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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 919 records · Page 51
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Effect of hydrogen isotope on plasma impedance and thermal pinching induced by single aerosol droplets injected into an inductively coupled plasma

The mass of the hydrogen isotope in micrometer-sized aqueous droplets introduced into an ICP has been found to affect the degree of resulting plasma perturbation. Studied plasma perturbations include local plasma cooling, plasma shrinkage due to thermal pinching, and changes in plasma impedance. The local cooling effect caused by a vaporizing aerosol droplet was found to be similar between H 2 O and D 2 O. This finding is likely a result of the similar heat capacities and vaporization rates of H 2 O and D 2 O droplets and of the comparable thermal conductivities and dissociation kinetics of H 2 O and D 2 O vapor. In contrast, a clear isotope effect was observed for plasma shrinkage and impedance change, with H 2 O causing a considerably stronger effect. Plasma shrinkage, gauged by the reduction in Ar emission at the edge of the plasma, was detected at all observation heights within the load-coil region, with D 2 O droplets causing as much as 30% less of an effect than H 2 O. Likewise, D 2 O droplets induce significantly less change in plasma impedance than H 2 O droplets. Depending on experimental conditions and the probing method, changes in plasma impedance caused by monodisperse D 2 O droplets were only 52%–80% that of H 2 O. The lower influence on plasma shrinkage and impedance change for D 2 O droplets is believed to be related to the much lower thermal conductivity of atomic deuterium, around 70% that of atomic hydrogen (protium). The time required for the plasma impedance to return to its original steady-state value was comparatively long (~10 ms) and similar for H 2 O and D 2 O droplets.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Effects of cluster expansion on the locations of phase transition boundary as a first step to quantify uncertainty in first principles statistical mechanics framework

Predicting phase diagrams from first principle calculations eliminates the need of tedious experimental trials and errors. Fully automating first principle phase diagram calculations without any sort of human intervention has been a long daunting task and troubling scientific communities for decades. This grand problem remains not fully resolved, largely due to the vastly high-dimensional parameter space associated with density functional theory, cluster expansion, lattice Monte Carlo, and the substantial uncertainty propagating through a set of complex simulations. As a first step to tackle this grand problem, we reported a first demonstration of how sensitive phase boundary locations can be to various cluster expansion fittings and input DFT training data. To the best knowledge of the authors, this study reported the first ever attempt to quantify uncertainty in first principles statistical mechanics framework. In addition, a semi-automated phase transition detection algorithm has been devised in this paper to deal with the associated statistical errors and uncertainties from Monte Carlo method and its predecessor DFT calculations and cluster expansions. This algorithm has been applied in a classical cluster expansion Mg-Cd binary alloy system to detect phase transitions at various locations of phase diagram using different cluster expansions to demonstrate its predictive power and quantify uncertainties. The results suggested that using Chebyshev basis function shifted the transition locations toward the dilute solid solution phase and expanded the phase stability of concentrated ordered phases to wider composition range. The addition of perturbed defect configurations into training data set lowered the order-disorder transition temperature to be away from true transition temperature, suggesting the transition nature is indeed configurational disorder dominated rather than defect assisted. Finally, we found that the weighting has negligible effect on the transition locations, except for the case of using Chebyshev basis function to fit all non-weighted configurations that can be susceptible to Monte Carlo sampling hysteresis.

36 MATERIALS SCIENCE↗
DOE OSTI2022

The Gamow shell model with realistic interactions: a theoretical framework for ab initio nuclear structure at drip-lines

Abstract Ab initio approaches are among the most advanced models to solve the nuclear many-body problem. In particular, the no-core–shell model and many-body perturbation theory have been recently extended to the Gamow shell model framework, where the harmonic oscillator basis is replaced by a basis bearing bound, resonance and scattering states, i.e. the Berggren basis. As continuum coupling is included at basis level and as configuration mixing takes care of inter-nucleon correlations, halo and resonance nuclei can be properly described with the Gamow shell model. The development of the no-core Gamow shell model and the introduction of the Q ¯ ˆ -box method in the Gamow shell model, as well as their first ab initio applications, will be reviewed in this paper. Peculiarities compared to models using harmonic oscillator bases will be shortly described. The current power and limitations of ab initio Gamow shell model will also be discussed, as well as its potential for future applications.

