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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

A Block-Structured Adaptive Mesh Framework to Solve Radiation Transfer Equation in Irregular Embedded Geometries

Radiation transport arises in various scientific, industrial, and medical fields, and understanding its effect in applications is needed to make accurate predictions, safety assessments and performance optimizations. Solving the Radiation Transport Equation (RTE) is challenging due to its integro-differential nature, which involves both differential and integral terms. The differential term describes the change in radiation intensity due to absorption and emission, while the integral term accounts for scattering. The accurate modeling of radiation is further complicated in many applications due to the complex, irregular geometries. Various methods exist for solving the RTE, including the zonal, Monte Carlo, spherical harmonics, discrete ordinates, and finite volume methods. Traditional mesh-based approaches, which rely on structured or unstructured meshes, struggle with irregular geometries due to: a) the difficulty of conforming structured grids to irregular domains, b) challenges in enforcing boundary conditions correctly, and c) the additional computational cost of unstructured mesh methods. This work presents a second-order accurate method for solving the RTE in irregular geometries. The radiation intensity is discretized using the finite-volume method in both spatial and angular directions on regular Cartesian grid blocks. Leveraging the block-structured adaptive mesh refinement (AMR) framework provided by AMReX, our method refines the grid locally to reduce spatial discretization error, ensuring a converged numerical solution while minimizing computational costs elsewhere. A two-stage deferred correction approach is employed: First, a first-order discretization on grid blocks is solved using an algebraic multigrid method in HYPRE. Second, a correction term is applied explicitly to achieve second-order accuracy. The correction term is calculated by approximating the radiation flux on cell faces using a Total Variation Diminishing (TVD) scheme. This approach ensures quick convergence of the multigrid method while preserving higher-order accuracy of the numerical solution. Irregular geometries are resolved as embedded boundaries (EB), resulting in both cut cells and regular cells. In cut cells, we modify the fluxes using face fractions and incorporate additional contributions from EB boundary conditions. To ensure higher-order convergence near the EB interface, the correction term is modified by interpolating the radiation intensity to fictitious ghost points. The implementation takes advantage of modern supercomputers by leveraging AMReX’sMPI/X parallelization strategy where X can be MPI or a GPU accelerator including CUDA, HIP and DPC++. We validate our solver using classical test cases, both with and without EB, demonstrating accuracy and efficiency. Additionally, we analyze the impact of adaptive mesh refinement on solution accuracy and computational cost, highlighting the advantages of our approach for high-resolution radiation transport simulations.

computational fluid dynamics (CFD)↗
DOE OSTI2024

Unified description of DGLAP, CSS, and BFKL evolution: TMD factorization bridging large and small x

This paper introduces a transverse-momentum dependent (TMD) factorization scheme designed to unify both large and small Bjorken-x regimes. We compute the next-to-leading order quantum chromodynamics (QCD) corrections to the gluon TMD operator for an unpolarized hadron within this proposed scheme. This leads to the emergence of a new TMD evolution, incorporating those in transverse momentum, rapidity, and Bjorken-x. When matched to the collinear factorization scheme, our factorization scheme faithfully reproduces the well-established Dokshitzer-Gribov-Lipatov-Altarelli-Parisi and Collins-Soper-Sterman (CSS) evolutions. Conversely, matching with high-energy factorization not only yields the Balitsky-Fadin-Kuraev-Lipatov evolution but also reveals distinctive signatures of CSS logarithms. The development of this novel TMD factorization scheme, capable of seamlessly reconciling disparate Bjorken-x regimes and faithfully reproducing established QCD evolution equations, has the potential to significantly advance our comprehension of high-energy processes and three-dimensional parton structures of hadrons. Published by the American Physical Society 2024

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2021

Interpretation of multiple solutions in fully iterative GF2 and GW schemes using local analysis of two-particle density matrices

