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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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Nanocomposite structure of two-line ferrihydrite powder from total scattering

Ferrihydrite is one of the most important iron-containing minerals on Earth. Yet determination of its atomic-scale structure has been frustrated by its intrinsically poor crystallinity. The key difficulty is that physically-different models can appear consistent with the same experimental data. Using X-ray total scattering and a nancomposite reverse Monte Carlo approach, we evaluate the two principal contending models—one a multi-phase system without tetrahedral iron(III), and the other a single phase with tetrahedral iron(III). Our methodology is unique in considering explicitly the complex nanocomposite structure the material adopts: namely, crystalline domains embedded in a poorly-ordered matrix. The multi-phase model requires unphysical structural rearrangements to fit the data, whereas the single-phase model accounts for the data straightforwardly. Hence the latter provides the more accurate description of the short- and intermediate-range order of ferrihydrite. We discuss how this approach might allow experiment-driven (in)validation of complex models for important nanostructured phases beyond ferrihydrite.

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

RE-INTEGRATE EMT Simulation Software: Graph Convolutional Network for Sparse Matrix Pattern Detection

The increasing complexity of power networks, driven by proliferation of inverters, presents analytical challenges that simplified models often fail to capture, necessitating Electromagnetic Transient (EMT) simulations. EMT models are represented as discretized differential-algebraic equations (DAEs), forming a linear system Ax = b that is computationally intensive to solve. Due to inherent sparsity of adjacency matrix A, distinct patterns emerge that, when accurately identified, enable efficient solver selection to minimize computation time. However, identifying ideal pattern is complicated by numerous reordering algorithms and limited structural insights. To address this, we introduce a Graph Convolutional Network (GCN) model for classifying sparse matrix patterns common in power system analysis. The model, achieving 96% test accuracy, is validated using PV plant models of 125 MW capacities connected to New England 39-bus transmission system (TS), and further scaled to a 4,992-bus network with 384 PV plants, yielding 191, 616 × 191, 616 sized A matrix. For all cases, the GCN model accurately identifies the matrix’s intrinsic sparse pattern, demonstrating its potential to enhance solver performance in EMT analysis.

Hossain, Md Rifat [Florida International Universit↗
DOE OSTI2019

Evolution of Microstructure and Creep Behavior in an Fe-Ni-Cr-Nb-C Alloy during Service in Hydrocarbon Cracker Tubes

Heat resistant, cast austenitic Fe-Ni-Cr-Nb-C alloy tubes are used by the petrochemical industry to transport hydrocarbons at temperatures between 850 and 1050 °C. Exposure to carbon from the process stream and nitrogen from the air causes severe carburization and nitridation in the tube walls, which influences creep resistance and degrades their ductility. A better understanding of these processes would enable their service life to be extended. To this end, we report the results of an experimental and computational study of the changes in microstructure and creep behavior in a representative alloy during service. The microstructure of the fresh material is compared to that of 8- and 10-year-old tubes. The results confirm the presence of M{sub 23}C{sub 6}, M{sub 7}C{sub 3}, and M{sub 2}(CN) phases reported in prior studies, and also reveal the nucleation and growth of the carbo-nitride phase M{sub 6}(CN). We show that the spatial variations of carbide and nitride particle volume fractions in aged tubes can be predicted by a simple reaction–diffusion equation. In addition, the uniaxial compressive creep response of the fresh and aged tubes was obtained as functions of temperature and strain rate. The materials deform by power-law creep, with strain rate versus stress relation as ε-dot =Aσ{sup n}. Aging reduces the stress exponent from n = 8 in fresh tubes to n = 5 in aged tubes, and also reduces the pre-exponential coefficient A. Tests on model alloys with composition identical to that of the matrix combined with finite element simulations of creep in model microstructures reveal that Cr depletion is responsible for the change in stress exponent, while the change in A is caused by the increase in particle volume fraction. By combining the microstructure-scale simulations of creep with the predictions of the reaction–diffusion model of microstructure evolution, the creep behavior of tubes left in service beyond 10 years is estimated.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Exact results for models of multichannel quantum nonadiabatic transitions

We consider nonadiabatic transitions in explicitly time-dependent systems with Hamiltonians of the form Hˆ(t)=Aˆ+Bˆt+Cˆ/t, where t is time and Aˆ,Bˆ,Cˆ are Hermitian N × N matrices. We show that in any model of this type, scattering matrix elements satisfy nontrivial exact constraints that follow from the absence of the Stokes phenomenon for solutions with specific conditions at t→–∞. This allows one to continue such solutions analytically to t→+∞, and connect their asymptotic behavior at t→–∞ and t→+∞. This property becomes particularly useful when a model shows additional discrete symmetries. Specifically, we derive a number of simple exact constraints and explicit expressions for scattering probabilities in such systems.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2013

