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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 127 records · Page 7
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Piecewise interaction picture density matrix quantum Monte Carlo

The density matrix quantum Monte Carlo (DMQMC) set of methods stochastically samples the exact N-body density matrix for interacting electrons at finite temperature. We introduce a simple modification to the interaction picture DMQMC (IP-DMQMC) method that overcomes the limitation of only sampling one inverse temperature point at a time, instead allowing for the sampling of a temperature range within a single calculation, thereby reducing the computational cost. At the target inverse temperature, instead of ending the simulation, we incorporate a change of picture away from the interaction picture. The resulting equations of motion have piecewise functions and use the interaction picture in the first phase of a simulation, followed by the application of the Bloch equation once the target inverse temperature is reached. We find that the performance of this method is similar to or better than the DMQMC and IP-DMQMC algorithms in a variety of molecular test systems.

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

Phase-inversion polymer composite material, fabricating methods and applications of same

A composite film usable as a separator of an electrochemical device includes hBN nanosheets and at least one polymer. The hBN nanosheets are uniformly dispersed within a matrix of said least one polymer to achieve a highly porous microstructure. Said at least one polymer comprises one or more electrically insulating and electrochemically inert polymers.

Hersam, Mark C.↗
DOE OSTI2023

Absolute electron density fluctuation reconstruction for two-dimensional hydrogen beam emission spectroscopy

Scrape-off layer (SOL) and edge plasma turbulence significantly contribute to the radial particle and heat transport, lowering the plasma confinement and increasing the heat load on the plasma facing components. SOL turbulence is predominantly intermittent, which manifests in the occurrence of isolated density filaments or blobs. Filaments propagate radially outward toward plasma facing components, limiting their lifetime by erosion and sputtering. To characterize this phenomenon in detail, few diagnostic techniques are available. Beam emission spectroscopy is a diagnostic capable of measuring plasma turbulence in both SOL and edge plasmas. Due to the finite lifetime of the excitation states during the beam–plasma interaction and the misalignment between the optics and the magnetic field, spatial smearing is introduced in the measurement. In this paper, a novel method is introduced to overcome this hindering effect by inverting the fluctuation response matrix on an optimally smoothed signal. We show that this method is fast and provides significantly more accurate absolute density fluctuation reconstruction than the direct inversion technique. Here, the presented method is usable for all types of beam emission diagnostics where the spatial resolution is higher than the combined smearing of the atomic physics and the observation.

47 OTHER INSTRUMENTATION↗
DOE OSTI2020

Phase Inversion in a Two-phase, BCC+B2, Refractory High Entropy Alloy

A phenomenon of "phase inversion", presumably the first ever experimental evidence in metallic alloys, is shown in a refractory high entropy alloy (RHEA), Al0.5NbTa0.8Ti1.5V0.2Zr. Phase inversion in crystalline solid systems is driven by the differences in elastic modulus of the two phases. Quenching from a high-temperature single phase field, the RHEA exhibits a co-continuous mixture of a disordered BCC and an ordered B2 phase, that upon isothermal annealing at 600°C develops via spinodal decomposition into a continuous B2 matrix with discrete cuboidal BCC precipitates aligned along the <001> directions. Longer term annealing at 600°C results in the development of necking constrictions along the B2 channels, eventually pinching-off these channels and making the BCC phase continuous with discrete B2 precipitates. This inversion the process can be related to the simultaneous operation of two processes:(i) spheroidization of the initially discrete cuboidal BCC precipitates driven by a reduction in the total interface energy and (ii) an increase in the stiffness of the B2 phase, relative to the BCC phase, due to chemical composition changes during annealing, forcing the B2 regions to become discrete driven by the reduction in the total elastic strain energy.