Due to the presence of non-linear equations, iterative Green’s function methods can result in multiple different solutions even for simple molecular systems. In contrast to the wave-function methods, a detailed and careful analysis of such molecular solutions was not performed before. In this work, we use two-particle density matrices to investigate local spin and charge correlators that quantify the charge resonance and covalent characters of these solutions. When applied within the unrestricted orbital set, spin correlators elucidate the broken symmetry of the solutions, containing necessary information for building effective magnetic Hamiltonians. Based on GW and GF2 calculations of simple molecules and transition metal complexes, we construct Heisenberg Hamiltonians, four-spin-four-center corrections, and biquadratic spin–spin interactions. These Hamiltonian parameterizations are compared to previous wave-function calculations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Nonextensive hydrodynamics of boost-invariant plasmas

We use quasiparticle anisotropic hydrodynamics to study the non-conformal and non-extensive dynamics of a system undergoing boost-invariant Bjorken expansion. To introduce nonextensivity, we use an underlying Tsallis distribution with a time-dependent nonextensivity parameter q. By taking moments of the quasiparticle Boltzmann equation in the relaxation-time approximation, we obtain dynamical equations which allow us to determine the time evolution of all microscopic parameters including q. We compare numerical solutions for bulk observables obtained using the nonextensive evolution with results obtained using quasiparticle anisotropic hydrodynamics with a Boltzmann distribution function (q → 1). We show that the evolution of the temperature, pressure ratio, and scaled energy density, are quite insensitive to which distribution function is assumed. However, we find significant differences in the early-time evolution of the bulk pressure which are observed for even small deviations from the Boltzmann distribution function. Finally, we discuss the existence of non-conformal hydrodynamic attractors for the longitudinal and transverse pressures, the bulk and shear viscous corrections, and the nonextensivity parameter q.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Improved Treatment of Host-galaxy Correlations in Cosmological Analyses with Type Ia Supernovae

Improving the use of Type Ia supernovae (SNe Ia) as standard candles requires a better approach to incorporate the relationship between SNe Ia and the properties of their host galaxies. Using a spectroscopically confirmed sample of ~1600 SNe Ia, we develop the first empirical model of underlying populations for SNe Ia light-curve properties that includes their dependence on host-galaxy stellar mass; we find a significant correlation between stretch population and stellar mass (99.9% confidence) and a weaker correlation between color and stellar mass (90% confidence). These populations are important inputs to simulations that are used to model selection effects and correct distance biases within the BEAMS with Bias Correction (BBC) framework. Here we improve BBC to also account for SNe Ia-host correlations, and we validate this technique on simulated data samples. Here, we recover the input relationship between SNe Ia luminosity and host-galaxy stellar mass (the mass step, γ) with a bias of 0.004 ±0.001 mag, which is a factor of 5 improvement over previous methods that have a γ bias of ~0.02 ± 0.001 mag. We adapt BBC for a novel dust-based model of intrinsic brightness variations, which results in a greatly reduced mass step for data (γ = 0.017 ± 0.008) and for simulations (γ = 0.006 ± 0.007). Analyzing simulated SNe Ia, the biases on the dark energy equation of state, w, vary from Δw = 0.006(5) to 0.010(5) with our new BBC method; these biases are significantly smaller than the 0.02(5) w bias using previous BBC methods that ignore SNe Ia-host correlations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Microstate counting via Bethe Ansätze in the 4d $ \mathcal{N} $ = 1 superconformal index

We study the superconfomal index of four-dimensional toric quiver gauge theories using a Bethe Ansatz approach recently applied by Benini and Milan. Relying on a particular set of solutions to the corresponding Bethe Ansatz equations we evaluate the superconformal index in the large N limit, thus avoiding to take any Cardy-like limit. We present explicit results for theories arising as a stack of N D 3 branes at the tip of toric Calabi-Yau cones: the conifold theory, the suspended pinch point gauge theory, the first del Pezzo theory and Y p,q quiver gauge theories. For a suitable choice of the chemical potentials of the theory we find agreement with predictions made for the same theories in the Cardy-like limit. However, for other regions of the domain of chemical potentials the superconformal index is modified and consequently the associated black hole entropy receives corrections. We work out explicitly the simple case of the conifold theory.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Universal and nonuniversal features of Bardeen-Cooper-Schrieffer theory with finite-range interactions

