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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 163 records · Page 9
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Algorithm to extract direction in 2D discrete distributions and a continuous Frobenius norm

In this study, we present a novel algorithm for determining directionality in 2D distributions of discrete data. We compare a reference dataset with a known direction to a measured dataset with an unknown direction by the Frobenius norm of the difference (FND) to find the unknown direction. To generalize this concept, we develop a continuous Frobenius norm of the difference (CFND) as a continuous analog of the FND and derive its analytical expression. By relating fitted and normalized 2D Gaussian distributions, we show that the CFND approximates the FND, and we validate this relationship with computer simulations. We find that a first-order approximation of the CFND between two similar Gaussian distributions takes the form of an absolute sine function, offering a simple analytical form with potential for specialized applications in segmented inverse beta decay (IBD) neutrino detectors, astronomy, machine learning, and more. Although this method may easily extend to 3D scalar fields, our focus here is on 2D real-valued fields as it directly applies to directionality. Our methodology consists of modeling a 2D Gaussian distribution, binning the data into a histogram, and encoding it as a square matrix. Rotating this matrix around its geometric center and comparing it to a measured dataset using the FND gives us rotational data that we fit with an absolute sine function. The location of the minimum of this fit is the angle closest to the true angle of the direction in the measured dataset. We present the derivation and discuss initial applications of the CFND in our novel algorithm, demonstrating its success in approximating directionality in 2D distributions.

Data Analysis, Statistics and Probability (physics↗
DOE OSTI2022

Quantifying the impact of temporal analysis of products reactor initial state uncertainties on kinetic parameters

The temporal analysis of products (TAP) reactor, a transient kinetic tool, provides users with information as the catalyst state evolves. However, the state of the art for TAP uncertainty quantification only considers the experimental noise present in the outlet flow signal. Additional sources of uncertainty, including, but not limited to, initial surface coverages, the catalyst zone location, the inert void fraction, and the gas pulse intensity and pulse delay, are not included. For this reason, a framework for quantifying all uncertainty sources present in TAP experiments is presented and applied to a carbon monoxide oxidation case study. Herein, two methods for quantifying these sources of uncertainty are introduced. The first utilizes initial state sensitivities to approximate the parameter variances, as well as to provide insights into the structural certainty of the model. The second generates parameter confidence distributions through an ensemble-based sampling algorithm. This initial state covariance matrix can ultimately be merged with the experimental noise covariance matrix, providing a unified description of the parameter uncertainties for a single TAP experiment.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Spin-phonon relaxation from a universal ab initio density-matrix approach

Designing new quantum materials with long-lived electron spin states urgently requires a general theoretical formalism and computational technique to reliably predict intrinsic spin relaxation times. We present a new, accurate and universal first-principles methodology based on Lindbladian dynamics of density matrices to calculate spin-phonon relaxation time of solids with arbitrary spin mixing and crystal symmetry. This method describes contributions of Elliott-Yafet and D’yakonov-Perel’ mechanisms to spin relaxation for systems with and without inversion symmetry on an equal footing. We show that intrinsic spin and momentum relaxation times both decrease with increasing temperature; however, for the D’yakonov-Perel’ mechanism, spin relaxation time varies inversely with extrinsic scattering time. We predict large anisotropy of spin lifetime in transition metal dichalcogenides. The excellent agreement with experiments for a broad range of materials underscores the predictive capability of our method for properties critical to quantum information science.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Low synchronization Gram–Schmidt and generalized minimal residual algorithms

The Gram–Schmidt process uses orthogonal projection to construct the A = QR factorization of a matrix. When Q has linearly independent columns, the operator P = I - Q(QTQ)-1QT defines an orthogonal projection onto Q⊥. In finite precision, Q loses orthogonality as the factorization progresses. A family of approximate projections is derived with the form P = I - QTQT, with correction matrix T. When T = (QTQ)-1, and T is triangular, it is postulated that the best achievable orthogonality is $\mathcal{O}(ε)\mathcal{K}(A)$. We present new variants of modified (MGS) and classical Gram–Schmidt algorithms that require one global reduction step. An interesting form of the projector leads to a compact WY representation for MGS. In particular, the inverse compact WY MGS algorithm is equivalent to a lower triangular solve. Our main contribution is to introduce a backward normalization lag into the compact WY representation, resulting in a $\mathcal{O}(ε)\mathcal{K}[r_0, AV_m])$ stable Generalized Minimal Residual Method (GMRES) algorithm that requires only one global reduce per iteration. Finally, further improvements in performance are achieved by accelerating GMRES on GPUs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