Soni, Vishal↗
DOE OSTI2021

Universal dwell time optimization for deterministic optics fabrication

Computer-Controlled Optical Surfacing (CCOS) has been greatly developed and widely used for precision optical fabrication in the past three decades. It relies on robust dwell time solutions to determine how long the polishing tools must dwell at certain points over the surfaces to achieve the expected forms. However, as dwell time calculations are modeled as ill-posed deconvolution, it is always non-trivial to reach a reliable solution that 1) is non-negative, since CCOS systems are not capable of adding materials, 2) minimizes the residual in the clear aperture 3) minimizes the total dwell time to guarantee the stability and efficiency of CCOS processes, 4) can be flexibly adapted to different tool paths, 5) the parameter tuning of the algorithm is simple, and 6) the computational cost is reasonable. In this study, we propose a novel Universal Dwell time Optimization (UDO) model that universally satisfies these criteria. First, the matrix-based discretization of the convolutional polishing model is employed so that dwell time can be flexibly calculated for arbitrary dwell points. Second, UDO simplifies the inverse deconvolution as a forward scalar optimization for the first time, which drastically increases the solution stability and the computational efficiency. Finally, the dwell time solution is improved by a robust iterative refinement and a total dwell time reduction scheme. The superiority and general applicability of the proposed algorithm are verified on the simulations of different CCOS processes. A real application of UDO in improving a synchrotron X-ray mirror using Ion Beam Figuring (IBF) is then demonstrated. The simulation indicates that the estimated residual in the 92.3 mm × 15.7 mm CA can be reduced from 6.32 nm Root Mean Square (RMS) to 0.20 nm RMS in 3.37 min. After one IBF process, the measured residual in the CA converges to 0.19 nm RMS, which coincides with the simulation.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Inversion of dynamical Bragg intensities to complex structure factors by iterated projections. For Ultramic. 2020. ("Pico" Festschrift, May 2021)

We discuss a method for recovering complex structure factors from many simultaneously excited Bragg beam intensities is described. The method is applied to simulated transmission electron diffraction data over a wide range of crystal thickness and beam energies. The method is based on iterated projections between structure and scattering matrices, which are related by a matrix unitary transformation, exponential, which we invert. The algorithm removes multiple-scattering perturbations from diffraction data and might be extended to other fields, including X-ray and neutron diffraction and cryo-electron microscopy. Because coherent multiple scattering involves interference between Bragg beams, the method also solves the phase problem. Unlike dynamical inversion from electron microscope images or ptychography data, the method, which starts with Bragg beam intensities, provides complex structure factors unaffected by focusing errors or resolution limitations imposed by lenses. We provide inversions from simulated data with 441 simultaneously excited Bragg beams over a range of thickness and beam energy. We discuss the retrieval of chirality information from enantiomorphs, the efficient incorporation of symmetry information using the irreducible representation of the group of structure matrices, and the effect of HOLZ lines to provide three-dimensional information.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

α-cluster structure of 18 Ne

In this work, we investigate α-clustering in 18 Ne and compare it with what is known about clustering in the mirror nucleus 18 O. The excitation function for resonant elastic scattering of 14 O + α was measured in inverse kinematics using the TexAT active-target detector system, covering excitation energies from 8 to 17 MeV. The data were analyzed using a multi-channel R-matrix approach. Detailed spectroscopic information—including excitation energies, spin and parity assignments, and partial α and total widths—was extracted from the R-matrix analysis and compared with theoretical models and previously available data. Correspondence between levels in 18 O and 18 Ne is established. An extensive shell-model analysis of the 18 O– 18 Ne mirror pair shows very good agreement between theory and experiment, especially in the distribution of clustering strength. The comparison reveals that certain states, particularly at higher excitation energies, exhibit significantly stronger α-cluster character than predicted. This suggests that these states have a collective structure aligned with the corresponding α-reaction channel.

6 ≤ A ≤ 19↗
DOE OSTI2021

Distribution Grid Modeling Using Smart Meter Data

The knowledge of distribution grid models, including topologies and line impedances, is essential for grid monitoring, control and protection. However, such information is often unavailable, incomplete or outdated. The increasing deployment of smart meters (SMs) provides a unique opportunity to tackle this issue. This paper proposes a two-stage framework for distribution grid modeling using SM data. In the first stage, the network topology is identified by reconstructing a weighted Laplacian matrix of distribution networks. In the second stage, a least absolute deviations (LAD) regression model is developed for estimating line impedance of a single branch based on the nonlinear (inverse) power flow model, wherein a conductor library is leveraged to narrow down the solution space. The LAD regression model is originally a mixed-integer nonlinear program whose continuous relaxation is still non-convex. Furthermore, we specially address its convex relaxation and discuss the exactness. The modified regression model is then embedded within a bottom-up sweep algorithm to achieve the identification across the network in a branch-wise manner. Numerical results on the IEEE 13-bus, 37-bus and 69-bus test feeders validate the effectiveness of the proposed methods.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Machine-learning prediction for quasiparton distribution function matrix elements