Physics↗
DOE OSTI2023

Detectors in weakly-coupled field theories

We initiate a study of asymptotic detector operators in weakly-coupled field theories. These operators describe measurements that can be performed at future null infinity in a collider experiment. In a conformal theory they can be identified with light-ray operators, and thus have a direct relation to the spectrum of the theory. After a general discussion of the underlying physical picture, we show how infrared divergences of general detector operators can be renormalized in perturbation theory, and how they give rise to detector anomalous dimensions. We discuss in detail how this renormalization can be performed at the intersections of the Regge trajectories where non-trivial mixing occurs, which is related to the poles in anomalous dimensions at special values of spin. Finally, we discuss novel horizontal trajectories in scalar theories and show how they contribute to correlation functions. Our calculations are done in the example of Φ 4 theory in d = 4 - ϵ dimensions, but the methods are applicable more broadly. At the Wilson-Fisher fixed point our results include an explicit expression for the Pomeron light-ray operator at two loops, as well as a prediction for the value of the Regge intercept at five loops.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Thermal transport in defective and disordered materials

With significant recent advancements in thermal sciences—such as the development of new theoretical and experimental techniques, and the discovery of new transport mechanisms—it is helpful to revisit the fundamentals of vibrational heat conduction to formulate an updated and informed physical understanding. The increasing maturity of simulation and modeling methods sparks the desire to leverage these techniques to rapidly improve and develop technology through digital engineering and multi-scale, electro-thermal models. With that vision in mind, this review attempts to build a holistic understanding of thermal transport by focusing on the often unaddressed relationships between subfields, which can be critical for multi-scale modeling approaches. For example, we outline the relationship between mode-specific (computational) and spectral (analytical) models. We relate thermal boundary resistance models based on perturbation approaches and classic transmissivity based models. We discuss the relationship between lattice dynamics and molecular dynamics approaches along with two-channel transport frameworks that have emerged recently and that connect crystal-like and amorphous-like heat conduction. Throughout, we discuss best practices for modeling experimental data and outline how these models can guide material-level and system-level design.

42 ENGINEERING↗
DOE OSTI2021

Decomposition of Feynman integrals by multivariate intersection numbers

We present a detailed description of the recent idea for a direct decomposition of Feynman integrals onto a basis of master integrals by projections, as well as a direct derivation of the differential equations satisfied by the master integrals, employing multivariate intersection numbers. We discuss a recursive algorithm for the computation of multivariate intersection numbers, and provide three different approaches for a direct decomposition of Feynman integrals, which we dub the straight decomposition, the bottom-up decomposition, and the top-down decomposition. These algorithms exploit the unitarity structure of Feynman integrals by computing intersection numbers supported on cuts, in various orders, thus showing the synthesis of the intersection-theory concepts with unitarity-based methods and integrand decomposition. We perform explicit computations to exemplify all of these approaches applied to Feynman integrals, paving a way towards potential applications to generic multi-loop integrals.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

ν-point energy correletors with F AST EEC: Small-x physics from LHC jets

In recent years, energy correlators have emerged as a powerful tool for studying jet substructure, with promising applications such as probing the hadronization transition, analyzing the quark-gluon plasma, and improving the precision of top quark mass measurements. The projected N-point correlator measures correlations between N final-state particles by tracking the largest separation between them, showing a scaling behavior related to DGLAP splitting functions. These correlators can be analytically continued in N, commonly referred to as ν-correlators, allowing access to non-integer moments of the splitting functions. Of particular interest is the ν → 0 limit, where the small momentum fraction behavior of the splitting functions requires resummation. Originally, the computational complexity of evaluating ν-correlators for M particles scaled as 2 2M , making it impractical for real-world analyses. However, by using recursion, we reduce this to M 2M , and through the FastEEC method of dynamically resolving subjets, M is replaced by the number of subjets. This breakthrough enables, for the first time, the computation of ν-correlators for LHC data. In practice, limiting the number of subjets to 16 is sufficient to achieve percent-level precision, which we validate using known integer-ν results and convergence tests for non-integer ν. We have implemented this in an update to FastEEC and conducted an initial study of power-law scaling in the perturbative regime as a function of ν, using CMS Open Data on jets. The results agree with DGLAP evolution, except at small ν, where the anomalous dimension saturates to a value that matches the BFKL anomalous dimension.