A method for characterization of multiple dynamic constitutive parameters of FRCs

We propose a method to measure multiple dynamic material constitutive parameters of unidirectional fiber reinforced composites (FRCs) in a single experiment. Dynamic short-beam shear (DSBS) experiments were performed on a modified Kolsky compression bar, with integration of high-speed imaging and digital image correlation (DIC). The unidirectional FRCs investigated were S-2 glass fiber reinforced matrix of TGDDM-Jeffamine® D230 with monoamine functionalized partially reacted substructures (mPRS) and commercially available SC-15. Analytical solutions of normal and shear strains of a composite beam were derived based on Timoshenko beam theory, assuming material to be transversely isotropic and have different moduli in tension and compression in each principle material orientation. Tensile and compressive moduli were inversely computed through monitoring normal strain slope when specimen was constantly loaded at a speed of ~7.3 m/s within a small deflection. Non-linear shear stress-strain behavior of the composite was described via Ramberg–Osgood equation. Finite element (FE) analysis was conducted in ABAQUS, simultaneously defining via user subroutine UMAT the transverse isotropy of material, bi-modulus constitutive model, and non-linear shear stress-strain relation. The method proposed in this work was validated by comparing strain distributions computed by FE model and DIC measurements. Comparing with traditional dynamic tensile, compressive, and shear experiments on FRCs, this method significantly simplifies the specimen preparation and design of complicated gripping fixtures for multiple experiments. Here, systematic errors resulting from variations of specimen geometry and dimension, loading direction, and instrumentation are reduced, thereby providing compatible data for numerical studies on impact behavior of composites.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Comparison of machine learning and electrical resistivity arrays to inverse modeling for locating and characterizing subsurface targets

Here, this study evaluates the performance of multiple machine learning (ML) algorithms and electrical resistivity (ER) arrays for inversion with comparison to a conventional Gauss-Newton numerical inversion method. Four different ML models and four arrays were used for the estimation of only six variables for locating and characterizing hypothetical subsurface targets. The combination of dipole-dipole with Multilayer Perceptron Neural Network (MLP-NN) had the highest accuracy. Evaluation showed that both MLP-NN and Gauss-Newton methods performed well for estimating the matrix resistivity while target resistivity accuracy was lower, and MLP-NN produced sharper contrast at target boundaries for the field and hypothetical data. Both methods exhibited comparable target characterization performance, whereas MLP-NN had increased accuracy compared to Gauss-Newton in prediction of target width and height, which was attributed to numerical smoothing present in the Gauss-Newton approach. MLP-NN was also applied to a field dataset acquired at U.S. DOE Hanford site.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2024

Elastic scattering of 3 He + 4 He with the SONIK scattering chamber

Measurements of the elastic scattering cross section of 3 He and 4 He are important in order to improve constraints on theoretical models of 4 He ⁢( 3 He ,𝛾)⁢ 7 Be, a key reaction in Big Bang nucleosynthesis and solar neutrino production. The astrophysical 𝑆 factor for this reaction is a significant source of uncertainty in the standard-solar-model prediction of the 7 Be and 8 B solar neutrino fluxes. The elastic scattering measurements reported in the literature do not extend to low energies and lack proper uncertainty quantification. A new measurement of the 4 He ⁢( 3 He, 3 He)⁢ 4 He reaction has been made at center-of-mass energies 𝐸c.m.=0.38−3.13 MeV using the Scattering of Nuclei in Inverse Kinematics (SONIK) scattering chamber: a windowless, extended gas target surrounded by an array of 30 collimated silicon charged particle detectors situated at TRIUMF. This is the first elastic scattering measurement of 3 He + 4 He made below 500 keV and it has greater angular range and better precision than previous measurements. The elastic scattering data were analyzed using both 𝑅-matrix and halo effective field theory frameworks, and values of the 𝑠-wave scattering length and effective range were extracted. Here, the resulting improvement in knowledge of the 𝑠-wave effective-range function at low energies reduces the overall uncertainty in 𝑆 34 at solar energies.