There have been rapid developments in the direct calculation in lattice QCD (LQCD) of the Bjorken-x dependence of hadron structure through large-momentum effective theory (LaMET). LaMET overcomes the previous limitation of LQCD to moments (that is, integrals over Bjorken x) of hadron structure, allowing LQCD to directly provide the kinematic regions where the experimental values are least known. LaMET requires large-momentum hadron states to minimize its systematics and allow us to reach small- x reliably. This means that very fine lattice spacing to minimize lattice artifacts at order $(P_za)^n$ will become crucial for next-generation LaMET-like structure calculations. Furthermore, such calculations require operators with long Wilson-link displacements, especially in finer lattice units, increasing the communication costs relative to that of the propagator inversion. In this work, we explore whether machine-learning algorithms can make predictions of correlators to reduce the computational cost of these LQCD calculations. We consider two algorithms, gradient-boosting decision tree and linear models, applied to LaMET data, the matrix elements needed to determine the kaon and $η_s$ unpolarized parton distribution functions (PDFs), meson distribution amplitude (DA), and the nucleon gluon PDF. We find that both algorithms can reliably predict the target observables with different prediction accuracy and systematic errors. The predictions from smaller displacement z to larger ones work better than those for momentum p due to the higher correlation among the data.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Identifying Band Inversions in Topological Materials Using Diffusion Monte Carlo

Topological insulators are characterized by insulating bulk states and robust metallic surface states. Band inversion is a hallmark of topological insulators. At time-reversal invariant points in the Brillouin zone, spin–orbit coupling (SOC) induces a swapping of orbital character at the bulk band edges. Reliably detecting band inversion in solid-state systems with many-body methods would aid in identifying possible candidates for spintronics and quantum computing applications and improve our understanding of the physics behind topologically nontrivial systems. Density functional theory (DFT) methods are a well-established means of investigating these interesting materials due to their favorable balance of computational cost and accuracy but often struggle to accurately model the electron–electron correlations present in the many materials containing heavier elements. In this work, we develop a novel method to detect band inversion within continuum quantum Monte Carlo (QMC) methods that can accurately treat the electron correlation and spin–orbit coupling that are crucial to the physics of topological insulators. Our approach applies a momentum-space-resolved atomic population analysis throughout the first Brillouin zone utilizing the Löwdin method and the one-body reduced density matrix produced with diffusion Monte Carlo (DMC). We integrate this method into QMCPACK, an open source ab initio QMC package, so that these ground-state methods can be used to complement experimental studies and validate prior DFT work on predicting the band structures of correlated topological insulators. Here, we demonstrate this new technique on the topological insulator bismuth telluride, which displays band inversion between its Bi-p and Te-p states at the Γ-point. We show an increase in charge on the bismuth-p orbital and a decrease in charge on the tellurium-p orbital when comparing band structures with and without SOC. Additionally, we use our method to compare the degree of band inversion present in monolayer Bi 2 Te 3 , which has no interlayer van der Waals interactions, to that seen in the bilayer and bulk. The method presented here will enable future many-body studies of band inversion that can shed light on the delicate interplay between correlation and topology in correlated topological materials.

Band structure↗
DOE OSTI2021

Charge Trapping in Polymer Electrets with Highly Dilute Blended Arylamine Donors

The nature of and ability to control biasing across dielectrics is a key area of research for the design of more versatile organic field-effect transistors (OFETs). One important technique to achieve such control is the inclusion of donor or acceptor molecules in the dielectric to modulate charge trapping therein. Here in this work, we report the effects of the additive concentration on OFETs with two different arylamines blended in polystyrene (PS) dielectrics, N,N'-diphenyl-N,N'-di-p-tolylbenzene-1,4-diamine (MPDA) and 4-anilinotriphenylamine (PATPA), as well as a comparison between PATPA/PS blends and dielectrics where PATPA was chemically tethered to the PS matrix. Dielectrics included in OFETs were subject to charging, and their charging capacity and stability were extracted from the OFET threshold voltages. For both MPDA/PS and PATPA/PS, blends with additive mole fractions as low as χ = 3 × 10 –4 were sufficient to cause increases in the charge trapping relative to pure PS dielectrics. We observed a pronounced inverse relationship between the capacity and stability of blended systems at larger mole fractions (χ = 10 –2 ) where the interadditive molecule distances became comparable to their size (~1 nm). Differences between MPDA and PATPA behaviors were consistent with their different structures and sizes. Furthermore, we found a small effect on electronic trapping arising from the chemical tethering of PATPA to the PS matrix. This result was consistent with the changes made to the additive during the tethering process and small compared to the observed differences arising from the concentration. These results suggest that the average intermolecular separation is a key determinant of charge storage stability in blended dielectrics.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Properties of states near 𝐸 𝑥 = 6 MeV in 18 Ne through 17 F +𝑝 scattering

