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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 1,801 records · Page 100
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Application of an ab initio S matrix to data analysis of transfer reactions to the continuum populating Be 11

Recently, the bound and continuum spectrum of 11 Be has been calculated within the ab initio no-core shell model with continuum (NCSMC) method, with the parity inversion in the ground state successfully reproduced. Here, the continuum spectrum obtained is in agreement with known experimental levels. The S matrix contained in the NCSMC continuum wave functions of the n + 10 Be system is used in this work for the first time in a transfer-to-the-continuum (TC) reaction calculation. The TC approach is applied to study the excitation energy spectrum of 11 Be measured in the 9 Be( 18 O, 16 O) 11 Be reaction at 84 MeV. Previously known levels are confirmed and theoretical and experimental evidence for a 9/2 + state at E x = 5.8 MeV is given, whose configuration is thought to be 10 Be(2 + )+n( d 5/2 ).

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

Phase Field Modeling of Chemical Reaction Related Damage Evolution in Environmental Barrier Coatings

The advent of next-generation engines necessitates materials capable of withstanding temperatures beyond the reach of current superalloys. SiC-based ceramic matrix composites, augmented with environmental barrier coatings (EBCs), present a promising materials solution. Given the active search for effective and durable EBCs, there is a pressing need for modeling tools to understand and predict damage evolution in these materials to help accelerate their development. This study introduces a phase-field model (PFM) designed to simulate the thermally grown oxides (TGO) and phase transformation in the degradation and failure of EBCs. The model accounts for the severe volume expansion due to oxidation, alongside phase transformations and porosity evolution during thermal cycling, offering a comprehensive view of the damage processes. Simulation results are validated against experimental findings reported in the literature, establishing the model's potential as a significant tool for understanding and improving the resilience of EBCs in cyclic oxidative environments.

fast-diffusion path↗
DOE OSTI2018

Denoising Poisson phaseless measurements via orthogonal dictionary learning

Phaseless diffraction measurements recorded by CCD detectors are often affected by Poisson noise. In this paper, we propose a dictionary learning model by employing patches based sparsity in order to denoise such Poisson phaseless measurements. The model consists of three terms: (i) A representation term by an orthogonal dictionary, (ii) an L 0 pseudo norm of the coefficient matrix, and (iii) a Kullback-Leibler divergence term to fit phaseless Poisson data. Fast alternating minimization method (AMM) and proximal alternating linearized minimization (PALM) are adopted to solve the proposed model, and especially the theoretical guarantee of the convergence of PALM is provided. The subproblems for these two algorithms both have fast solvers, and indeed, the solutions for the sparse coding and dictionary updating both have closed forms due to the orthogonality of learned dictionaries. Numerical experiments for phase retrieval using coded diffraction and ptychographic patterns are conducted to show the efficiency and robustness of proposed methods, which, by preserving texture features, produce visually and quantitatively improved restored images compared with other phase retrieval algorithms without regularization and local sparsity promoting algorithms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Effective Lanthanide Diffusivity through U-Zr Metallic Fuel

Fuel-cladding chemical interaction (FCCI) is one of the main concerns for the performance of U-Zr metallic fuels. Although FCCI results in complex phase transformations and morphological changes in both the fuel and cladding sides of the interface, the formation of a brittle layer in the cladding side of the interface (sometimes referred to as wastage) has one of the most significant impacts on the cladding mechanical integrity. This brittle layer is associated with the formation of intermetallic compounds between the cladding constituents Fe, Cr and the lanthanide fission product species. The formation of this cladding wastage layer has been the focus of recent efforts to develop a mechanistic modeling framework, including production of lanthanides in the fuel, transport through the fuel to the fuel-cladding interface, and phase transformation to form intermetallic phases. To calculate the rate of transport of lanthanides through the fuel, a multi-scale computational approach has been used. Atomistic calculations have been performed to determine the diffusivities of Nd, the most prevalent lanthanide species, through the solid fuel matrix and along pore surfaces. These diffusivities have been used as input parameters for a mesoscale model to determine an effective diffusion coefficient that accounts for the formation of porosity, its interconnection, and infiltration with bond sodium from the fuel-cladding gap. The effective diffusivity has been used in engineering-scale simulations using the BISON fuel performance code, and BISON simulations have been compared to representative validation cases from the EBR-II reactor.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2023

