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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 325 records · Page 18
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DOE OSTI2024

Second-order spectral line shift comparisons

The second-order spectral line width formulae from the projection operator and kinetic theory methods were recently compared. It was shown that a systematic expansion of the projection operator width expression including initial correlations formally agrees with the second-order kinetic theory result. It is now shown that the second-order dynamic shifts are also formally the same. The static shifts, however, differ due to an ad hoc treatment of electron-electron correlations in the projection operator method. The approximation is necessary in order to screen the radiator-electron interactions. The differences, however, are expected to be small. Finally, the results suggest using the rigorous and more compact second-order width and shift expressions from the kinetic theory method as the starting point for spectral line shape calculations. At line center, however, the projection operator second-order expression for the width and shift simplifies and reduces to the kinetic theory result.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Summary Paper: An Initial Heliostat Supply Chain Analysis

This paper summarizes the prior analysis, key findings, and recommendations from the published report titled “Initial Heliostat Supply Chain Analysis” [1]. Globally, the growing demand for concentrating solar power (CSP) technologies, primarily for electricity generation plants has been met with supply chains primarily composed of plentiful commodity materials such as steel, aluminum, and glass. Often the commodity materials can be sourced in the domestic market where power plant will be constructed. Although specialty components are required for CSP solar fields —including mirror panels used for heliostat applications—these specialty components constitute about 30-50% of total system installed costs [2]. Only a few companies and countries, including the United States, have developed the capacity to supply such specialty components. The U.S. heliostat supply chain at present is comprised of few companies (e.g., CSP developers), component suppliers, and is its infancy. By 2035, with current and aggressive solar photovoltaic (PV) capacity expansions, there is the potential for 500,000–1,500,000 direct and indirect jobs in the areas of manufacturing, installation and development, and operations and maintenance (O&M) [3]. Utilizing the CSP capacity estimations the recent NREL report [4], the construction of 39 gigawatts (GW) of CSP (assuming mainly power tower) in the U.S. could lead to approximately 195,000 manufacturing, construction, and O&M jobs. This does not include the longer-term jobs and economic impact (e.g., taxes from plant operations staff) from operating the plants once constructed. It is recommended that further CSP component and system supply chain analysis and modelling be undertaken.

Kurup, Parthiv (ORCID:0000000217356703)↗
DOE OSTI2021

Linear embedding of nonlinear dynamical systems and prospects for efficient quantum algorithms

The simulation of large nonlinear dynamical systems, including systems generated by discretization of hyperbolic partial differential equations, can be computationally demanding. Such systems are important in both fluid and kinetic computational plasma physics. This motivates exploring whether a future error-corrected quantum computer could perform these simulations more efficiently than any classical computer. In this work, we describe a method for mapping any finite nonlinear dynamical system to an infinite linear dynamical system (embedding) and detail three specific cases of this method that correspond to previously studied mappings. Then we explore an approach for approximating the resulting infinite linear system with finite linear systems (truncation). Using a number of qubits only logarithmic in the number of variables of the nonlinear system, a quantum computer could simulate truncated systems to approximate output quantities if the nonlinearity is sufficiently weak. Other aspects of the computational efficiency of the three detailed embedding strategies are also discussed.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

A General Method for Estimating Zonal Transmission Interface Limits from Nodal Network Data: Preprint

Capacity expansion models for the electric power system often employ zonal (rather than nodal) resolution, necessitating estimates of aggregate power transfer limits across the interfaces between model zones. Interface limits between planning areas are sometimes published, but they are not generalizable to arbitrary zone shapes. There is thus a need for a reproducible method for estimating interface transfer limits (ITLs) between user-defined zones directly from nodal transmission system data. Here, we present a simple method for estimating ITLs using a DC power flow approximation via the power transfer distribution factor (PTDF) matrix. Linear optimization is performed to identify the distribution of power flows that maximizes the total flow on interface-crossing lines, subject to individual line ratings, limits on bus injection/withdrawal, and the relationships among flows, injections, and withdrawals imposed by the PTDF matrix. We demonstrate the application of the method on a 134-zone ~65000-bus system, and we explore the influence of flow direction, contingency level, and zone size on the estimated ITLs. There is significant heterogeneity in the ratio of the ITL to the sum of interface-crossing line ratings, which highlights the importance of accounting for the physical constraints on power flows imposed by Kirchhoff's laws when estimating zonal ITLs.