Energy correlators↗
DOE OSTI2022

Photometric redshifts from SDSS images with an interpretable deep capsule network

ABSTRACT Studies of cosmology, galaxy evolution, and astronomical transients with current and next-generation wide-field imaging surveys like the Rubin Observatory Legacy Survey of Space and Time are all critically dependent on estimates of photometric redshifts. Capsule networks are a new type of neural network architecture that is better suited for identifying morphological features of the input images than traditional convolutional neural networks. We use a deep capsule network trained on ugriz images, spectroscopic redshifts, and Galaxy Zoo spiral/elliptical classifications of ∼400 000 Sloan Digital Sky Survey galaxies to do photometric redshift estimation. We achieve a photometric redshift prediction accuracy and a fraction of catastrophic outliers that are comparable to or better than current methods for SDSS main galaxy sample-like data sets (r ≤ 17.8 and zspec ≤ 0.4) while requiring less data and fewer trainable parameters. Furthermore, the decision-making of our capsule network is much more easily interpretable as capsules act as a low-dimensional encoding of the image. When the capsules are projected on a two-dimensional manifold, they form a single redshift sequence with the fraction of spirals in a region exhibiting a gradient roughly perpendicular to the redshift sequence. We perturb encodings of real galaxy images in this low-dimensional space to create synthetic galaxy images that demonstrate the image properties (e.g. size, orientation, and surface brightness) encoded by each dimension. We also measure correlations between galaxy properties (e.g. magnitudes, colours, and stellar mass) and each capsule dimension. We publicly release our code, estimated redshifts, and additional catalogues at https://biprateep.github.io/encapZulate-1.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Transverse Momentum Distributions from Lattice QCD without Wilson Lines

The transverse-momentum-dependent distributions (TMDs), which are defined by gauge-invariant 3D parton correlators with staple-shaped lightlike Wilson lines, can be calculated from quark and gluon correlators fixed in the Coulomb gauge on a Euclidean lattice. These quantities can be expressed gauge invariantly as the correlators of Coulomb-gauge-dressed fields, which reduce to the standard TMD correlators under principal-value prescription in the infinite boost limit. In the framework of large-momentum effective theory, a quasi-TMD defined from such correlators in a large-momentum hadron state can be matched to the TMD via a factorization formula, whose exact form is derived using soft collinear effective theory and verified at one-loop order. Compared to the currently used gauge-invariant correlators, this new method can substantially improve statistical precision and simplify renormalization for the time-reversal-even TMDs, which will greatly enhance the predicative power of lattice QCD in the nonperturbative region.

Effective field theory↗
DOE OSTI2021

Challenges and Potential of Waveform Modeling for Crustal Scale Predictions

Waveform modeling is crucial to improving our understanding of observed seismograms. Forward simulation of wavefields provides quantitative methods of testing interactions between complicated source functions and the propagation medium. Here, we discuss three experiments designed to improve under standing of high frequency seismic wave propagation. First, we compare observed and predicted travel times of crustal phases for a set of real observed earthquakes with calculations and synthetic seismograms. Second, we estimate the frequency content of a series of nearly co-located earthquakes of varying magnitude for which we have a relatively well- known 1D velocity model. Third, we apply stochastic perturbations on top of a 3D tomographic model and qualitatively assess how those variations map to differences in the seismograms. While different in scope and aim, these three vignettes illustrate the current state of crustal scale waveform modeling and the potential for future studies to better constrain the structure of the crust.