Principal Component Analysis of azimuthal flow in intermediate-energy heavy-ion reactions

Principal Component Analysis (PCA) via Singular Value Decomposition (SVD) of large datasets is an adaptive exploratory method to uncover natural patterns underlying the data. Several recent applications of the PCA-SVD to event-by-event single-particle azimuthal angle distribution matrices in ultra-relativistic heavy-ion collisions at RHIC-LHC energies indicate that the sine and cosine functions chosen a priori in the traditional Fourier analysis are naturally the most optimal basis for azimuthal flow studies according to the data itself. We perform PCA-SVD analyses of mid-central Au+Au collisions at $E$ $beam$ / $A$ =1.23 GeV simulated using an isospin-dependent Boltzmann-Uehling-Uhlenbeck (IBUU) transport model to address the following two questions: (1) if the principal components of the covariance matrix of nucleon azimuthal angle distributions in heavy-ion reactions around 1 GeV/nucleon are naturally sine and/or cosine functions and (2) what if any advantages the PCA-SVD may have over the traditional flow analysis using the Fourier expansion for studying the EOS of dense nuclear matter. In conclusion, we find that (1) in none of our analyses the principal components come out naturally as sine and/or cosine functions, (2) while both the eigenvectors and eigenvalues of the covariance matrix are appreciably EOS dependent, the PCA-SVD has no apparent advantage over the traditional Fourier analysis for studying the EOS of dense nuclear matter using the azimuthal collective flow in heavy-ion collisions.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2023

Constitutive Modeling of the Cross-Linked Polymers During the Trio-Aging Mechanism: Effects of Water, Oxygen, UV

Abstract The synergized effects of diverse environmental conditions such as humidity, temperature, UV, and oxygen, are considered through a generic model by combining the concepts of network alteration, hygrothermal, and Photo-thermo oxidation Models [1–4]. Hygrothermal and Photo-oxidation are considered dual aging mechanisms which are due to the synergized effects of moisture-oxygen, and UV-oxygen, respectively at elevated temperatures. Here Trio-aging is considered as the synergized effects of Hygrothermal, and Photo-oxidation which the main environmental elements involved in polymer degradation are oxygen, water, and UV radiation where each of which has a different micro-structural impact on the polymer matrix. While oxygen imposes chain scission and cross-link formation, water, and UV radiation mainly cause chain scission. Similar to our recent models, the dual network hypothesis of Topolosky is utilized and as a result, the strain energy of the polymer matrix is written in terms of two states namely unaged and infinity. The infinity state network, itself, is decomposed into three networks, namely brittle, flexible, and dead networks. While the brittle network models the cross-link formation as sub-structural phenomena, the flexible and dead networks are utilized to represent the cross-link reduction and chain scission. The contribution of these networks in the infinity state is based on the amount of relevant environmental elements. The model is developed for a domain with plenty of oxygen and holds true for a gradual aging process that happens in super-thin samples.

Bahrololoumi, Amir↗
DOE OSTI2024

Simulation of Multiphase Flow and Poromechanical Effects Around Injection Wells in CO 2 Storage Sites

In geological CO 2 storage operations, wellbore deformations and leakage pathways formations can occur around injection and abandoned wells subjected to high rates and long-term CO 2 injection. To guide engineering design and prevent CO 2 leakage risks, a full understanding of the underlying physics and robust numerical models is necessary to evaluate the response of underground formations in the near wellbore region and in the reservoir. In this study, a multi-scale and multi-physics open-source simulator (GEOS) is used to simulate multiphase flow and poromechanical deformations over time in three dimensions. The governing equations for mechanical deformations of the rock body and multiphase compositional fluid flow within the rock matrix are solved with a fully coupled finite element and finite volume approach. The Drucker–Prager model with friction hardening is applied to simulate elastoplastic deformation and a multiphase fluid model with power-law correlations for relative permeability is used to model the migration of CO 2 plume, which are coupled with numerical implicit scheme. Simulation results are verified against multiple analytical solutions for multiphase flow and wellbore problems, thus demonstrating the accuracy of this advanced simulator. In two engineering applications, here we highlight the impact of elastoplastic deformation and coupled modeling for assessing induced displacements and stress perturbations, which are more pronounced in the near wellbore regions. This work focuses on short-term processes in the vicinity of injection wells where stress evolutions, rock deformations and multiphase compositional flow and transport are simulated jointly to ensure wellbore stability and prevent damage. This fully coupled geomechanical model can simulate multiphase flow and any associated poromechanical effects within the CO 2 storage site and in the surrounding formations. Such a large-scale, long-term, multi-physics simulation model is useful in many ways: it can guide operational decisions for CO 2 injection, assess the containment potential and risks of a site, and analyze the wellbore stability and integrity during and after CO 2 injection.