17 WIND ENERGY↗
DOE OSTI2020

Improved opacity expansion for medium-induced parton splitting

We present a new expansion scheme to compute the rate for parton splittings in dense and finite QCD media. In contrast to the standard opacity expansion, our expansion is performed around the harmonic oscillator whose characteristic frequency depends on the typical transverse momentum scale generated in the splitting. The first two orders account for the high frequency regime that is dominated by single hard scatterings together with the regime of multiple soft scatterings at low frequency. This work generalizes the findings of Ref. [1] beyond the leading logarithmic approximation allowing to account also for the Bethe-Heitler regime and compare to the full numerical results from [2]. We investigate the sensitivity of our results to varying the separation scale that defines the leading order. Finally, the application to Monte Carlo event generators is discussed.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Universality aspects of quantum corrections to transverse momentum broadening in QCD media

We study non-linear quantum corrections to transverse momentum broadening (TMB) of a fast parton propagating in dense QCD matter in the leading logarithmic approximation. These non-local corrections yield an anomalous super-diffusive behavior characterized by a heavy tailed distribution which is associated with Lévy random walks. Using a formal analogy with the physics of traveling waves, we show that at late times the transverse momentum distribution tends to a universal scaling regime. We derive analytic solutions in terms of an asymptotic expansion around the scaling limit for both fixed and running coupling. We note that our analytic approach yields a good agreement with the exact numerical solutions down to realistic values of medium length. Finally, we discuss the interplay between system size and energy dependence of the diffusion coefficient $\hat{q}$ and its connection with the gluon distribution function that is manifest at large transverse momentum transfer.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2022

Laplacian-level meta-generalized gradient approximation for solid and liquid metals

In this work, we derive and motivate a Laplacian-level, orbital-free meta-generalized-gradient approximation (LL-MGGA) for the exchange-correlation energy, targeting accurate ground-state properties of sp and sd metallic condensed matter, in which the density functional for the exchange-correlation energy is only weakly nonlocal due to perfect long-range screening. Our model for the orbital-free kinetic energy density restores the fourth-order gradient expansion for exchange to the r 2 SCAN meta-GGA [Furness et al., J. Phys. Chem. Lett. 11, 8208 (2020)], yielding a LL-MGGA we call OFR2. OFR2 matches the accuracy of SCAN for prediction of common lattice constants and improves the equilibrium properties of alkali metals, transition metals, and intermetallics that were degraded relative to the PBE GGA values by both SCAN and r 2 SCAN. We compare OFR2 to the r 2 SCAN -L LL-MGGA [Mejia-Rodriguez and Trickey, Phys. Rev. B 102, 121109(R) (2020)] and show that OFR2 tends to outperform r 2 SCAN -L for the equilibrium properties of solids, but r 2 SCAN -L much better describes the atomization energies of molecules than OFR2 does. For best accuracy in molecules and nonmetallic condensed matter, we continue to recommend SCAN and r 2 SCAN. Numerical performance is discussed in detail, and our paper provides an outlook to machine learning.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Physics-Informed Sparse Gaussian Process for Probabilistic Stability Analysis of Large-Scale Power System with Dynamic PVs and Loads

This work proposes a physics-informed sparse Gaussian process (SGP) for probabilistic stability assessment of large-scale power systems in the presence of uncertain dynamic PVs and loads. The differential and algebraic equations considering uncertainties from dynamic PVs and loads are reformulated to a nonlinear mapping relationship that allows the application of SGP. Thanks to the nonparametric characteristic of Gaussian process, the proposed framework does not require distributions of uncertain inputs and this distinguishes it from existing approaches. As the original Gaussian process is not scalable to large-scale systems with high dimensional uncertain inputs, this paper develops the SGP with a stochastic variational inference technique. It leads to approximately two orders of complex reduction. A data pre-processing step is also introduced to tackle the coexistence of stable and unstable cases by sample clustering and constructing separate SGPs. The probabilistic transient stability index is analyzed to assess system stability under different uncertain dynamics loads and PVs. Comparisons are performed with the sampling-based, the polynomial chaos expansion-based, and traditional Gaussian process-based methods on the modified IEEE 118-bus and Texas 2000-bus systems under various scenarios, including different levels of uncertainties and the existence of nonlinear correlations among dynamic PVs. The impacts of data quality and quantity issues are also investigated. It is shown that the proposed SGP achieves significantly improved computational efficiency while maintaining high accuracy with a limited number of data.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

A divergence-free constrained magnetic field interpolation method for scattered data