On estimating cosmology-dependent covariance matrices

We describe a statistical model to estimate the covariance matrix of matter tracer two-point correlation functions with cosmological simulations. Assuming a fixed number of cosmological simulation runs, we describe how to build a 'statistical emulator' of the two-point function covariance over a specified range of input cosmological parameters. Because the simulation runs with different cosmological models help to constrain the form of the covariance, we predict that the cosmology-dependent covariance may be estimated with a comparable number of simulations as would be needed to estimate the covariance for fixed cosmology. Our framework is a necessary first step in planning a simulations campaign for analyzing the next generation of cosmological surveys.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2024

Significance of Low‐Velocity Zones on Solute Retention in Rough Fractures

Natural fractures are characterized by high internal heterogeneity. This internal variability is the cause of flow channeling, which in turn leads to contaminant transport taking place primarily along the high-velocity channels. Mass exchange between the high-velocity channels and the low-velocity zones has the potential to enhance contaminant retention, due to solute diffusion into the low-velocity zones and subsequent exposure to additional surface area for diffusion into the bordering rock matrix. Here, we derive a random walk particle tracking method for heterogeneous fractures, which includes an additional term to account for the aperture gradient. The method takes into account advection, diffusion in the fracture and matrix diffusion. The developed numerical framework is applied to assess the effect of low-velocity zones in rough self-affine fractures. The results show that diffusion into low-velocity zones has a visible but modest impact on contaminant retention. The magnitude of this impact does not change considerably, regardless of whether diffusion into the rock matrix is considered in the model, and increases for a decreasing average Péclet number of the fracture.

58 GEOSCIENCES↗
DOE OSTI2021

Phase diagram of the anisotropic triangular lattice Hubbard model

In a recent study [Phys. Rev. X 10, 021042 (2020)], we showed using large-scale density matrix renormalization group (DMRG) simulations on infinite cylinders that the triangular lattice Hubbard model has a chiral spin liquid phase. In this work, we introduce hopping anisotropy in the model, making one of the three distinct bonds on the lattice stronger or weaker compared with the other two. We implement the anisotropy in two inequivalent ways, one which respects the mirror symmetry of the cylinder and one which breaks this symmetry. In the full range of anisotropy, from the square lattice to weakly coupled one-dimensional chains, we find a variety of phases. Near the isotropic limit we find the three phases identified in our previous work: metal, chiral spin liquid, and 120$^\circ$ spiral order; we note that a recent paper suggests the apparently metallic phase may actually be a Luther-Emery liquid, which would also be in agreement with our results. Furthermore, when one bond is weakened by a relatively small amount, the ground state quickly becomes the square lattice N\'{e}el order. When one bond is strengthened, the story is much less clear, with the phases that we find depending on the orientation of the anisotropy and on the cylinder circumference. While our work is to our knowledge the first DMRG study of the anisotropic triangular lattice Hubbard model, the overall phase diagram we find is broadly consistent with that found previously using other methods, such as variational Monte Carlo and dynamical mean field theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2013

GPU-optimized Code for Long-term Simulations of Beam-beam Effects in Colliders

We report on the development of the new code for long-term simulation of beam-beam effects in particle colliders. The underlying physical model relies on a matrix-based arbitrary-order symplectic particle tracking for beam transport and the Bassetti-Erskine approximation for beam-beam interaction. The computations are accelerated through a parallel implementation on a hybrid GPU/CPU platform. With the new code, a previously computationally prohibitive long-term simulations become tractable. We use the new code to model the proposed medium-energy electron-ion collider (MEIC) at Jefferson Lab.

43 PARTICLE ACCELERATORS↗
DOE OSTI2015

Interfacial reaction in SiC{sub f}/Ti-6Al-4V composite by using transmission electron microscopy