58 GEOSCIENCES↗
DOE OSTI2015

An adhesive contact mechanics formulation based on atomistically induced surface traction

In this work, we have developed a novel multiscale computational contact formulation based on the generalized Derjuguin approximation for continua that are characterized by atomistically enriched constitutive relations in order to study macroscopic interaction between arbitrarily shaped deformable continua. The proposed adhesive contact formulation makes use of the microscopic interaction forces between individual particles in the interacting bodies. In particular, the double-layer volume integral describing the contact interaction (energy, force vector, matrix) is converted into a double-layer surface integral through a mathematically consistent approach that employs the divergence theorem and a special partitioning technique. The proposed contact model is formulated in the nonlinear continuum mechanics framework and implemented using the standard finite element method. With no large penalty constant, the stiffness matrix of the system will in general be well-conditioned, which is of great significance for quasi-static analysis. Three numerical examples are presented to illustrate the capability of the proposed method. Results indicate that with the same mesh configuration, the finite element computation based on the surface integral approach is faster and more accurate than the volume integral based approach. In addition, the proposed approach is energy preserving even in a very long dynamic simulation.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2018

Simulation of Nonequilibrium Dynamics on a Quantum Computer

We present a hybrid quantum-classical algorithm for the time evolution of out-of-equilibrium thermal states. Here, the method depends on classically computing a sparse approximation to the density matrix and, then, time-evolving each matrix element via the quantum computer. For this exploratory study, we investigate a time-dependent Ising model with five spins on the Rigetti Forest quantum virtual machine and a one spin system on the Rigetti 8Q-Agave quantum processor.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2014

Microyielding of core-shell crystal dendrites in a bulk-metallic-glass matrix composite

In-situ synchrotron x-ray experiments have been used to follow the evolution of the diffraction peaks for crystalline dendrites embedded in a bulk metallic glass matrix subjected to a compressive loading-unloading cycle. We observe irreversible diffraction-peak splitting even though the load does not go beyond half of the bulk yield strength. The chemical analysis coupled with the transmission electron microscopy mapping suggests that the observed peak splitting originates from the chemical heterogeneity between the core (major peak) and the stiffer shell (minor peak) of the dendrites. A molecular dynamics model has been developed to compare the hkl -dependent microyielding of the bulk metallic-glass matrix composite. As a result, the complementary diffraction measurements and the simulation results suggest that the interfaces between the amorphous matrix and the (211) crystalline planes relax under prolonged load that causes a delay in the reload curve which ultimately catches up with the original path.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Constraining primordial non-Gaussianity with DESI 2024 LRG and QSO samples

We analyse the large-scale clustering of the Luminous Red Galaxy (LRG) and Quasar (QSO) sample from the first data release (DR1) of the Dark Energy Spectroscopic Instrument (DESI). In particular, we constrain the primordial non-Gaussianity (PNG) parameter f NL loc via the large-scale scale-dependent bias in the power spectrum using 1,631,716 LRGs (0.6 < z < 1.1) and 1,189,129 QSOs (0.8 < z < 3.1). This new measurement takes advantage of the enormous statistical power at large scales of DESI DR1 data, surpassing the latest data release (DR16) of the extended Baryon Oscillation Spectroscopic Survey (eBOSS). For the first time in this kind of analysis, we use a blinding procedure to mitigate the risk of confirmation bias in our results. We improve the model of the radial integral constraint proposing an innovative technique allowing the correction through the window matrix convolution. We also carefully test the mitigation of the dependence of the target selection on the photometry qualities by incorporating an angular integral constraint contribution to the window function, and validate our methodology with the blinded data. Finally, combining the two samples, we measure f NL loc = -3.6 -9.1 +9.0 at 68% confidence, where we assume the universality relation for the LRG sample and a recent merger model for the QSO sample about the response of bias to primordial non-Gaussianity. Adopting the universality relation for the PNG bias in the QSO analysis leads to f NL loc = 3.5 -7.4 +10.7 at 68% confidence. Due to restricted selection in the LRG sample, the inclusion of the LRGs allows for 10% improvement. This measurement is the most precise determination of primordial non-Gaussianity using large-scale structure to date, surpassing the latest result from eBOSS by a factor of 2.3.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