Elastic scattering reactions↗
DOE OSTI2026

Dual Representations and H ∞ -Optimal Control of Partial Differential Equations

We consider H ∞ -optimal state-feedback control of the class of linear Partial Differential Equations (PDEs) which admit a Partial Integral Equation (PIE) representation. While linear matrix inequalities are commonly used for optimal control of Ordinary Differential Equations (ODEs), the absence of a universal state-space representation and suitable dual form prevents such methods from being applied to optimal control of PDEs. Specifically, for ODEs, the controller synthesis problem is defined in state-space, and duality is used to resolve the bilinearity of that synthesis problem. Recently, the PIE representation was proposed as a universal state-space representation for linear PDE systems. In this paper, we show that any PDE system represented by a PIE admits a dual PIE with identical stability and I/O properties. This result allows us to reformulate the stabilizing and optimal state-feedback control problems as convex optimization over the cone of positive Partial Integral (PI) operators. Operator inversion formulae then allow us to construct feedback gains for the original PDE system. The results are verified through application to several canonical problems in optimal control of PDEs and indicate the resulting bounds on H ∞ norm are not conservative.

42 ENGINEERING↗
DOE OSTI2024

Aligned yet large dipoles: a SMEFT study

We study a non-universal flavor scenario at the level of the Standard Model Effective Field Theory, according to which the matrix of Wilson coefficients cuW of an up-type electroweak quark dipole operator is aligned with the up-type Yukawa coupling. Such an alignment usually follows from the assumption of Minimal Flavor Violation (MFV), away from which we step by allowing the entries of cuW to be sizable along the first quark generations. A particular example, which we refer to as “inverse hierarchy MFV”, features Wilson coefficients inversely proportional to quark masses, and arises from BSM models respecting MFV and containing heavy fields that replicate the mass hierarchy of SM quarks. We then analyze the phenomenology driven by cuW at colliders and at lower-energy flavor experiments. We show that precision measurements of the process pp → Wh → γγℓν at FCC-hh could set an upper bound on |cuW| ≲ O (10 -2 )(Λ/TeV) 2 , with Λ the cutoff of the effective field theory. This bound is an order of magnitude stronger than the existing LHC bounds. Moreover, we estimate that Wh → b$\overline{b}$ℓν at HL-LHC could also give competitive bounds. In the low-energy regime, we consider bounds arising from rare kaon decays, which turn out to be loose, |c$_{uW}^{11}$ | < O (1)(Λ/TeV) 2 . We finally demonstrate that our flavor and operator assumptions can be derived from a weakly-coupled UV model, which we choose to simultaneously illustrate the UV origin of inverse hierarchy MFV.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Combining Spin-Seebeck and Nernst Effects in Aligned MnBi/Bi Composites

The spin-Seebeck effect (SSE) is an advective transport process traditionally studied in bilayers composed of a ferromagnet (FM) and a non-magnetic metal (NM) with strong spin-orbit coupling. In a temperature gradient, the flux of magnons in the FM transfers spin-angular momentum to electrons in the NM, which by the inverse spin-Hall effect generates an SSE voltage. In contrast, the Nernst effect is a bulk transport phenomenon in homogeneous NMs or FMs. These effects share the same geometry, and we show here that they can be added to each other in a new combination of FM/NM composites where synthesis via in-field annealing results in the FM material (MnBi) forming aligned needles inside an NM matrix with strong spin-orbit coupling (SOC) (Bi). Through examination of the materials’ microstructural, magnetic, and transport properties, we searched for signs of enhanced transverse thermopower facilitated by an SSE contribution from MnBi adding to the Nernst effect in Bi. Our results indicate that these two signals are additive in samples with lower MnBi concentrations, suggesting a new way forward in the study of SSE composite materials.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Extracting $B_s\to D_s^*\ellν_\ell$ form factors