Here, we study analytic solutions to the Bardeen-Cooper-Schrieffer (BCS) gap equation for isotropic superconductors with finite-range interaction potentials over the full range of temperatures from absolute zero to the superconducting critical temperature 0 ≤ T ≤ T c . Using these solutions Δ (ε,T), we provide a proof of the universality of the temperature dependence of the BCS gap ratio at the Fermi level Δ (ε = 0,T)/T c . Moreover, by examining the behavior of this ratio as a function of energy ε, we find that nonuniversal features emerge away from the Fermi level, and these features take the form of a temperature-independent multiplicative factor F(ε), which is equal to Δ (ε,T)/Δ(ε = 0,T) up to exponentially small corrections, i.e., the error terms vanish like e -1/λ in the weak-coupling limit λ → 0. We discuss the model-dependent features of both F(ε) and T c , and we illustrate their behavior focusing on several concrete examples of physically relevant finite-range potentials. Comparing these cases for fixed coupling constants, we highlight the importance of the functional form of the interaction potential in determining the size of the critical temperature and provide guidelines for choosing potentials which lead to higher values of T c . We also propose experimental signatures which could be used to probe the energy dependence of the gap and potentially shed light on the underlying mechanisms giving rise to superconductivity.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Hydrothermal corrosion behavior of CVD SiC in high temperature water

Here, the hydrothermal corrosion of polished and as-cut high purity chemical vapor deposited (CVD) SiC was studied in a constantly refreshing water loop. Light water reactor (LWR) conditions were simulated at 288, 320, and 350 °C with dissolved gas concentrations between 0.15 and 3 ppm H 2 or between 1 and 4 ppm O 2 . In hydrogenated water, the rate of material loss was low, calculated to be ~1.3 μm of recession after 5 years of service in 320 °C water. Moreover, there was no observed localized attack at any temperature. In oxygenated conditions, the corrosion rate was higher, with a calculated material loss >10 μm after 5 years of service in 1 ppm O 2 , 320 °C water. Mass loss significantly increased when grain fallout became significant (as early as 200h with 4 ppm O 2 at 350 °C or after 1000–2000h with 2 ppm O 2 at 288 °C). Grain fallout more than doubled the corrosion rate and a steady state corrosion rate in the grain fallout regime was not observed but expected to eventually occur once large grains begin to be removed. Polished specimens had lower mass loss than unpolished coupons. A kinetic analysis of the data in this work suggests that the corrosion rates are controlled by a single activation step in both oxygenated and deoxygenated conditions, with the reaction order with respect to oxygen being 1. A resulting reaction rate equation to predict corrosion of SiC (in mg/cm 2 s) in high purity water from 288 to 350 °C and up to 4 ppm O 2 was constructed: Rate = $\frac{0.1458}{1+SA}$ T (1.09(1–10 -3 T)[O 2 ]e– $\frac{1.275x10^4}{T}$ + 7.91x10 -6 e– $\frac{7.39x10^3}{T}$).

36 MATERIALS SCIENCE↗
DOE OSTI2022

Quasiparticle self-consistent GW band structures and phase transitions of LiAlO 2 in tetrahedrally and octahedrally coordinated structures