An interpolation method to evaluate magnetic fields, given its unstructured and scattered magnetic data, is presented. The method is based on the reconstruction of the global magnetic field using a superposition of orthogonal functions. The coefficients of the expansion are obtained by minimizing a cost function defined as the L2 norm of the difference between the ground truth and the reconstructed magnetic field evaluated on the training data. The divergence-free condition is incorporated as a constraint in the cost function, allowing the method to achieve arbitrarily small errors in the magnetic field divergence. An exponential decay of the approximation error is observed and compared with the less favorable algebraic decay of local splines. Compared to local methods involving computationally expensive search algorithms, the proposed method exhibits a significant reduction of the computational complexity of the field evaluation, while maintaining a small error in the divergence even in the presence of magnetic islands and stochasticity. Finally, applications to the computation of Poincaré sections using data obtained from numerical solutions of the magnetohydrodynamic equations in toroidal geometry are presented and compared with local methods currently in use.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

Roses in the nonperturbative current response of artificial crystals

In two-dimensional artificial crystals with large real-space periodicity, the nonlinear current response to a large applied electric field can feature a strong angular dependence, which encodes information about the band dispersion and Berry curvature of isolated electronic Bloch minibands. Within the relaxation-time approximation, we obtain analytic expressions up to infinite order in the driving field for the current in a band-projected theory with time-reversal and trigonal symmetry. For a fixed field strength, the dependence of the current on the direction of the applied field is given by rose curves whose petal structure is symmetry constrained and is obtained from an expansion in real-space translation vectors. We illustrate our theory with calculations on periodically buckled graphene and twisted double bilayer graphene, wherein the discussed physics can be accessed at experimentally relevant field strengths.

36 MATERIALS SCIENCE↗
DOE OSTI2026

$Ξ$ 𝑏 → $Ξ$ form factors from lattice QCD and standard-model predictions for $Ξ$ 𝑏 → $Ξ$⁢𝜇 + ⁢𝜇 − and $Ξ$ 𝑏 → $Ξ$⁢𝛾 decays

We present the first lattice QCD determination of the $Ξ$ 𝑏 → $Ξ$ vector, axial-vector, and tensor form factors, which are relevant for the theory of rare decays including $Ξ$ 𝑏 → $Ξ$⁢ℓ + ⁢ℓ − and $Ξ$ 𝑏 → $Ξ$⁢𝛾. The calculation is performed with 2+1 flavors of domain-wall fermions at three different lattice spacings and pion masses in the range from approximately 430 to 230 MeV. The bottom quark is implemented using an anisotropic clover action. Three-point functions with a wide range of source-sink separations and model averaging are used to extract the ground-state contributions. We fit the dependence of the form factors on the momentum transfer, the pion mass, and the lattice spacing using modified 𝑧 expansions that account for subthreshold branch cuts, and apply dispersive bounds and asymptotic behavior constraints to achieve controlled uncertainties in the full semileptonic kinematic region. Using our form factor results, we present standard model predictions for the $Ξ$$^{−}_{𝑏}$ → $Ξ$ − ⁢𝛾 and $Ξ$$^{−}_{𝑏}$ → $Ξ$ − ⁢𝜇 + ⁢𝜇 − branching fractions and two angular observables.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Impact of three-body forces on elastic nucleon-nucleus scattering observables

In a previous series of papers we investigated the domain of applicability of chiral potentials to the construction of a microscopic optical potential (OP) for elastic nucleon-nucleus scattering. The OP was derived at the first order of the spectator expansion of the Watson multiple scattering theory and its final expression was a folding integral between the nucleon-nucleon ( N N ) t matrix and the nuclear density of the target. In the calculations N N and three-nucleon ( 3 N ) chiral interactions were used for the target density and only the N N interaction for the N N t matrix. The purpose of this study is to achieve another step towards the calculation of a more consistent OP introducing the 3 N force also in the dynamic part of the OP. The full treatment of the 3 N interaction is beyond our present capabilities. Thus, here it is approximated with a density dependent N N interaction obtained after the averaging over the Fermi sphere. In practice, in our model the 3 N force acts as a medium correction of the bare N N interaction used to calculate the t matrix. Even if the 3 N force is treated in an approximate way, this method naturally extends our previous model of the OP and allows a direct comparison of our present and previous results. We consider as case studies the elastic scattering of nucleons off C 12 and O 16 . We present results for the differential cross section and the spin observables for different values of the projectile energy. From the comparison with the experimental data and with the results of our previous model we assess the importance of the 3 N interaction in the dynamic part of the OP. Conclusions: Our analysis indicates that the contribution of the 3 N force in the t matrix is small for the differential cross section and it is sizable for the spin observables, in particular, for the analyzing power. We find that the two-pion exchange term is the major contributor to the 3 N force. A chiral expansion order-by-order analysis of the scattering observables confirms the convergence of our results at the next-to-next-to-next-to-leading-order, as already established in our previous work.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2020