58 GEOSCIENCES↗
DOE OSTI2023

Airfoil Computational Fluid Dynamics - 9k shapes, 2 AoA's

This dataset contains aerodynamic quantities - including flow field values (momentum, energy, and vorticity) and summary values (coefficients of lift, drag, and momentum) - for 8,996 airfoil shapes, computed using the HAM2D CFD (computational fluid dynamics) model. The airfoil shapes were designed using the separable shape tensor parameterization that encodes two-dimensional shapes as elements of the Grassmann manifold. This data-driven approach learns two independent spaces of parameter from a collection of sample airfoils. The first captures large-scale, linear perturbations, and the second defines small-scale, higher-order perturbations. For this data, we used the G2Aero database of over 19,000 airfoil shapes to learn a parameter space that captured a wide array of shape characteristics. We fixed the linear deformations to be the mean over the database and sampled new shapes over a four-dimensional parameter space of higher-order perturbation. This sampling approaches allows for isolated analysis of non-linear airfoil shape deformations while holding other aspects (e.g., airfoil thickness) approximately constant. The aerodynamic quantities for the generated airfoil were obtained using the HAM2D code, which is a finite-volume Reynolds-averaged Navier-Stokes (RANS) flow solver. We employ a fifth-order WENO scheme for spatial reconstruction with Roe's flux difference scheme for inviscid flux and second-order central differencing for viscous flux. A preconditioned GMRES method is applied for implicit integration. The Spalart-Allmaras 1-eq turbulence model is used for the turbulence closure, and the Medida-Baeder 2-eq transition model is applied to account for the effects of laminar turbulent transition. The airfoil grid is generated with a total of 400 points on the airfoil surface, the initial wall-normal spacing of y+ = 1, and an outer boundary located at 300 chord lengths away from the wall. The CFD simulations are performed at a freestream Mach number of 0.1, Reynolds number of 9M, and at two angles of attack, 4 deg. and 12 deg. The simulations were performed using the Bridges-2 system at the Pittsburgh Supercomputing Center in February 2023 as part of the INTEGRATE project funded by the Advanced Research Projects Agency - Energy in the U.S. Department of Energy. The data was collected, reformatted, and preprocessed for this OEDI submission in July 2023 under the Foundational AI for Wind Energy project funded by the U.S. Department of Energy Wind Energy Technologies Office. This dataset is intended to serve as a benchmark against which new artificial intelligence (AI) or machine learning (ML) tools may be tested. Baseline AI/ML methods for analyzing this dataset have been implemented, and a link to their repository containing those models has been provided. The .h5 data file structure can be found in the GitHub Repository resource under explore_airfoil_9k_data.ipynb.

9k↗
DOE OSTI2020

Inertial dynamics of an interface with interfacial mass flux: Stability and flow fields’ structure, inertial stabilization mechanism, degeneracy of Landau’s solution, effect of energy fluctuations, and chemistry-induced instabilities

This work focuses on the long-standing problem of inertial dynamics of an interface with interfacial mass flux and reports new mechanisms for the interface stabilization and destabilization. The interface is a phase boundary separating fluids of different densities and having interfacial mass flux. To analyze the interface dynamics from a far field, we develop and apply the general matrix method to rigorously solve the boundary value problem involving the governing equations in the fluid bulk and the boundary conditions at the interface and at the outside boundaries of the domain. We find the fundamental solutions for the linearized system of equations and analyze the interplay of interface stability with flow fields’ structure by directly linking rigorous mathematical attributes to physical observables. We find that the interface is stable when the dynamics conserves the fluxes of mass, momentum, and energy; the stabilization is due to an inertial mechanism causing small oscillations of the interface velocity. In the classic Landau’s dynamics, the postulate of perfect constancy of the interface velocity leads to the development of Landau–Darrieus instability. This destabilization is also linked to the imbalance of the perturbed energy at the interface. The classic Landau’s solution is found to have degeneracy; lifting of the degeneracy may lead to singularity and self-similar dynamics. Our results compare well with traditional theories of combustion and propose new experiments to study the dynamics of the interface and the flow fields in combustible systems. We further conduct reactive molecular dynamics simulations to elucidate the complexity of chemical processes, to study the destabilizing effect of energy fluctuations on the interface stability, and to illustrate the chemistry-induced instabilities. In summary, we identify the extreme sensitivity of the interface dynamics to the interfacial boundary conditions, including the formal properties of fundamental solutions and the qualitative and quantitative properties of the flow fields. This provides new opportunities for studies, diagnostics, and control of multiphase flows in a broad range of processes in nature and technology.