In this work, a first-principles computational study is presented of various phases of LiAlO 2 . The relative total energies and equations of state of the α, β, and γ phases are determined after structural relaxation of each phase. The β and γ tetrahedral phases are found to be very close in energy and lattice volume with the γ phase having the lowest energy. The octahedral α phase is a high-pressure phase and the transition pressure from the γ and β phases to α is determined to be about 1 GPa. The electronic band structures of each phase at their own equilibrium volume are determined using the quasiparticle self-consistent (QS) GW method as well as using the 0.8 Σ approach in which the QS GW self-energy is reduced by a factor of 0.8 to correct for the underscreening of W in QS GW. The effective masses of the band edges and the nature of the band gaps are presented. The lowest energy γ phase is found to have a pseudodirect gap of 7.69 eV. The gap is direct at Γ but corresponds to a dipole forbidden transition. The imaginary part of the dielectric function and the absorption coefficient are calculated in the long-wavelength limit and the random phase approximation, without local field or electron-hole interaction effects for each phase, and their anisotropies are discussed. Si doping on the Al site is investigated as a possible n-type dopant in γ-LiAlO 2 using a 128-atom supercell corresponding to 3.125% Si on the Al sublattice in the generalized gradient approximation and a smaller 16-atom cell with 25% Si in the QS GW approximation. The Si is found to significantly perturb the conduction band and lower the gap but a clearly separated deep donor defect level is not found. However, the donor binding energy is still expected to be relatively deep, on the order of a few tenths eV in the hydrogenic effective mass approximation.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Coupling Mesoscale Budget Components to Large-Eddy Simulations for Wind-Energy Applications

To simulate the airflow through a wind farm across a wide range of atmospheric conditions, microscale models (e.g., large-eddy simulation, LES, models) have to be coupled with mesoscale models, because microscale models lack the atmospheric physical processes to represent time-varying local forcing. Here we couple mesoscale model outputs to a LES solver by applying mesoscale momentum- and temperature-budget components from the Weather Research and Forecasting model to the governing equations of the Simulator fOr Wind Farm Applications model. We test whether averaging the budget components affects the LES results with regard to quantities of interest to wind energy. Our study focuses on flat terrain during a quiescent diurnal cycle. The simulation results are compared with observations from a 200-m tall meteorological tower and a wind-profiling radar, by analyzing time series, profiles, rotor-averaged quantities, and spectra. However, while results show that averaging reduces the spatio-temporal variability of the mesoscale momentum-budget components, when coupled with the LES model, the mesoscale bias (in comparison with observations of wind speed and direction, and potential temperature) is not reduced. In contrast, the LES technique can correct for shear and veer. In both cases, however, averaging the budget components shows no significant impact on the mean flow quantities in the microscale and is not necessary when coupling mesocale budget components to the LES model.

17 WIND ENERGY↗
DOE OSTI2024

Semi-supervised Learning of Dynamical Systems with Neural Ordinary Differential Equations: A Teacher-Student Model Approach

Modeling dynamical systems is crucial for a wide range of tasks, but it remains challenging due to complex nonlinear dynamics, limited observations, or lack of prior knowledge. Recently, data-driven approaches such as Neural Ordinary Differential Equations (NODE) have shown promising results by leveraging the expressive power of neural networks to model unknown dynamics. However, these approaches often suffer from limited labeled training data, leading to poor generalization and suboptimal predictions. On the other hand, semi-supervised algorithms can utilize abundant unlabeled data and have demonstrated good performance in classification and regression tasks. We propose TS-NODE, the first semi-supervised approach to modeling dynamical systems with NODE. TS-NODE explores cheaply generated synthetic pseudo rollouts to broaden exploration in the state space and to tackle the challenges brought by lack of ground-truth system data under a teacher-student model. TS-NODE employs an unified optimization framework that corrects the teacher model based on the student's feedback while mitigating the potential false system dynamics present in pseudo rollouts. TS-NODE demonstrates significant performance improvements over a baseline Neural ODE model on multiple dynamical system modeling tasks.

Wang, Yu↗
DOE OSTI2026

Validation of OpenPronghorn for Periodic Hill Flow Separation

OpenPronghorn is an open-source, MOOSE-based thermal-hydraulics simulation tool used for advanced reactor analysis. As an open-source code, it offers a transparent framework for validating governing equations, assumptions, and numerical methods against established benchmarks. This study evaluates OpenPronghorn's RANS turbulence model against the ERCOFTAC Case 81 periodic hill benchmark, a standard test case for separated turbulent flow featuring curved-wall separation, recirculation, shear-layer development, and reattachment. Streamwise velocity profiles predicted by OpenPronghorn were compared to reference LES data at multiple x/h locations. Results show that OpenPronghorn captures the overall trend of the velocity profiles, but the largest discrepancies occur in the separated-flow region, where turbulence is highly anisotropic and strongly affected by adverse pressure gradients and wall curvature—conditions that are inherently difficult for standard RANS models to resolve. Future work will test alternative k-e model variants and correction terms to improve prediction accuracy in this region.