Semileptonic $B_{(s)}$ decays are of great phenomenological interest because they allow to determine e.g. CKM matrix elements or test lepton flavor universality. Taking advantage of already existing lattice data, we demonstrate the analysis steps to extract the four form factors describing exclusive semileptonic $B_s\to D_s^*\ellν_\ell$ decays using the narrow width approximation. Our data are based on RBC/UKQCD's set of 2+1 flavor gauge field ensembles with Shamir domain-wall fermion and Iwasaki gauge field action featuring inverse lattice spacings of $a^{-1}=$1.785, 2.383, and 2.785 GeV as well as pion masses between 268 and 433 MeV. Light, strange and charm quarks are simulated using domain-wall fermions, whereas bottom quarks are generated with the relativistic heavy quark (RHQ) action.

Boushmelev, Anastasia [Siegen U.] (ORCID:000000033↗
DOE OSTI2020

On the nonadiabatic collisional quenching of OH(A) by H 2 : a four coupled quasi-diabatic state description

A four-state diabatic potential energy matrix (DPEM), H d , for the description of the nonadiabatic quenching of OH(A 2 Σ + ) by collisions with H 2 is reported. The DPEM is constructed as a fit to adiabatic energies, energy gradients, and derivative couplings obtained exclusively from multireference configuration interaction wave functions. A four-adiabatic-electronic-state representation is used in order to describe all energetically accessible regions of the nuclear coordinate space. Partial permutation-inversion symmetry is incorporated into the representation. Here, the fit is based on electronic structure data at 42 882 points, described by over 1.6 million least squares equations with a root mean square (mean unsigned) error of 178(83) cm –1 . Comparison of ab initio and H d determined minima, saddle points, and energy minimized points on C 2v , C s , C ∞v , and C 1 (noncoplanar) portions of two conical intersection seams are used to establish the accuracy of the H d .

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2025

Inversion of dislocation-impurity interactions in α -Fe under magnetic state changes

Here, in this work, we investigate the dislocation-impurity interaction energies and their profiles for various 3d elements —V, Cr, Mn, Cu, Ni, and Co —in and around 1/2 $\langle111\rangle$ screw dislocations in α -Fe using ab initio methods. We consider the ferromagnetic and paramagnetic states, with the latter being modeled through both the disordered local moment model and a spin-wave approach. Our findings reveal that (1) magnetic effects are large compared to size misfit effects of substitutional impurities, and (2) dislocation-impurity interactions are dependent on the magnetic state of the matrix and thermal lattice expansion. In particular, Cu changes from core-attractive in the ferromagnetic state to repulsive in the paramagnetic state.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Imaging of dynamic processes in materials with a laser-wakefield accelerator

Betatron x rays generated from laser-wakefield accelerators are a promising source for imaging dynamic processes in materials. Here, we present proof-of-concept imaging of microstructural evolution in a hypermonotectic Al-Bi alloy, which consists of liquid Bi particles in a solid Al matrix. The images capture the elongation and fragmentation of Bi particles upon isothermal annealing. Because of the femtosecond time scale of the betatron source, the images are not subject to motion blur, whereas the accessibility of the source allows for studies of long-term processes such as annealing. The high-resolution data reveal that the evolution of Bi particles is mediated by an interplay of grain-boundary wetting and morphological instability, in stark contrast to an earlier proposal for (inverse) coarsening.

Alloys↗
DOE OSTI2023

Analyticity of replica correlators and modular ETH

We study the two point correlation function of a local operator on an n -sheeted replica manifold corresponding to the half-space in the vacuum state of a conformal field theory. In analogy with the inverse Laplace transform, we define the Renyi transform of this correlation function, which is a function of one complex variable w, dual to the Renyi parameter n . Inspired by the inversion formula of Caron-Huot, we argue that if the Renyi transform ƒ(w) has bounded behavior at infinity in the complex w plane, the discontinuity of the Renyi transform disc ƒ(w) provides the unique analytic continuation in n of the original replica correlation function. We check our formula by explicitly calculating the Renyi transform of a particular replica correlator in a large N holographic CFT d in dimensions d > 2. We also discover that the discontinuity of the Renyi transform is related to the matrix element of local operators between two distinct eigenstates of the modular Hamiltonian. We calculate the Renyi transform in 2 d conformal field theories, and use it to extract the off-diagonal elements of (modular) ETH. We argue that in 2 d , this is equivalent to the off-diagonal OPE coefficients of a CFT and show that our technique exactly reproduces recent results in the literature.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Thermal quasiparticle theory