The interfacial reactions of continuous SiC fiber reinforced Ti-6Al-4V matrix composite (SiC{sub f}/Ti-6Al-4V composite) and continuous SiC fiber coated by C reinforced Ti-6Al-4V matrix composite (SiC{sub f}/C/Ti-6Al-4V composite) were investigated by using micro-beam electron diffraction (MBED) and energy disperse spectroscopy (EDS) on transmission electron microscopy (TEM). The sequence of the interfacial reactions in the as-processed and exposed at 900°C for 50h SiC{sub f}/Ti-6Al-4V composites can be described as SiC||TiC||Ti{sub 5}Si{sub 3} + TiC||Ti-6Al-4V and SiC||TiC||Ti{sub 5}Si{sub 3}||TiC||Ti{sub 5}Si{sub 3}||TiC||Ti{sub 5}Si{sub 3}||Ti-6Al-4V, respectively. Additionally, both in as-processed and exposed composites, Ti{sub 3}SiC{sub 2} and Ti{sub 3}Si are absent at the interfaces. For the SiC{sub f}/C/Ti-6Al-4V composite exposed at 900 °C for 50 h, the sequence of the interfacial reaction can be described as SiC||C||TiC{sub F}||TiC{sub C}||Ti-6Al-4V before C coating is completely consumed by interfacial reaction. When interfacial reaction consumes C coating completely, the sequence of the interfacial reaction can be described as SiC||TiC||Ti{sub 5}Si{sub 3}||TiC||Ti-6Al-4V. Furthermore, in SiC{sub f}/C/Ti-6Al-4V composite, C coating can absolutely prevent Si diffusion from SiC fiber to matrix. Basing on these results, the model of formation process of the interfacial reaction products in the composites was proposed. - Highlights: • We obtained the sequence of the interfacial reactions in the as-processed and exposed at 900 °C for 50 h SiC{sub f}/Ti-6Al-4 V composites as well as in the SiC{sub f}/C/Ti-6Al-4 V composite exposed at 900 °C for 50 h. • We verified that both in as-processed and exposed SiC{sub f}/Ti-6Al-4 V composites, Ti{sub 3}SiC{sub 2} and Ti{sub 3}Si are absent at the interfaces. • Carbon coating can absolutely prevent silicon diffusion from SiC fiber to matrix. • Basing on these results, the model of formation process of the interfacial reaction products in the composites was proposed.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Bayesian Optimization Framework for Imperfect Data or Models

Conventional Bayesian optimization methods implicitly assume that the data and model being optimized are “perfect.” This assumption leads to inaccurate posterior probability distribution functions (PDFs) when applied to “imperfect” data or models. The new Bayesian optimization framework presented in this report provides a way to parameterize the effect of imperfections usually encountered in a prior PDF of generalized data or a model on the posterior PDF. The effects of imperfections are parameterized by a set of constraints imposed on the posterior expectation values of deviations between the data and the model and on their covariance matrix elements. A particular set of values for these constraints conveys an evaluator’s best estimate of the effect of imperfections on the corresponding posterior expectation values. When a prior PDF of generalized data is assumed to be normal, an expression for a posterior PDF satisfying an arbitrary set of constraints is derived analytically for linear models. An analogous iterative algorithm is given for nonlinear models. The corresponding posterior PDF should be used to estimate any posterior expectation values in the presence of imperfections parameterized by that set of constraints. A posterior PDF of a conventional Bayesian optimization method is recovered analytically when all evaluator-specified constraints are set to zero (i.e., in the absence of any imperfections). The analytical expressions derived in this report for normal PDFs and linear models were verified numerically by a Metropolis–Hastings Monte Carlo method. The methods presented herein could be applied to any kind of data or models, including differential cross-section data or integral benchmark experiments.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

GPU-Accelerated Long-Term Simulations of Beam-Beam Effects in Colliders

We present an update on the development of the new code for long-term simulation of beam-beameffects in particle colliders. The underlying physical model relies on a matrix-based arbitrary-order particle tracking (including a symplectic option) for beam transport and the generalized Bassetti-Erskine approximation for beam-beam interaction. The computations are accelerated through a parallel implementation on a hybrid GPU/CPU platform. With the new code, previously computationally prohibitive longterm simulations become tractable. The new code will be used to model the proposed Medium-energy Electron-Ion Collider (MEIC) at Jefferson Lab.

Terzic, B.↗
DOE OSTI2022

Role of climate goals and clean-air policies on reducing future air pollution deaths in China: a modelling study