42 - ENGINEERING↗
DOE OSTI2020

PPINN: Parareal physics-informed neural network for time-dependent PDEs

Physics-informed neural networks (PINNs) encode physical conservation laws and prior physical knowledge into the neural networks, ensuring the correct physics is represented accurately while alleviating the need for supervised learning to a great degree. While effective for relatively short-term time integration, when long time integration of the time-dependent PDEs is sought, the time–space domain may become arbitrarily large and hence training of the neural network may become prohibitively expensive. To this end, we develop a parareal physics-informed neural network (PPINN), hence decomposing a long-time problem into many independent short-time problems supervised by an inexpensive/fast coarse-grained (CG) solver. In particular, the serial CG solver is designed to provide approximate predictions of the solution at discrete times, while initiate many fine PINNs simultaneously to correct the solution iteratively. There is a two-fold benefit from training PINNs with small-data sets rather than working on a large-data set directly, i.e., training of individual PINNs with small-data is much faster, while training the fine PINNs can be readily parallelized. Consequently, compared to the original PINN approach, the proposed PPINN approach may achieve a significant speed-up for long-time integration of PDEs, assuming that the CG solver is fast and can provide reasonable predictions of the solution, hence aiding the PPINN solution to converge in just a few iterations. To investigate the PPINN performance on solving time-dependent PDEs, we first apply the PPINN to solve the Burgers equation, and subsequently we apply the PPINN to solve a two-dimensional nonlinear diffusion–reaction equation. Furthermore, our results demonstrate that PPINNs converge in a few iterations with significant speed-ups proportional to the number of time-subdomains employed.

42 ENGINEERING↗
DOE OSTI2021

Comprehensive framework for data-driven model form discovery of the closure laws in thermal-hydraulics codes

The two-phase two-fluid model is a basis of many thermal-hydraulics codes used in design, licensing, and safety considerations of nuclear power plants. Thermal-hydraulics codes rely on the closure laws to close the system of conservation equations and describe the interactions between phases. These laws, derived from years of experimental investigations, are semi-empirical correlations that lack generality and have a limited range of applicability. Increase of computational power, availability of new experiments, and development of high-fidelity simulations has increased the number of validation data. The discrepancies between the code predictions and the validation data are a great source of knowledge. Missing physics that are not included in the model but are important for the considered phenomena can be discovered by propagating the information from the experimental results through the model. Furthermore, physics-discovered data-driven model form (P3DM) methodology integrates available integral effect tests and separate effects tests to determine the necessary corrections to the model form of the closure laws. In contrast to existing calibration techniques, the methodology modifies the functional form of the closure laws. Based on the functional form of the correction, the missing physics that were not included in the original model can be discovered. The methodology provides the alternative to the machine learning approach, in which the model is discovered in the form of the intractable black-box relation. In this work, the methodology was applied to the CTF subchannel code to improve the prediction of the two-phase flow phenomena.