42 ENGINEERING↗
DOE OSTI2025

Full Modeling and parameter compression methods in configuration space for DESI 2024 and beyond

In the contemporary era of high-precision spectroscopic surveys, led by projects like DESI, there is an increasing demand for optimizing the extraction of cosmological information from clustering data. This work conducts a thorough comparison of various methodologies for modeling the full shape of the two-point statistics in configuration space. We investigate the performance of both direct fits (Full Modeling) and the parameter compression approaches (ShapeFit and Standard). We utilize the ABACUS-SUMMIT simulations, tailored to exceed DESI's precision requirements. Particularly, we fit the two-point statistics of three distinct tracers (LRG, ELG, and QSO), by employing a Gaussian Streaming Model in tandem with Convolution Lagrangian Perturbation Theory and Effective Field Theory. We explore methodological setup variations, including the range of scales, the set of galaxy bias parameters, the inclusion of the hexadecapole, as well as model extensions encompassing varying ns and allowing for w 0 w a CDM dark energy model. Throughout these varied explorations, while precision levels fluctuate and certain configurations exhibit tighter parameter constraints, our pipeline consistently recovers the parameter values of the mocks within 1σ in all cases for a 1-year DESI volume. Additionally, we compare the performance of configuration space analysis with its Fourier space counterpart using three models: PyBird, FOLPS and velocileptors, presented in companion papers. We find good agreement with the results from all these models.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Massive neutrinos and degeneracies in Lyman-alpha forest simulations

Using a suite of hydrodynamical simulations with cold dark matter, baryons, and neutrinos, we present a detailed study of the effect of massive neutrinos on the 1-D and 3-D flux power spectra of the Lyman-α (Lyα) forest. The presence of massive neutrinos in cosmology induces a scale- and time-dependent suppression of structure formation that is strongest on small scales. Measuring this suppression is a key method for inferring neutrino masses from cosmological data, and is one of the main goals of ongoing and future surveys like eBOSS, DES, LSST, Euclid or DESI . The clustering in the Lyα forest traces the quasi-linear power at late times and on small scales. In combination with observations of the cosmic microwave background, the forest therefore provides some of the tightest constraints on the sum of the neutrino masses. However there is a well-known degeneracy between Σmν and the amplitude of perturbations in the linear matter power spectrum. We study the corresponding degeneracy in the 1-D flux power spectrum of the Lyα forest, and for the first time also study this degeneracy in the 3-D flux power spectrum. We show that the non-linear effects of massive neutrinos on the Lyα forest, beyond the effect of linear power amplitude suppression, are negligible, and this degeneracy persists in the Lyα forest observables to a high precision. Here, we discuss the implications of this degeneracy for choosing parametrisations of the Lyα forest for cosmological analysis.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Parametrizations of coupled betatron motion for strongly coupled lattices

The coupling of transverse motion is a natural occurrence in particle accelerators, either in the form of a residual coupling arising from imperfections or originating by design from strong systematic coupling fields. While the first can be treated perturbatively, the latter requires a robust approach adapted to strongly coupled optics, and a parametrization of the linear optics must be performed to explore beam dynamics in such peculiar lattices. This work highlights the key physical interpretations of the main parametrization formalisms to describe linear coupled optics, along with explicit links and comparisons of these parametrizations. Concepts rarely illustrated in other works, such as forced mode flips and local coupling, are explored in detail, clarifying some anomalies that can arise in lattice functions. The analytical methods have been implemented in a reference Python package and connected with ray-tracing and integration codes to explore examples of strongly coupled lattices, which are discussed in detail to highlight the key physical interpretations of the parametrizations and characteristics of the lattices.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Penetration Through Slots in Overmoded Cavities