Quantum renormalizations in anisotropic multisublattice magnets and the modification of magnetic susceptibility under irradiation

The dispersion equation of a strongly anisotropic one-dimensional magnet catena-[Fe{sup II}(ClO{sub 4}){sub 2}(Fe{sup III}(bpca){sub 2})]ClO{sub 4} containing alternating high-spin (HS) (S = 2) and low-spin (LS) (S = 1/2) iron ions is obtained by the diagram technique for Hubbard operators. The analysis of this equation yields six branches in the excitation spectrum of this magnet. It is important that the crystal field for ions with spin S = 2 is described by the Hamiltonian of single-ion easy-plane anisotropy, whose orientation is changed by 90° when passing from one HS iron ion to another. The U(N) transformation technique in the atomic representation is applied to diagonalize a single-ion Hamiltonian with a large number of levels. It is shown that the modulation of the orientation of easy magnetization planes leads to a model of a ferrimagnet with easy-axis anisotropy and to the formation of energy spectrum with a large gap. For HS iron ions, a decrease in the mean value of the spin projection due to quantum fluctuations is calculated. The analysis of the specific features of the spectrum of elementary excitations allows one to establish a correspondence to a generalized Ising model for which the magnetic susceptibility is calculated in a wide range of temperatures by the transfer-matrix method. The introduction of a statistical ensemble that takes into account the presence of chains of different lengths and the presence of iron ions with different spins allows one to describe the experimentally observed modification of the magnetic susceptibility of the magnet under optical irradiation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2015

Preserving Lagrangian Structure in Nonlinear Model Reduction with Application to Structural Dynamics

Our work proposes a model-reduction methodology that preserves Lagrangian structure and achieves computational efficiency in the presence of high-order nonlinearities and arbitrary parameter dependence. As such, the resulting reduced-order model retains key properties such as energy conservation and symplectic time-evolution maps. We focus on parameterized simple mechanical systems subjected to Rayleigh damping and external forces, and consider an application to nonlinear structural dynamics. To preserve structure, the method first approximates the system's “Lagrangian ingredients''---the Riemannian metric, the potential-energy function, the dissipation function, and the external force---and subsequently derives reduced-order equations of motion by applying the (forced) Euler--Lagrange equation with these quantities. Moreover, from the algebraic perspective, key contributions include two efficient techniques for approximating parameterized reduced matrices while preserving symmetry and positive definiteness: matrix gappy proper orthogonal decomposition and reduced-basis sparsification. Our results for a parameterized truss-structure problem demonstrate the practical importance of preserving Lagrangian structure and illustrate the proposed method's merits: it reduces computation time while maintaining high accuracy and stability, in contrast to existing nonlinear model-reduction techniques that do not preserve structure.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

Plackett-Burman experimental design to facilitate syntactic foam development

The use of an eight-experiment Plackett–Burman method can assess six experimental variables and eight responses in a polysiloxane-glass microsphere syntactic foam. The approach aims to decrease the time required to develop a tunable polymer composite by identifying a reduced set of variables and responses suitable for future predictive modeling. The statistical design assesses the main effects of mixing process parameters, polymer matrix composition, microsphere density and volume loading, and the blending of two grades of microspheres, using a dummy factor in statistical calculations. Responses cover rheological, physical, thermal, and mechanical properties. The cure accelerator content of the polymer matrix and the volume loading of the microspheres have the largest effects on foam properties. These factors are the most suitable for controlling the gel point of the curing foam, and the density of the cured foam. The mixing parameters introduce widespread variability and therefore should be fixed at effective levels during follow-up testing. Some responses may require greater contrast in microsphere-related factors. As a result, compared to other possible statistical approaches, the run economy of the Plackett–Burman method makes it a valuable tool for rapidly characterizing new foams.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Structure analysis reveals the flexibility of the ADAMTS-5 active site