42 ENGINEERING↗
DOE OSTI2024

A new-old approach to composite scalars with chiral fermion constituents

We develop a dynamical, Lorentz invariant theory of composite scalars in configuration space consisting of chiral fermions, interacting by the perturbative exchange of a massive “gluon” of coupling g 0 and mass M 0 2 (the coloron model). The formalism is inspired by, but goes beyond, old ideas of Yukawa and the Nambu-Jona-Lasinio (NJL) model. It yields a non-pointlike internal wave-function of the bound state, ϕ ( r ) , which satisfies a Schrödinger-Klein-Gordon (SKG) equation with eigenvalue μ 2 . For super-critical coupling, g 0 2 > g 0 c 2 , we have μ 2 < 0 leading to spontaneous symmetry breaking. The binding of chiral fermions is semiclassical, not loop-level as in NJL. The mass scale is determined by the interaction as in NJL. We mainly focus on the short-distance, large M 0 2 limit, yielding an NJL pointlike interaction, but the bound state internal wave-function, ϕ ( r → ) , remains spatially extended and dilutes ϕ ( 0 ) . This leads to power-law suppression of the induced Yukawa and quartic couplings and requires radically less fine-tuning of a hierarchy than does the NJL model. We include a discussion of loop corrections of the theory. A realistic top condensation model appears possible.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Phonon Screening of Excitons in Semiconductors: Halide Perovskites and Beyond

The ab initio Bethe-Salpeter equation (BSE) approach, an established method for the study of excitons in materials, is typically solved in a limit where only static screening from electrons is captured. Here, we generalize this framework to include dynamical screening from phonons at lowest order in the electron-phonon interaction. We apply this generalized BSE approach to a series of inorganic lead halide perovskites, CsPbX 3 , with X=Cl, Br, and I. We find that inclusion of screening from phonons significantly reduces the computed exciton binding energies of these systems. By deriving a simple expression for phonon screening effects, we reveal general trends for their importance in semiconductors and insulators, based on a hydrogenic exciton model. We demonstrate that the magnitude of the phonon screening correction in isotropic materials can be reliably predicted using four material specific parameters: the reduced effective mass, static and optical dielectric constants, and frequency of the most strongly coupled longitudinal-optical phonon mode. Finally, this framework helps to elucidate the importance of phonon screening and its relation to excitonic properties in a broad class of semiconductors.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Importance of nonuniform Brillouin zone sampling for ab initio Bethe-Salpeter equation calculations of exciton binding energies in crystalline solids

Excitons are prevalent in semiconductors and insulators, and their binding energies are critical for optoelectronic applications. The state-of-the-art method for first-principles calculations of excitons in extended systems is the ab initio GW-Bethe-Salpeter equation (BSE) approach, which can require a fine sampling of reciprocal space to accurately resolve solid-state exciton properties. Here, in this study, we show, for a range of semiconductors and insulators, that the commonly employed approach of uniformly sampling the Brillouin zone can lead to underconverged exciton binding energies, as impractical grid sizes are required to achieve adequate convergence. We further show that nonuniform sampling of the Brillouin zone, focused on the region of reciprocal space where the exciton wave function resides, enables efficient rapid numerical convergence of exciton binding energies at a given level of theory. We propose a well-defined convergence procedure, which can be carried out at relatively low computational cost and which in some cases leads to a correction of previous best theoretical estimates by almost a factor of 2, qualitatively changing the predicted exciton physics. These results call for the adoption of nonuniform sampling methods for ab initio GW-BSE calculations and for revisiting previously computed values for exciton binding energies of many systems.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Deviations from the Isobaric Multiplet Mass Equation due to Threshold States

Recent studies have completed the A=16 isospin quintets for states with J π =0 + and 2 + . The dependence of their masses as a function of isospin projection shows evidence for deviations from quadratic behavior indicating isospin violation beyond the expectation from two-body forces. The deviation is most pronounced for the 2 + states. Predictions from the shell model embedded in the continuum (SMEC) allow us to explain that this isospin violation is associated with a modification of the nuclear structure due to the open-quantum-system nature of the proton-rich members of the quintet. In particular, the 0 + and 2 + states in 16 Ne and the 2 + state in 16 F are threshold resonances located just above a proton-decay threshold where s-wave coupling to the continuum is expected. The measured deviations of these threshold states from the quadratic behavior of the remaining members of the multiplets makes it possible to obtain information on the magnitude and the energy dependence of the continuum-coupling energy correction. Finally, continuum coupling is also indicated for the ground state of 8 C, but this time through p-wave coupling

coulomb energies & analogue states↗