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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 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Possible role of grain-boundary and dislocation structure for the magnetic-flux trapping behavior of niobium: A first-principles study

In this work, first-principles methods were used to understand magnetic flux trapping at vacancies, dislocations, and grain boundaries in high-purity superconducting niobium. Full-potential linear augmented plane-wave methods were applied in progressively greater complexity, starting at simple vacancies and extending to screw dislocations and tilt grain boundaries to analyze the effects of magnetic field on the superconducting state surrounding these defects. Density-functional theory calculations identified changes in electronic structure at the dislocation core and different types of symmetric tilt grain boundaries relative to bulk niobium. Electron redistribution enhanced nonparamagnetic effects and thus perturb superconductivity, resulting in local conditions suitable for premature flux penetration and subsequently flux pinning. Since the coherence length of superconducting niobium at 0 K is significantly larger than the lattice parameter, the effects of line and planar defects in niobium are predicted to be stronger for defect clusters than single defects in isolation, which is consistent with recent experimental observations. Controlling accumulation or depletion of charge at the defects, e.g., by segregation of an impurity atom, can mitigate these tendencies thus increasing the quality of superconducting niobium.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

EdgeAI: How to Use AI to Collect Reliable and Relevant Watershed Data

Focal Area(s): Focal areas are on data acquisition and assimilation enabled by AI, advanced methods including experimental/network design/optimization, unsupervised learning (including deep learning), and hardware-related efforts involving AI (e.g., edge computing). Science Challenge: The transformational science challenge that we address is the following: – Ensuring, in near real-time, that the data collected from distributed sensor networks is accurate and contains useful information to identify, quantify, and predict watershed and ecosystem dynamic responses to short- and long-term perturbations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Too big, too small, or just right? A benchmark assessment of density functional theory for predicting the spatial extent of the electron density of small chemical systems

Multipole moments are the first-order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory prediction of molecular multipole moments thus characterizes errors in modeling the electron density itself, as well as the performance in describing molecules interacting with external electric fields. However, only the lowest non-zero moment is translationally invariant, making the higher-order moments origin-dependent. Therefore, instead of using the 3 × 3 quadrupole moment matrix, we utilize the translationally invariant 3 × 3 matrix of second cumulants (or spatial variances) of the electron density as the quantity of interest (denoted by K). The principal components of K are the square of the spatial extent of the electron density along each axis. A benchmark dataset of the principal components of K for 100 small molecules at the coupled cluster singles and doubles with perturbative triples at the complete basis set limit is developed, resulting in 213 independent K components. The performance of 47 popular and recent density functionals is assessed against this Var213 dataset. Several functionals, especially double hybrids, and also SCAN and SCAN0 predict reliable second cumulants, although some modern, empirically parameterized functionals yield more disappointing performance. The H, Li, and Be atoms, in particular, are challenging for nearly all methods, indicating that future functional development could benefit from the inclusion of their density information in training or testing protocols.

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

Extension of the Generic Multi-Frequency Modelling Method for Type 3 Wind Turbines

Reflecting potential non-linearities of converter-based systems, especially frequency and sequence couplings, is an ongoing challenge for linearized multi-frequency models. Besides, design details are required to develop such models, which either are the intellectual property of manufacturers or require experimental tests. The generic multi-frequency modelling method has been proposed to fill this gap; however, it is only developed for converter-connected systems, e.g., Type 4 Wind Turbines (WT). This paper proposes to extend the application of the generic multi-frequency modelling method for Type 3 WTs. In this way, a theory for patterns of the couplings in Type 3 WTs is proposed. Accordingly, a group of emissions and couplings are Rotor-Speed-Dependent (RSD). The RSD emissions and couplings are particular characteristics of Type 3 WTs, which should be addressed in the generic multi-frequency models. Additionally, the proposed theory is verified by unique-worldwide experimental perturbation tests on a 2 MVA Type 3 WT using a 7 MVA grid emulator. Accordingly, a limited number of RSD couplings and emissions are observed in the test results, mainly in low frequencies (below 1 kHz). Therefore, addressing the RSD couplings is practical and important to extend the generic multi-frequency modelling for Type 3 WTs.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2023