A ((1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl) succinamide derivative (here referred to as Compound 12) shows significant activity toward many matrix metalloproteinases (MMPs), including MMP-2, MMP-8, MMP-9, and MMP-13. Modeling studies had predicted that this compound would not bind to ADAMTS-5 (a disintegrin and metalloproteinase with thrombospondin motifs-5) due to its shallow S1' pocket. However, inhibition analysis revealed it to be a nanomolar inhibitor of both ADAMTS-4 and -5. The observed inconsistency was explained by analysis of crystallographic structures, which showed that Compound 12 in complex with the catalytic domain of ADAMTS-5 (cataTS5) exhibits an unusual conformation in the S1' pocket of the protein. This first demonstration that cataTS5 can undergo an induced conformational change in its active site pocket by a molecule like Compound 12 should enable the design of new aggrecanase inhibitors with better potency and selectivity profiles.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2015

Crystal structure representations for machine learning models of formation energies

Here we introduce and evaluate a set of feature vector representations of crystal structures for machine learning (ML) models of formation energies of solids. ML models of atomization energies of organic molecules have been successful using a Coulomb matrix representation of the molecule. We consider three ways to generalize such representations to periodic systems: (i) a matrix where each element is related to the Ewald sum of the electrostatic interaction between two different atoms in the unit cell repeated over the lattice; (ii) an extended Coulomb-like matrix that takes into account a number of neighboring unit cells; and (iii) an ansatz that mimics the periodicity and the basic features of the elements in the Ewald sum matrix using a sine function of the crystal coordinates of the atoms. The representations are compared for a Laplacian kernel with Manhattan norm, trained to reproduce formation energies using a dataset of 3938 crystal structures obtained from the Materials Project. For training sets consisting of 3000 crystals, the generalization error in predicting formation energies of new structures corresponds to (i) 0.49, (ii) 0.64, and (iii) urn:x-wiley:00207608:media:qua24917:qua24917-math-0001 for the respective representations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Majorana phases beyond neutrinoless double beta decay

The ν M SM is defined as the SM extended to include dimension-5 operators. In this model neutrino masses violate lepton number, and two parameters of the lepton mixing matrix, the Majorana phases, are yet to be constrained. One combination of these phases and the neutrino masses, often denoted by m ee , is probed by neutrinoless double beta decays (0νββ). We explore what information may be obtained beyond 0νββ, and how it depends on the lightest neutrino mass. We point out that with current central values of the mixing parameters, ΔL e = 2 and ΔL e = ΔL μ = 1 (or ΔL e = 2 and ΔL μ = 2) processes cannot simultaneously vanish, providing a no-lose theorem, in principle, for excluding the ν M SM, even in the case of normal mass ordering.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2019

Three-dimensional nonlocal anisotropic elasticity: a generalized continuum theory of Ångström-mechanics

In this paper, based on Eringen’s theory of nonlocal anisotropic elasticity, the three-dimensional nonlocal anisotropic elasticity of generalized Helmholtz type is developed. The derivation of a new three-dimensional nonlocal anisotropic kernel, which is the Green function of the three-dimensional anisotropic Helmholtz equation, enables to capture anisotropic length scale effects by means of a length scale tensor, which is a symmetric tensor of rank two. The derived nonlocal kernel function possesses up to six internal characteristic lengths on the Ångström-scale. The presented theory of nonlocal elasticity possesses the appropriate property to be a generalized continuum theory of Ångström-mechanics, since the range of its validity and applicability is up to the Ångström-scale. The connection between the theory of nonlocal anisotropic elasticity and lattice theory is established. The tensor function of nonlocal elastic moduli as well as the nonlocal kernel function is given in terms of the Hessian matrix in the lattice approach. In the framework of the considered theory, the modeling of dislocations in anisotropic materials taking into consideration anisotropic dislocation core effects is presented. Important dislocation key formulas, namely the anisotropic Peach–Koehler stress formula, the Peach–Koehler force and the anisotropic Blin’s formula, are derived. A major tool used in deriving the expression of anisotropic Blin’s formula is Kirchner’s so-called FF-tensor, which is here generalized toward nonlocal anisotropic elasticity. The main feature and advantage of the derived fields, compared with the corresponding ones in classical anisotropic elasticity, is that they are free of singularities. Numerical applications to straight dislocations in bcc Fe are given, revealing the ability and advantage of the considered theory to describe adequately nonsingular anisotropic stress and self-energy fields capturing the effects of anisotropy on the Ångström-scale.

42 ENGINEERING↗

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