The rate of energy production in the hot-CNO cycle and breakout to the rapid-proton capture process in Type I X-ray bursts is strongly related to the 14 O⁡(𝛼,𝑝)⁢ 17 F reaction rate. The properties of states in 18 Ne near 𝐸 𝑥 = 6.1–6.3 MeV are important for understanding the 14 O⁡(𝛼,𝑝)⁢ 17 F reaction rate. In order to study 18 Ne resonances around this energy region, the RESOLUT radioactive-ion beam facility at Florida State University was used to perform 17 F⁡(𝑝,𝑝)⁢ 17 F elastic scattering on a polypropylene target under inverse kinematics. Scattered protons were detected in a silicon-strip detector array while recoiling 17 F ions were detected in coincidence in a gas ionization detector. An 𝑅-matrix analysis of measured cross sections was conducted along with a reanalysis of data from previous 17 F +𝑝 measurements. All the data analyzed are well described by a consistent set of parameters with a 1 − assignment for a state at 6.14(1) MeV. A second comparable solution is also found with a 3 − assignment for the 6.14(1) MeV state. There is no conclusive evidence supporting one of the two solutions over the other. The rates of the 14 O⁡(𝛼,p)⁢ 17 F reaction that are determined from the two solutions differ by up to an order of magnitude.

6 ≤ A ≤ 19↗
DOE OSTI2023

Isospin 0 and 2 two-pion scattering at physical pion mass using all-to-all propagators with periodic boundary conditions in lattice QCD

A study of two-pion scattering for the isospin channels, 𝐼 = 0 and 𝐼 = 2, using lattice QCD is presented. Möbius domain-wall fermions, on top of the Iwasaki-DSDR gauge action for gluons with periodic boundary conditions, are used for the lattice computations, which are carried out on two ensembles of gauge field configurations generated by the RBC and UKQCD Collaborations with physical masses, inverse lattice spacings of 1.023 and 1.378 GeV, and spatial extents of 𝐿 = 4.63 and 4.58 fm, respectively. The all-to-all propagator method is employed to compute a matrix of correlation functions of two-pion operators. The generalized eigenvalue problem (GEVP) is solved for a matrix of correlation functions to extract phase shifts with multiple states—two pions with a nonzero relative momentum, as well as two pions at rest. Our results for phase shifts for both the 𝐼 = 0 and 𝐼 = 2 channels are consistent with the Roy equation and chiral perturbation theory, though at this preliminary stage our errors for 𝐼 = 0 are large. An important outcome of this work is that we are successful in extracting two-pion excited states, which are useful for studying 𝐾 → 𝜋⁢𝜋 decay, on physical-mass ensembles using the GEVP.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2026

Gaussian processes for inferring parton distributions

The extraction of parton distribution functions (PDFs) from experimental or lattice QCD data is an ill-posed inverse problem, where regularization strongly impacts both systematic uncertainties and the reliability of the results. We study a framework based on Gaussian Process Regression (GPR) to reconstruct PDFs from lattice QCD matrix elements. Within a Bayesian framework, Gaussian processes serve as flexible priors that encode uncertainties, correlations, and constraints without imposing rigid functional forms. We investigate a wide range of kernel choices, mean functions, and hyperparameter treatments. We quantify information gained from the data using the Kullback-Leibler divergence. Synthetic data tests demonstrate the consistency and robustness of the method. Our study establishes GPR as a systematic and non-parametric approach to PDF reconstruction, offering controlled uncertainty estimates and reduced model bias in lattice QCD analyses.

hadronic spectroscopy↗
DOE OSTI2026

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 applications in specialized areas such as segmented inverse beta decay neutrino detectors, astronomy, machine learning, and more. 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.

Physics↗
DOE OSTI2022

The weathered bedrock vadose zone: A hidden control on water availability in the western United States (Final Technical Report)

