic Gas in Free Space

Ultracold atomic systems are among the most promising platforms that have the potential to shed light on the complex behavior of many-body quantum systems. One prominent example is the case of a dense ensemble illuminated by a strong coherent drive while interacting via dipole-dipole interactions. Despite being subjected to intense investigations, this system retains many open questions. A recent experiment carried out in a pencil-shaped geometry [Ferioli Nat. Phys. 19, 1345 (2023)] has reported measurements that have seemed consistent with the emergence of strong collective effects in the form of a “superradiant” phase transition in free space, when looking at the light-emission properties in the forward direction. Motivated by the experimental observations, we carry out a systematic theoretical analysis of the steady-state properties of the system as a function of the driving strength and atom number N . We observe signatures of collective effects in the weak-driving regime, which disappear with increasing drive strength as the system evolves into a single-particle-like mixed state comprised of randomly aligned dipoles. Although the steady state features some similarities to the reported superradiant-to-normal nonequilibrium transition, also known as cooperative resonance fluorescence, we observe significant qualitative and quantitative differences, including a different scaling of the critical drive parameter (from N to N ). We validate the applicability of a mean-field treatment to capture the steady-state dynamics under currently accessible conditions. Furthermore, we develop a simple theoretical model that explains the scaling properties by accounting for interaction-induced inhomogeneous effects and spontaneous emission, which are intrinsic features of interacting disordered arrays in free space. Published by the American Physical Society 2024

Agarwal, Sanaa (ORCID:0000000336863804)↗

Determination of permeability for hydrocarbon release due to excavation-induced stress redistribution in rock salt

Due to a stress redistribution after the excavation of an underground tunnel for radioactive waste disposal, an Ed/DZ (excavation disturbed/damaged zone) will be generated in the near field of the opening, resulting in significant changes in the hydraulic and mechanical properties of the rock mass in the zone. Initially more or less randomly distributed hydrocarbons at grain boundaries in rock salt, which sometimes can only be observed with ultraviolet light, can then be mobilised and migrate at a potentially significant rate towards the excavation. Within the international cooperative project DECOVALEX 2019, the migration mechanism of such fluid inclusions in rock salt is being studied intensively. Specifically, a multi-scale modelling strategy has been developed. A macroscale coupled hydro-mechanical modelling of an underground excavation was performed to determine hydraulic and time-dependent deviatoric stress conditions, by taking into account the rock salt creep behaviour. Under the obtained macro-scale constraints, micro-scale modelling of a pathway dilation along halite grain boundaries was performed using different model strategies: a) coupled hydromechanical modelling with a consideration of hydraulic pressure-induced dilatant deformation, b) nonlinear dynamic model taking account of fluid migration, stress-dependent grain boundary wetting and shear-induced dilatancy of salt, and c) phase-field modelling of flow pathway propagation. The permeability increase resulting from the pathway dilation is estimated to be as high as two orders of magnitude. Based on the permeability determined, a series of pressure buildups measured from a borehole with a high hydrocarbon release rate, a total of 430 build-ups within a monitoring time of 938 days, can be simulated with a macro-scale compressible flow model accounting for different zones around the opening.

58 GEOSCIENCES↗

Summability of Connected Correlation Functions of Coupled Lattice Fields

We consider two nonindependent random fields ψ and ϕ defined on a countable set Z. For instance, Z=ℤ{sup d} or Z=ℤ{sup d}×I, where I denotes a finite set of possible “internal degrees of freedom” such as spin. We prove that, if the cumulants of ψ and ϕ enjoy a certain decay property, then all joint cumulants between ψ and ϕ are ℓ{sub 2}-summable in the precise sense described in the text. The decay assumption for the cumulants of ψ and ϕ is a restricted ℓ{sub 1} summability condition called ℓ{sub 1}-clustering property. One immediate application of the results is given by a stochastic process ψ{sub t}(x) whose state is ℓ{sub 1}-clustering at any time t: then the above estimates can be applied with ψ=ψ{sub t} and ϕ=ψ{sub 0} and we obtain uniform in t estimates for the summability of time-correlations of the field. The above clustering assumption is obviously satisfied by any ℓ{sub 1}-clustering stationary state of the process, and our original motivation for the control of the summability of time-correlations comes from a quest for a rigorous control of the Green–Kubo correlation function in such a system. A key role in the proof is played by the properties of non-Gaussian Wick polynomials and their connection to cumulants.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Smart Scattering Scanning Near-Field Optical Microscopy