Imaging Polarity in Two Dimensional Materials by Breaking Friedel's Law

Friedel's law guarantees an inversion-symmetric diffraction pattern for thin, light materials where a kinematic approximation or a single-scattering model holds. Typically, breaking Friedel symmetry is ascribed to multiple scattering events within thick, non-centrosymmetric crystals. However, two-dimensional (2D) materials such as a single monolayer of MoS 2 can also violate Friedel's law, with unexpected contrast between conjugate Bragg peaks. Here, we show analytically that retaining higher order terms in the power series expansion of the scattered wavefunction can describe the anomalous contrast between hkl and $\bar{hkl}$ peaks that occurs in 2D crystals with broken in-plane inversion symmetry. These higher-order terms describe multiple scattering paths starting from the same atom in an atomically thin material. Furthermore, 2D materials containing heavy elements, such as WS 2 , always act as strong phase objects, violating Friedel's law no matter how high the energy of the incident electron beam. Experimentally, this understanding can enhance diffraction-based techniques to provide rapid imaging of polarity, twin domains, in-plane rotations, or other polar textures in 2D materials.

2D materials↗
DOE OSTI2023

Evaluation of the excitation spectra with diffusion Monte Carlo on an auxiliary bosonic ground state

We aim to improve upon the variational Monte Carlo (VMC) approach for excitations replacing the Jastrow factor by an auxiliary bosonic (AB) ground state and multiplying it by a fermionic component factor. The instantaneous change in imaginary time of an arbitrary excitation in the original interacting fermionic system is obtained by measuring observables via the ground-state distribution of walkers of an AB system that is subject to an auxiliary effective potential. The effective potential is used to (i) drive the AB system’s ground-state configuration space toward the configuration space of the excitations of the original fermionic system and (ii) subtract from a diffusion Monte Carlo (DMC) calculation contributions that can be included in conventional approximations, such as mean-field and configuration interaction (CI) methods. In this novel approach, the AB ground state is treated statistically in DMC, whereas the fermionic component of the original system is expanded in a basis. The excitation energies of the fermionic eigenstates are obtained by sampling a fermion–boson coupling term on the AB ground state. We show that this approach can take advantage of and correct for approximate eigenstates obtained via mean-field calculations or truncated interactions. We demonstrate that the AB ground-state factor incorporates the correlations missed by standard Jastrow factors, further reducing basis truncation errors. Relevant parts of the theory have been tested in soluble model systems and exhibit excellent agreement with exact analytical data and CI and VMC approaches. In particular, for limited basis set expansions and sufficient statistics, AB approaches outperform CI and VMC in terms of basis size for the same systems. The implementation of this method in current codes, despite being demanding, will be facilitated by reusing procedures already developed for calculating ground-state properties with DMC and excitations with VMC.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

High-redshift millennium and astrid galaxies in effective field theory at the field level

Effective field theory (EFT) modeling is expected to be a useful tool in the era of future higher-redshift galaxy surveys such as DESI-II and Spec-S5 due to its robust description of various large-scale structure tracers. However, large values of EFT bias parameters of higher-redshift galaxies could jeopardize the convergence of the perturbative expansion. Here, in this paper we measure the bias parameters and other EFT coefficients from samples of two types of star-forming galaxies in the state-of-the-art MilleniumTNG and astrid hydrodynamical simulations. Our measurements are based on the field-level EFT forward model that allows for precision EFT parameter measurements by virtue of cosmic variance cancellation. Specifically, we consider approximately representative samples of Lyman-break galaxies (LBGs) and Lyman-𝛼 emitters (LAEs) that are consistent with the observed (angular) clustering and number density of these galaxies at 𝑧 = 3. Reproducing the linear biases and number densities observed from existing LAE and LBG data, we find quadratic bias parameters that are roughly consistent with those predicted from the halo model coupled with a simple halo occupation distribution model. We also find nonperturbative velocity contributions (fingers of God) of a similar size for LBGs to the familiar case of luminous red galaxies. However, these contributions are quite small for LAEs despite their large satellite fraction values of up to ∼ 30%. Our results indicate that the effective momentum reach 𝑘 max at 𝑧 = 3 for LAEs (LBGs) will be in the range 0.3−0.6⁢ℎ Mpc −1 (0.2−0.8⁢ℎ Mpc −1 ), suggesting that EFT will perform well for high-redshift galaxy clustering. This work provides the first step toward obtaining realistic simulation-based priors on EFT parameters for LAEs and LBGs.