A time-dependent momentum-resolved scattering approach to core-level spectroscopies

While new light sources allow for unprecedented resolution in experiments with X-rays, a theoretical understanding of the scattering cross-section is lacking. In the particular case of strongly correlated electron systems, numerical techniques are quite limited, since conventional approaches rely on calculating a response function (Kramers-Heisenberg formula) that is obtained from a perturbative analysis of scattering processes in the frequency domain. This requires a knowledge of a full set of eigenstates in order to account for all intermediate processes away from equilibrium, limiting the applicability to small tractable systems. In this work, we present an alternative paradigm, recasting the problem in the time domain and explicitly solving the time-dependent Schrödinger equation without the limitations of perturbation theory: a faithful simulation of the scattering processes taking place in actual experiments, including photons and core electrons. We show how this approach can yield the full time and momentum resolved Resonant Inelastic X-Ray Scattering (RIXS) spectrum of strongly interacting many-body systems. We demonstrate the formalism with an application to Mott insulating Hubbard chains using the time-dependent density matrix renormalization group method, which does not require a priory knowledge of the eigenstates and can solve very large systems with dozens of orbitals. This approach can readily be applied to systems out of equilibrium without modification and generalized to other spectroscopies.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2021

Numerical investigation of alpha particle confinement under the perturbation of neoclassical tearing modes and toroidal field ripple in CFETR

The confinement of alpha particles in burning plasma is a key issue in fusion reactor design, including particle interaction with instabilities. Here, we include two topics: the effect of neoclassical tearing modes (NTMs) and toroidal field ripple on alpha particle loss, and the assessment of particle redistribution under an NTM with a reduced model. We consider Chinese fusion engineering test reactor parameters, the alpha particle distribution given by TRANSP/NUBEAM and the NTM perturbation function given by the initial value code TM1. We show that the synergistic effect of the NTM and ripple is negligible; the particle loss fraction does not change with increasing NTM amplitude. Only passing particles are affected by the mode particle resonance, producing profile flattening but no increased loss because only trapped particles are influenced by ripple. To study alpha particle profile flattening, the work adopts an innovative method of phase vector rotation to determine regions of good and broken Kolmogorov–Arnold–Moser surfaces and equilibrates the particle density according to local stochasticity.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

A machine learning approach to emulation and biophysical parameter estimation with the Community Land Model, version 5

Abstract. Land models are essential tools for understanding and predicting terrestrial processes and climate–carbon feedbacks in the Earth system, but uncertainties in their future projections are poorly understood. Improvements in physical process realism and the representation of human influence arguably make models more comparable to reality but also increase the degrees of freedom in model configuration, leading to increased parametric uncertainty in projections. In this work we design and implement a machine learning approach to globally calibrate a subset of the parameters of the Community Land Model, version 5 (CLM5) to observations of carbon and water fluxes. We focus on parameters controlling biophysical features such as surface energy balance, hydrology, and carbon uptake. We first use parameter sensitivity simulations and a combination of objective metrics including ranked global mean sensitivity to multiple output variables and non-overlapping spatial pattern responses between parameters to narrow the parameter space and determine a subset of important CLM5 biophysical parameters for further analysis. Using a perturbed parameter ensemble, we then train a series of artificial feed-forward neural networks to emulate CLM5 output given parameter values as input. We use annual mean globally aggregated spatial variability in carbon and water fluxes as our emulation and calibration targets. Validation and out-of-sample tests are used to assess the predictive skill of the networks, and we utilize permutation feature importance and partial dependence methods to better interpret the results. The trained networks are then used to estimate global optimal parameter values with greater computational efficiency than achieved by hand tuning efforts and increased spatial scale relative to previous studies optimizing at a single site. By developing this methodology, our framework can help quantify the contribution of parameter uncertainty to overall uncertainty in land model projections.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Optimizing the differential connection schemes for detecting 3D magnetic perturbations in DIII-D