Scattering scanning near-field optical microscopy (s-SNOM) provides spectroscopic imaging from molecular to quantum materials with few nanometer deep subdiffraction limited spatial resolution. However, in its conventional implementation s-SNOM is slow to effectively acquire a series of spatio-spectral images, especially with large fields of view. This problem is further exacerbated for weak resonance contrast or when using light sources with limited spectral irradiance. Indeed, the generally limited signal-to-noise ratio prevents sampling a weak signal at the Nyquist sampling rate. Here, we demonstrate how acquisition time and sampling rate can be significantly reduced by using compressed sampling, matrix completion, and adaptive random sampling, while maintaining or even enhancing the physical or chemical image content. We use fully sampled real data sets of molecular, biological, and quantum materials as ground-truth physical data and show how deep under-sampling with a corresponding reduction of acquisition time by 1 order of magnitude or more retains the core s-SNOM image information. We demonstrate that a sampling rate of up to 6× smaller than the Nyquist criterion can be applied, which would provide a 30-fold reduction in the data required under typical experimental conditions. Furthermore, our smart s-SNOM approach is generally applicable and provides systematic full spatio-spectral s-SNOM imaging with a large field of view at high spectral resolution and reduced acquisition time.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Control of plasmons in topological insulators via local perturbations

Here, we use a fully quantum mechanical approach to demonstrate control of plasmonic excitations in prototype models of topological insulators by molecule-scale perturbations. Strongly localized surface plasmons are present in the host systems, arising from the topologically nontrivial single-particle edge states. A numerical evaluation of the random phase approximation equations for the perturbed systems reveals how the positions and the internal electronic structure of the added molecules affect the degeneracy of the locally confined collective excitations, i.e., shifting the plasmonic energies of the host system and changing their spatial charge density profile. In particular, we identify conditions under which significant charge transfer from the host system to the added molecules occurs. Furthermore, the induced field energy density in the perturbed topological systems due to external electric fields is determined.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Polymorphism in elemental silicon: Probabilistic interpretation of the realizability of metastable structures

With few systems of technological interest having been studied as extensively as elemental silicon, there currently exists a wide disparity between the number of predicted low-energy silicon polymorphs and those that have been experimentally realized as metastable at ambient conditions. We put forward an explanation for this disparity wherein the likelihood of formation of a given polymorph under near-equilibrium conditions can be estimated on the basis of mean-field isothermal-isobaric (N,p,T) ensemble statistics. The probability that a polymorph will be experimentally realized is shown to depend upon both the hypervolume of that structure's potential energy basin of attraction and a Boltzmann factor weight containing the polymorph's potential enthalpy per particle. Both attributes are calculated using density functional theory relaxations of randomly generated initial structures. We find that the metastable polymorphism displayed by silicon can be accounted for using this framework to the exclusion of a very large number of other low-energy structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Sensitivity Studies of the Inter-subchannel Mixing in Subchannel Analysis

In the PWR reactor core, the power profile is nonuniform and the inter-subchannel mixing is of great importance for flatting the temperature distribution of the coolant and for reactor core safety analysis. Subchannel codes are widely used in the reactor core safety analysis to assess the thermal hydraulic behavior of fuel assemblies. One of basic assumptions in subchannel analysis is that axial flow predominates in the channel flow. Under this assumption, the lateral momentum equation in subchannel codes can be simplified without bringing in significant errors. The inter-subchannel mixing leading to the exchange of mass, energy and momentum are modeled by adding source terms to the hydrodynamic equations or by separate models, and most of source terms and models are empirical correlations. With the advancement of mixing vane grid design, the lateral mixing has becoming a critical components in the evaluation of the inter-subchannel mixing in flow field. The accuracy of the subchannel analysis is strongly dependent on the modeling of inter-subchannel interactions between adjacent subchannels. So the inter-subchannel mixing models should be well considered and developed in subchannel analysis to better reflect their influence on flow field and temperature field in rod bundle. Generally speaking, the inter-subchannel mixing in subchannel analysis contains turbulent mixing and crossflow mixing in single phase flow. When it comes to two phase flow, the void drift will also contribute to inter-subchannel mixing [2]. Both the mechanisms and the generation conditions of each type of inter-subchannel mixing are different from each other. Turbulent mixing is a result of random turbulent flow and pressure fluctuations. Crossflow is caused by a net transverse pressure difference between adjacent subchannels. Lateral pressure differences can result from different subchannel hydraulic diameters, mass flux, heat flux distributions and changes in flow areas caused, for example, by wire wraps and spacer grids, respectively. Two-phase void drift is due to the tendency of the vapor phase to redistribute itself to a preferred equilibrium void distribution. This paper focuses on the sensitivity study of the inter-subchannel mixing with mixing vane grids for single phase flow in subchannel analysis. Both the turbulent mixing and crossflow mixing of the 5 x 5 rod bundle with mixing vane grids are predicted, and the results are compared and analyzed.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