Over 3 million people still die every year from diseases caused by exposure to outdoor PM 2.5 air pollution, and more than a quarter of these premature deaths occur in China. In addition to clean air policies that target pollution emissions, climate policies aimed at reducing fossil-fuel CO 2 emissions (e.g., to avoid 1.5°C of warming) may also dramatically improve air quality and public health. Yet there has been no comprehensive accounting of public health outcomes under different energy pathways and local clean air management decisions in China. In particular, further research is needed to understand the relationships among climate and clean air polices and future health burdens in China, where an aging population will further exacerbate the impacts of air pollution. Using a China-focused integrated assessment model (GCAM-China) and a dynamic emission projection model (DPEC), we project future Chinese air quality in scenarios spanning a range of global climate targets (i.e. 1.5°0C, 2°C, NDC, unambitious, baseline, and 4.5°C) as well as national clean air actions (i.e. 2015-pollution, current-pollution, and ambitious-pollution). We then evaluate the health impacts of PM2·5 air pollution of scenario matrix using the chemical transport model WRF-CMAQ and the latest epidemiological concentration–response (C-R) functions (i.e. GBD2019). We find that, without ambitious climate mitigation (e.g., under current NDC pledges), Chinese deaths related the PM2.5 air pollution do not substantially decrease—and often grow—by mid-century, regardless of clean air policies and air quality improvements. For example, in scenarios that track China’s current NDC pledge and deploy best-available pollution control technologies, PM 2.5 -related deaths in China decrease slightly by 2030 (to 1.2 million per year) but no further by mid-century (Ambitious-pollution-NDC-goals; 1.2 million deaths in 2050) despite substantial and continuous improvements in population-weighted air quality (27.2 to 16.0 µg/m 3 from 2030 to 2050). The contrary trends of improving air quality and increasing PM 2·5 -related deaths in many of our scenarios reveals the extent to which extra efforts are needed to compensate for the established fact of increasing age of China’s population in future. Substantial decreases in China’s PM 2.5 -related deaths and age-standardized death rates (e.g., decreasing by 0.3–0.5 million deaths and 10.2–14.2 per 100,000 population age-standardized death rates per year) thus require the sort of large-scale transition in energy sources entailed by scenarios that meet international climate goals to avoid 1.5°C and 2°C of warming (Ambitious-pollution-2°C- and 1.5°C-goals).

58 GEOSCIENCES↗
DOE OSTI2025

Scattering neutrinos, spin models, and permutations

We consider a class of Heisenberg all-to-all coupled spin models inspired by neutrino interactions in a supernova with N degrees of freedom. These models are characterized by a coupling matrix that is relatively simple in the sense that there are only a few, relative to N , nontrivial eigenvalues, in distinction to the classic Heisenberg spin-glass models, leading to distinct behavior in both the high-temperature and low-temperature regimes. When the momenta of the neutrinos are uniform and random in directions, we can calculate the large- N partition function for the quantum Heisenberg model. In particular, the high-temperature partition function predicts a non-Gaussian density of states, providing interesting counterexamples showing the limits of general theorems on the density of states for quantum spin models. We can repeat the same argument for classical Heisenberg models, also known as rotor models, and we find the high-temperature expansion is completely controlled by the eigenvalues of the coupling matrix, and again predicts non-Gaussian behavior for the density of states as long as the number of eigenvalues does not scale linearly with N . Indeed, we derive the amusing fact that these partition functions are essentially the generating function for counting permutations in the high-temperature regime. Finally, for the case relevant to neutrinos in a supernova, we identify the low-temperature phase as a unique state with the direction of the momenta of the neutrino dictating its coherent state in flavor-space, a state we dub the “flavor-momentum-locked” state. Published by the American Physical Society 2025

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Electroweak box diagrams on the lattice for pion and neutron decay

CKM matrix is unitary by construction in the standard model(SM). The recent analyses on the first row of CKM matrix show ≈3σ tension with unitarity. Nonperturbative calculations of the radiative corrections can reduce the theory uncertainty in CKM matrix elements. Here we compute the electroweak box contribution to the pion and kaon β decays using seven Nf = 2 + 1 + 1 HISQ-Clover lattice with various pion mass and lattice spacing. The continuum and chiral limit is taken using the leading dependence on M π and a, where M π extrapolation is taken to the physical pion mass and SU(3) symmetric mass for pion and kaon box contribution, respectively. Our results are $\square^{VA}_{γW}|_{π}$ = 2.820(28) × 10 –3 and $\square^{VA}_{γW}|_{K}$ = 2.384(17) × 10 –3 .