Sullivan, James M. [Massachusetts Inst. of Technol↗
DOE OSTI2024

Development and Experimental Optimization of High-Temperature Modeling Tools and Methods for Concentrated Solar Power Particle - Systems

A novel, open-source radiative modeling toolset was developed to extend the functionality of particle-based modeling software (e.g. discrete element method (DEM)) to environmental conditions relevant to concentrated solar power applications. This toolset was optimized for deployment on desktop workstations instead of high-performance computing systems, to render such tools more accessible to the research community. Both particle-based modeling and radiative exchange modeling are computationally expensive and often require specialized programming expertise, making these methods cumbersome to use. Recent developments in DEM software by DCS Computing have greatly reduced these challenges, providing a graphical-user-interface based platform and modeling optimization for desktop workstations, HPCs, and cloud computing. The University of Dayton leveraged the experience of DCS Computing in developing a user-friendly, open-source radiative heat transfer expansion for DEM modeling. The University of Dayton DEM+ radiative modeling toolset was developed using a combination of fundamental experimental measurements, modeling, and simplified flow experiments over a range of temperatures and flow conditions. The toolset provides researchers with access to multiple radiative models including an accelerated Monte-Carlo Ray Tracing (application agnostic, highly computationally expensive), an expanded database of distance-based approximations (application limited, computationally light), and a weighted blending of the two methods capable of achieving over 90% reduction in computation time with equivalent accuracy compared to Monte-Carlo Ray Tracing. Through a graphical user interface, users can customize the radiative models to match their desired accuracy and available computational resources, improving access to particle based modeling for the research community. Ceramic sintered bauxite proppants were used in modeling and experimentally as a baseline. Both the radiative heat transfer and flow properties for particulate systems were investigated at elevated temperatures up to 800 °C. The major accomplishments for this work include a verified, open-source radiative modeling toolset to be distributed amongst the research community and the fabrication of three small-scale test facilities to investigate particle behavior and tune DEM flow properties for operation up to 800 °C. The findings have been shared with the research community via conference modeling workshops, deployment of the tools in DCS Computing Aspherix®, and open-source access to the developed radiative modeling tool. The development of next-generation CSP facilities and thermal energy storage systems based on ceramic particles requires providing access to computationally efficient and accurate modeling tools. Particles will experience a wide range of environments (20-800 °C) and handling conditions (dilute curtains or dense packing), requiring specially designed and optimized equipment. Optimizing solid particle physics models and establishing best-practices for particle modeling in CSP environments will assist researchers with designing optimized equipment, accelerating the deployment of more economically-competitive CSP facilities.

14 SOLAR ENERGY↗
DOE OSTI2023

DeepZipper. II. Searching for Lensed Supernovae in Dark Energy Survey Data with Deep Learning

Gravitationally lensed supernovae (LSNe) are important probes of cosmic expansion, but they remain rare and difficult to find. Current cosmic surveys likely contain 5–10 LSNe in total while next-generation experiments are expected to contain several hundred to a few thousand of these systems. We search for these systems in observed Dark Energy Survey (DES) five year SN fields—10 3 sq. deg. regions of sky imaged in the griz bands approximately every six nights over five years. To perform the search, we utilize the DeepZipper approach: a multi-branch deep learning architecture trained on image-level simulations of LSNe that simultaneously learns spatial and temporal relationships from time series of images. We find that our method obtains an LSN recall of 61.13% and a false-positive rate of 0.02% on the DES SN field data. DeepZipper selected 2245 candidates from a magnitude-limited (m i < 22.5) catalog of 3,459,186 systems. We employ human visual inspection to review systems selected by the network and find three candidate LSNe in the DES SN fields.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

Computational schemes for the Magnus expansion of the in-medium similarity renormalization group

The in-medium similarity renormalization group (IMSRG) is a popular many-body method used for computations of nuclei. It solves the many-body Schrödinger equation through a continuous unitary transformation of the many-body Hamiltonian. The IMSRG transformation is typically truncated at the normal-ordered two-body level, the IMSRG(2), but recently several approaches have been developed to capture the effects of normal-ordered three-body operators, the IMSRG(3). In particular, a factorized approximation to the IMSRG(3) proposes to capture the leading effects of three-body operators at the same computational cost as the IMSRG(2) approximation. This approach often employs an approximate scheme for solving the IMSRG equations, the so-called hunter-gatherer scheme. In this work, I study the uncertainty associated with this scheme. I find that the hunter-gatherer scheme differs by up to 7MeV for ground-state energies and 0.5MeV for excitation energies from standard IMSRG(2) approaches. These differences are in some cases comparable to the expected size of IMSRG(3) corrections.

39 ≤ A ≤ 58↗