The widely used thermal Hartree–Fock (HF) theory is generalized to include the effect of electron correlation while maintaining its quasi-independent-particle framework. An electron-correlated internal energy (or grand potential) is postulated in consultation with the second-order finite-temperature many-body perturbation theory (MBPT), which then dictates the corresponding thermal orbital (quasiparticle) energies in such a way that all fundamental thermodynamic relations are obeyed. The associated density matrix is of a one-electron type, whose diagonal elements take the form of the Fermi–Dirac distribution functions, when the grand potential is minimized. The formulas for the entropy and chemical potential are unchanged from those of Fermi–Dirac or thermal HF theory. The theory thus stipulates a finite-temperature extension of the second-order Dyson self-energy of one-particle many-body Green’s function theory and can be viewed as a second-order, diagonal, frequency-independent, thermal inverse Dyson equation. At low temperatures, the theory approaches finite-temperature MBPT of the same order, but it may outperform the latter at intermediate temperatures by including additional electron-correlation effects through orbital energies. Here, a physical meaning of these thermal orbital energies is proposed (encompassing that of thermal HF orbital energies, which has been elusive) as a finite-temperature version of Janak’s theorem.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2023

Emergent area laws from entangled matrices

We consider a wavefunction of large N matrices supported close to an emergent classical fuzzy sphere geometry. The SU( N ) Gauss law of the theory enforces correlations between the matrix degrees of freedom associated to a geometric subregion and their complement. We call this ‘Gauss law entanglement’. We show that the subregion degrees of freedom transform under a single dominant, low rank representation of SU( N ). The corresponding Gauss law entanglement entropy is given by the logarithm of the dimension of this dominant representation. It is found that, after coarse-graining in momentum space, the SU( N ) Gauss law entanglement entropy is proportional to the geometric area bounding the subregion. The constant of proportionality goes like the inverse of an emergent Maxwell coupling constant, reminiscent of gravitational entropy.

1/N Expansion↗
DOE OSTI2023

Modeling the Effects of Microwave Heating on Densification in Chemical Vapor Infiltration

Microwave heating has great potential to accelerate the synthesis of ceramic matrix composites (CMCs) by a process called Chemical Vapor Infiltration (CVI). In CVI, reactive gases ingress a porous preform and undergo chemical transformation to deposit solid ceramic phase within the pores at high temperature thus, densifying the preform. However, the competing effects of chemical kinetics and gas transport are known to result in non-uniform densification as the outer surfaces of the preform experience faster depositions compared to the core. Achieving spatial temperature control plays a key role improving the densification quality. Microwave heating can potentially create temperature inversion such that the core of the preform is hotter than the outer surface and subsequently, lead to improved densification while keeping the manufacturing times and costs low. In the present work, a computational modeling strategy has been developed that accounts for the key physical phenomena responsible for densification of porous preforms using microwave heating. Specifically, a chemical kinetics model has been formulated for Silicon Carbide (SiC) deposition from MTS/H2 precursor. The model is implemented in a pore-resolved reactive transport solver, Quilt. The CVI simulations are performed for several conditions. Initially, parameterized temperature control is imposed to identify optimum conditions for good densification quality at a fraction of processing time. Further, simulations of microwave heating of porous SiC preforms are performed using OpenFOAM. A strategy to achieve and enhance temperature inversion is identified. The resulting temperature profiles are used in the pore-resolved densification simulations to analyze the densification behavior. It is observed that the temperature inversion achieved by microwave heating leads to significant improvements in densification quality and at the same time, keeps the manufacturing time low.

36 MATERIALS SCIENCE↗