This report summarizes the research completed during the project entitled "The weathered bedrock vadose zone: A hidden control on water availability in the western United States" (Award: DE-SC0018039). The report covers work completed between 9/15/17 and 9/14/20. The objective of the exploratory project work was to evaluate the overarching hypothesis that the subsurface underlying actively eroding landscapes is systematically structured as a result of a balance between weathering and erosion and that this structure leads to dynamic moisture storage within weathered rock. To accomplish project objectives, we characterized hillslope weathering profile structure and conducted subsurface moisture monitoring across four study sites with comparable bedrock types but differing erosion rate and hydroclimate: The Angelo Coast Range Reserve (ACRR), Sagehorn-Russell Ranch (SRR), Antelope Valley Ranch (AVR), and the LBNL Watershed Function Scientific Focus Area (SFA). New characterization and monitoring infrastructure at the AVR and SFA sites was established through this project and enables long-term monitoring of hydrologic and carbon fluxes at the sites for comparison with long-term monitoring in other sites. Deep drilling, downhole logging, and characterization of chemistry and porosity of rock recovered from drilling reveals two weathering fronts across the sites. A shallower front is marked by the extent of pervasive fracturing and oxidation of pyrite and organic carbon. A deeper weathering front is marked by the appearance of open fractures and discoloration. At the AVR site, multiple ridge tops of different hillslope length were investigated to establish the relationship between the weathering front and topography. Drilling reveals that the fraction of the hillslope relief that is weathered scales with hillslope length, consistent with the theoretical framework that guided the project relating groundwater drainage with landscape evolution. With the establishment of new boreholes, we have documented significant water storage in weathered bedrock using low-field borehole nuclear magnetic resonance (NMR) across all four sites. In the upper 4 m of bedrock, the average water contents at ACRR, AVR, SRR, and SFA are approximately 25%, 16%, 25%, 23% respectively. At the ACRR site, where long-term monitoring via neutron probe surveys and time-domain transmission sensors are available, we have demonstrated that NMR reliably records moisture content and importantly, moisture content dynamics in weathered bedrock. Across all sites, our NMR monitoring has also revealed that a considerable fraction of the water storage occurs in fractures or pores that are significantly larger than the fine-grained bedrock matrix of the parent rock. To identify the proportion of water storage occurring in fractures and large pores, we analyzed the NMR signal by evaluating both the sum of echoes and an inversion of the NMR signal for a distribution of T2 relaxation times. Both methods reveal that at least 20% of the water storage occurs in fractures and larger pores across all sites. To constrain the interpretation of the in-situ field-scale NMR measurements, we compare the NMR response in the field to independent pore-structure information obtained via helium pycnometry. Results support the inference that dynamic seasonal water storage is dominantly restricted to the fracture network, which can reach 7% of the total volume. This dynamic range in water content is comparable to that of some soils, underscoring the need to understand how this region of the Earth System is structured, and functions as a hydrologic reservoir.

58 GEOSCIENCES↗
DOE OSTI2025

Photoredox Catalysis with Spin Magnetic Field Effects: A Scheme for Chiral Resolution

Quantities that break both mirror symmetry and time-reversal symmetry, such as the orbital angular momentum, are known to connect molecular chirality with an applied magnetic field. This concept has led to observations such as magneto-chiral dichroism and chirality-induced spin selectivity (CISS). However, being small, these effects often require additional amplification procedures such as flow chemistry to achieve bulk enantioseparation. In this work, we demonstrate how the magnetic field effect on photogenerated radical pairs, which also breaks time-reversal symmetry, can be harnessed for enantiopurification. Fundamental to this process is the collective decay of the singlet and triplet radical-pair states made possible by an applied magnetic field. Because opposite enantiomers exhibit spin-orbit coupling matrix elements of opposite signs, the singlet and triplet decay channels interfere constructively in one enantiomer. Meanwhile, molecules of the other enantiomer are funnelled into the first enantiomer through excited-state chirality inversion, achieving (dynamic kinetic) chiral resolution. Using an axially chiral binaphthyl derivative and a borane photosensitizer as prototype, we predict an appreciable enantiomeric excess (e.e.) of 90% to be possible at steady state, attained within hundreds of milliseconds when irradiated by a laser. Importantly, our analytical results showcase regimes of perfect enantioselectivity (100% e.e.), accessible by further chemical optimization of the photosensitizer for which general strategies are discussed. Altogether, this work illustrates a so-far untapped but powerful control knob for photoredox catalysis based on spin chemistry principles.

Magnetic properties↗
DOE OSTI2020

CU-BENs: A structural modeling finite element library

The present work discusses capabilities within the finite element library CU-BENs. CU-BENs focuses on applying the finite element method to structural mechanics problems encountered within the context of inverse problems and partitioned fluid–structure interaction; thus element formulations are primarily of a structural type — truss, frame, and triangular discrete Kirchhoff theory shells. CU-BENs defaults to the skyline sparse storage scheme for the system matrix, but also supports other storage schemes when using external libraries such as LAPACK and UMFPACK. CU-BENs includes built-in nonlinear solution strategies, such as the Newton Raphson method and modified spherical arc length method, that are available within static analyses as well within the context of transient dynamic analyses involving a generalized-α implementation of the Newmark implicit time integration scheme.

97 MATHEMATICS AND COMPUTING↗