Optimizing the differential pair connection scheme (i.e. the set of pairs) of a toroidal array of magnetic sensors dedicated to measuring slowly rotating asymmetric fields can enhance the mode number detection capability and failure-resilience. In this work the condition number obtained from singular value decomposition (SVD) of the design matrix is used as a metric to evaluate the quality of a connection scheme. A large number of possible pair connections are usually available, so evaluating all of them may require extensive use of computational resources and can be very time consuming. Alternative methods to reduce the number of pairs evaluated without losing the capabilities of toroidal mode detection are presented in this paper. Here, three examples of the applications of such analysis for the 3D magnetic diagnostic system of DIII-D are also presented: the addition of two new toroidal arrays with n > 3 detection capabilities, the modification of an existing toroidal array in the low field side of the machine to accommodate the addition of a helicon antenna, and the design of changes in several toroidal arrays in the high field side to accommodate the addition of a lower hybrid current drive antenna on the center post.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Near conformal perturbation theory in SYK type models

We present a systematic procedure to extract the dynamics of the low energy soft mode in SYK type models with a single energy scale J and emergent reparametrization symmetry in the IR. This is given in the framework of the perturbative scheme of arXiv:1608.07567 based on a specific (off-shell) breaking of conformal invariance in the UV, adjusted to yield the exact large-N saddle point. While this breaking term formally vanishes on-shell, it has a non-trivial effect on correlation functions and the effective action. In particular, it leads to the Schwarzian action with a specific coupling to bi-local matter. The method is applied to the evaluation of O(1) corrections to the correlation function of bi-locals. As a byproduct we confirm precise agreement with the explicit, symmetry breaking procedure. We provide a verification in the large q limit (Liouville theory), where the correlators can be calculated exactly at all length scales. In this case, our scheme illuminates how the enhanced O(J) and the subleading O(1) contributions originate from the Schwarzian dynamics of the soft mode and its interaction with h = 2 (bi-local) matter.

1/N expansion↗
DOE OSTI2022

Towards string order melting of spin-1 particle chains in superconducting transmons using optimal control

Utilizing optimal control to simulate a model Hamiltonian is an emerging strategy that leverages the intrinsic physics of a device with digital quantum simulation methods. Here we evaluate optimal control for probing the nonequilibrium properties of symmetry-protected topological (SPT) states simulated with superconducting hardware. Assuming a tunable transmon architecture, we cast the evolution of these SPT states as a series of one- and two-site pulse optimization problems that are solved in the presence of leakage constraints. From the generated pulses, we classically simulate the time-dependent melting of the perturbed SPT string order across a six-site model with an average state infidelity of 10 -3 . The feasibility of these pulses as well as their efficient application indicate that high-fidelity simulations of string order melting are within reach of current quantum computing systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Effects of social structure and management on risk of disease establishment in wild pigs

Contact heterogeneity among hosts determines invasion and spreading dynamics of infectious disease, thus its characterization is essential for identifying effective disease control strategies. Yet, little is known about the factors shaping contact networks in many 28 wildlife species and how wildlife management actions might affect contact networks. Wild pigs in North America are an invasive, socially-structured species that pose a health concern for domestic swine given their ability to transmit numerous devastating diseases 2 such as African swine fever (ASF). Using proximity loggers and GPS data from 48 wild pigs in Florida and South Carolina, USA, we employed a probabilistic framework to estimate weighted contact networks. We determined the effects of sex, social group, and spatial distribution (monthly home range overlap and distance) on wild pig contact. We also estimated the impacts of management-induced perturbations on contact and inferred their effects on ASF establishment in wild pigs with simulation. Social group membership was the primary factor influencing contacts. Between-group contacts depended primarily on space use characteristics, with fewer contacts among groups separated by >2 km and no contacts among groups >4 km apart within a month. Modeling ASF dynamics on the contact network demonstrated that indirect contacts resulting from baiting (a typical method of attracting wild pigs or game species to a site to enhance recreational hunting) increased the risk of disease establishment by ~33% relative to direct contact. Low-intensity population reduction (<5.9% of the population) had no detectable impact on contact structure but reduced predicted ASF establishment risk relative to no population reduction. Here, we demonstrate an approach for understanding the relative role of spatial, social, and individual-level characteristics in shaping contact networks and predicting their effects on disease establishment risk, thus providing insight for optimizing disease control in spatially- and socially-structured wildlife species.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2023