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2016

Revisiting stochastic variability of AGNs with structure functions

Discrepancies between reported structure function (SF) slopes and their overall flatness as compared to the expectations from the damped random walk (DRW) model, which generally well describes the variability of active galactic nuclei (AGNs), have triggered us to study this problem in detail. We review common AGN variability observables and identify their most common problems. Equipped with this knowledge, we study ∼9000 r-band AGN light curves from Stripe 82 of the Sloan Digital Sky Survey, using SFs described by stochastic processes with the power exponential covariance matrix of the signal. We model the “subensemble” SFs in the redshift–absolute magnitude bins with the full SF equation (including the turnover and the noise part) and a single power law (SPL; in the “red noise regime” after subtracting the noise term). The distribution of full-equation SF (SPL) slopes peaks at γ=0.55±0.08 (0.52 ± 0.06) and is consistent with the DRW model. There is a hint of a weak correlation of γ with the luminosity and a lack of correlation with the black hole mass. The typical decorrelation timescale in the optical is τ=0.97±0.46 year. The SF amplitude at one year obtained from the SPL fitting is SF{sub 0}=0.22±0.06 mag and is overestimated because the SF is already at the turnover part, so the true value is SF{sub 0}=0.20±0.06 mag. The asymptotic variability is SF{sub ∞}=0.25±0.06 mag. It is strongly anticorrelated with both the luminosity and the Eddington ratio and is correlated with the black hole mass. The reliability of these results is fortified with Monte Carlo simulations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Statistical Hauser-Feshbach theory with width-fluctuation correction including direct reaction channels for neutron-induced reactions at low energies

Here, a model to calculate particle-induced reaction cross sections with statistical Hauser-Feshbach theory including direct reactions is given. The energy average of the scattering matrix from the coupled-channels optical model is diagonalized by the transformation proposed by Engelbrecht and Weidenmüller [C. A. Engelbrecht and H. A. Weidenmüller, Phys. Rev. C 8, 859 (1973)]. The ensemble average of S -matrix elements in the diagonalized channel space is approximated by a model of Moldauer [P. A. Moldauer, Phys. Rev. C 12, 744 (1975)] using the newly parametrized channel degree-of-freedom ν a to better describe the Gaussian orthogonal ensemble (GOE) reference calculations. The Moldauer approximation is confirmed by a Monte Carlo study using a randomly generated S matrix, as well as the GOE threefold integration formula. Lastly, the method proposed is applied to the 238U(n,n') cross-section calculation in the fast-energy range, showing an enhancement in the inelastic scattering cross sections.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2018

Use of Mesoscopic Host Matrix to Induce Ferrimagnetism in Antiferromagnetic Spinel Oxide [Use of Mesoscopic Host Matrix for Ferrimagnetism in Antiferromagnetic Spinel Oxide]

Despite the advances in the methods for fabricating nanoscale materials, critical issues remain, such as the difficulties encountered in anchoring, and the deterioration in their stability after integration with other components. These issues need to be addressed to further increase the scope of their applicability. In this study, using epitaxial mesoscopic host matrices, materials are spatially confined at the nanoscale, and are supported, anchored, and stabilized. They also exhibit properties distinct from the bulk counterparts proving their high quality nanoscale nature. ZnFe 2 O 4 and SrTiO 3 are used as the model confined material and host matrix, respectively. The ZnFe 2 O 4 phases are spatially confined by the SrTiO 3 mesoscopic matrix and have strongly enhanced ferrimagnetic properties as compared to bulk and plain thin films of ZnFe 2 O 4 , with a Curie temperature of ≈500 K. The results of a series of control experiments and characterization measurements indicate that cationic inversion, which originates from the high interface–to–volume ratio of the ZnFe 2 O 4 phase in the ZnFe 2 O 4 –SrTiO 3 nanocomposite film, is responsible for the magnetization enhancement. An exchange bias is observed, owing to the coexistence of ferrimagnetic and antiferromagnetic regions in the confined ZnFe 2 O 4 phase. In conclusion, the magnetic properties are dependent on the ZnFe 2 O 4 crystallite size, which can be controlled by the growth conditions.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Dependence of Heat Removal Rate of Pebble-Based Rods on Inter-Pebble Matrix Fill Fraction

Carbon pebble rods are a promising candidate for use in high heat flux regions of magnetic fusion energy reactor walls. Under high (10 – 50 MW/m 2 ) heat loads, carbon pebble rods release hot pebbles from the exposed surface, carrying away heat as the pebble rod surface recedes. In this work, we show that the surface recession rate during heating can be adjusted by changing the mechanical strength of the extruded rods, modifying the heat removal rate; this is accomplished here by varying the fill fraction of the inter-pebble matrix. A three-dimensional finite element model is presented that captures many experimental observations, including the sphere temperature and the surface recession rate. The model predicts that pebble release is caused by thermally driven crack propagation through the matrix and that the matrix strength against breaking is the single most important material parameter setting the pebble release rate; this prediction is supported by experimental results.

36 MATERIALS SCIENCE↗