A resonant cavity undergoes three distinct behaviors with increasing frequency: 1) fundamental modes, localized in frequency with well defined modal distribution; 2) undermoded region, where modes are still separated, but are sufficiently perturbed by small imperfections that their spectral positions (and distributions) are statistical in nature; and 3) overmoded region, where modes overlap, field distributions follow stochastic distributions, and the slot acts as if in free space. Understanding the penetration through slots in the overmoded region is of great interest, and is the focus of this article. Since full-wave solvers may not be able to provide a timely answer for very high frequencies due to a lack of memory and/or computation resources, we develop bounding methods to estimate worst-case average and maximum fields within the cavity. Finally, after discussing the bounding formulation, we compare its results to full-wave simulations at the first, second, and third resonance supported by the slot in the case of a cylindrical cavity. Note that the bounding formulation indicates that results are nearly independent of cavity shape: only the cavity volume, frequency, and cavity quality factor affect the overmoded region, making this formulation a powerful tool to assess electromagnetic interference and electromagnetic compatibility effects within cavities.

overmoded cavity↗
DOE OSTI2020

Accelerating the convergence of auxiliary-field quantum Monte Carlo in solids with optimized Gaussian basis sets

We investigate the use of optimized correlation-consistent Gaussian basis sets for the study of insulating solids with auxiliary-field quantum Monte Carlo (AFQMC). The exponents of the basis set are optimized through the minimization of the second-order Møller–Plesset perturbation theory (MP2) energy in a small unit cell of the solid. We compare against other alternative basis sets proposed in the literature, namely, calculations in the Kohn–Sham basis and in the natural orbitals of an MP2 calculation. We find that our optimized basis sets accelerate the convergence of the AFQMC correlation energy compared to a Kohn–Sham basis and offer similar convergence to MP2 natural orbitals at a fraction of the cost needed to generate them. We also suggest the use of an improved, method independent, MP2-based basis set correction that significantly reduces the required basis set sizes needed to converge the correlation energy. With these developments, we study the relative performance of these basis sets in LiH, Si, and MgO and determine that our optimized basis sets yield the most consistent results as a function of volume. Using these optimized basis sets, we systematically converge the AFQMC calculations to the complete basis set and thermodynamic limit and find excellent agreement with experiment for the systems studied. Although we focus on AFQMC, our basis set generation procedure is independent of the subsequent correlated wavefunction method used.

Morales, Miguel A. (ORCID:0000000263893067)↗
DOE OSTI2022

Parametric dependencies of resonant layer responses across linear, two-fluid, drift-MHD regimes

Non-axisymmetric magnetic fields arising in a tokamak either by external or internal perturbations can induce complex non-ideal MHD responses in their resonant surfaces while remaining ideally evolved elsewhere. This layer response can be characterized in a linear regime by a single parameter called the inner-layer Delta, which enables outer-layer matching and the prediction of torque balance to non-linear island regimes. Here, we follow strictly one of the most comprehensive analytic treatments including two-fluid and drift MHD effects and keep the fidelity of the formulation by incorporating the numerical method based on the Riccati transformation when quantifying the inner-layer Delta. The proposed scheme reproduces not only the predicted responses in essentially all asymptotic regimes but also with continuous transitions as well as improved accuracies. In particular, the Delta variations across the inertial regimes with viscous or semi-collisional effects have been further resolved, in comparison with additional analytic solutions. The results imply greater shielding of the electromagnetic torque at the layer than what would be expected by earlier work when the viscous or semi-collisional effects can compete against the inertial effects, and also due to the intermediate regulation by kinetic Alfven wave resonances as rotation slows down. These are important features that can alter the nonaxisymmetric plasma responses including the field penetration by external fields or island seeding process in rotating tokamak plasmas.

MHD instability↗