System and method for sub-wavelength detection for jetting-based additive manufacturing using a split ring resonator probe

The present disclosure relates to a system for detecting and analyzing droplets of feedstock material being ejected from an additive manufacturing device. The system makes use of a split ring resonator (SRR) probe including a ring element having a gap, with the gap being positioned adjacent a path of travel of the droplets of feedstock material. An excitation signal source is used for supplying an excitation signal to the SRR probe. An analyzer analyzes signals generated by the SRR probe in response to perturbations in an electric field generated by the SRR probe as the droplets of feedstock material pass the ring element. The signals are indicative of dimensions of the droplets of feedstock material.

Mukherjee, Saptarshi↗
DOE OSTI2020

Why matter effects matter for JUNO

In this paper we focus on the Earth matter effects for the solar parameter determination by a medium baseline reactor experiment such as JUNO. We derive perturbative expansions for the mixing angles θ 12 and θ 13 as well as the Δm$^{2}_{21}$ and Δm$^{2}_{31}$ in terms of the matter potential relevant for JUNO. These expansions, up to second order in the matter potential, while simple, allow one to calculate the electron antineutrino survival probability to a precision much better than needed for the JUNO experiment. We use these perturbative expansions to semi-analytically explain and confirm the shift caused by the matter effects on the solar neutrino mixing parameters θ 12 and Δm$^{2}_{21}$ which were previously obtained by a purely numerical χ 2 analysis. Since these shifts do not satisfy the naive expectations and are significant given the precision that can be achieved by the JUNO experiment, a totally independent cross check using a completely different method is of particular importance. We find that these matter effect shifts do not depend on any of the details of the detector characteristics apart from the baseline and earth mass density between reactor(s) and detector, but do depend on the normalized product of reactor neutrino spectrum times the inverse-beta decay cross-section. The results of this manuscript suggests an alternative analysis method for measuring sin 2 θ 12 and Δm$^{2}_{21}$ in JUNO which would be a useful cross check of the standard analysis and for the understanding of the Wolfenstein matter effect. The explanation of these shifts together with a quantitative understanding, using a semi-analytical method, is the principal purpose of this paper.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2025

Modeling Oxidative Dehydrogenation of Propane with Supported Vanadia Catalysts Using Multireference Methods

The oxidative dehydrogenation of propane over supported vanadium oxide catalysts poses significant computational challenges due to complex electronic structure changes along the reaction coordinate, driven primarily by changes in the oxidation states of vanadium. To address these challenges, we systematically test quantum chemical methods, including multireference (MR) approaches, domain-based local pair natural orbital coupled cluster theory (DLPNO-CCSD(T)), and density functional theory (DFT). The initial C–H bond-breaking transition state requires MR treatment due to its multireference character, while subsequent steps permit efficient single-reference calculations. For the rate-limiting C–H activation step mediated by the vanadyl moiety, complete 1 active space second-order perturbation theory (CASPT2) yields an apparent activation barrier (E app 600K ) of 138 kJ/mol, consistent with experimental values (134 ± 4 kJ/mol; Gruene et al. Catal. Today 2010, 157, 137). In contrast, DLPNO-CCSD(T) overestimates this barrier (198 kJ/mol), whereas DFT predictions span 125–150 kJ/mol, depending on the functional. Our multireference investigation of this transition metal oxide-catalyzed process demonstrates that an active space that incorporates the C–H σ and V=O σ/π bonding orbitals, oxygen lone pairs, and their antibonding counterparts adequately captures electronic structure changes along the chemical transformation. Furthermore, these findings provide a general strategy for active space selection in transition metal oxide-catalyzed C/O–H bond activation reactions. The reference dataset from this work, which includes MR calculations with manually selected active spaces for all intermediates and transition states in the propane ODH reaction network, will serve as a benchmark for automating active space selection in similar systems.

Catalysts↗
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 OSTI2022

Wavelet and Deep-Learning-Based Approach for Generation System Problematic Parameters Identification and Calibration

Accurate models of generation systems are critical for maintaining reliable and secure grid operations. In this paper, a novel and systematic approach is proposed to identify and calibrate the generation system problematic parameters using continuous wavelet transform (CWT) and advanced deep-learning technology. The phasor measurement unit (PMU) data are used through “event playback” to check whether the parameter calibration is required, and if yes, a group of suspicious parameters will be identified as the primary problematic parameter candidates (PPCs). These primary PPCs are randomly perturbed to generate the event playback simulation data, which are used by the CWT and convolutional neural networks (CNNs) to further narrow down the primary PPCs into a smaller set of candidates. Then, the identified candidates are perturbed again to generate massive event playback simulation data for training a parameter calibration neural network. Here, we designed a multi-output neural network structure to find the mappings between the perturbed parameters and the simulation data using both CNN and long short-term memory (LSTM) models. Finally, the well-trained and tested CNN-LSTM model is used to estimate the accurate value of the suspicious parameters with actual PMU measurements. The proposed CNN-LSTM network can accurately and reliably estimate the generation-system problematic parameters, and has better performance when compared to other machine-learning methods, such as the multilayer perceptron network and the conditional variational autoencoder method. The accuracy and effectiveness of the proposed approach have been validated through simulation and real-world data.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2020

Planck 2018 results

We report on the implications for cosmic inflation of the 2018 release of the Planck cosmic microwave background (CMB) anisotropy measurements. The results are fully consistent with those reported using the data from the two previous Planck cosmological releases, but have smaller uncertainties thanks to improvements in the characterization of polarization at low and high multipoles. Planck temperature, polarization, and lensing data determine the spectral index of scalar perturbations to be n s = 0.9649 ± 0.0042 at 68% CL. We find no evidence for a scale dependence of n s , either as a running or as a running of the running. The Universe is found to be consistent with spatial flatness with a precision of 0.4% at 95% CL by combining Planck with a compilation of baryon acoustic oscillation data. The Planck 95% CL upper limit on the tensor-to-scalar ratio, r0.002 < 0.10, is further tightened by combining with the BICEP2/Keck Array BK15 data to obtain r 0.002 < 0.056. In the framework of standard single-field inflationary models with Einstein gravity, these results imply that: (a) the predictions of slow-roll models with a concave potential, V"(Φ) < 0, are increasingly favoured by the data; and (b) based on two different methods for reconstructing the inflaton potential, we find no evidence for dynamics beyond slow roll. Three different methods for the non-parametric reconstruction of the primordial power spectrum consistently confirm a pure power law in the range of comoving scales 0.005 Mpc -1 ≲ k ≲ 0.2 Mpc -1 . A complementary analysis also finds no evidence for theoretically motivated parameterized features in the Planck power spectra. For the case of oscillatory features that are logarithmic or linear in k, this result is further strengthened by a new combined analysis including the Planck bispectrum data. The new Planck polarization data provide a stringent test of the adiabaticity of the initial conditions for the cosmological fluctuations. In correlated, mixed adiabatic and isocurvature models, the non-adiabatic contribution to the observed CMB temperature variance is constrained to 1.3%, 1.7%, and 1.7% at 95% CL for cold dark matter, neutrino density, and neutrino velocity, respectively. Planck power spectra plus lensing set constraints on the amplitude of compensated cold dark matter-baryon isocurvature perturbations that are consistent with current complementary measurements. The polarization data also provide improved constraints on inflationary models that predict a small statistically anisotropic quadupolar modulation of the primordial fluctuations. However, the polarization data do not support physical models for a scale-dependent dipolar modulation. All these findings support the key predictions of the standard single-field inflationary models, which will be further tested by future cosmological observations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Nonperturbative bounds on scattering of massive scalar particles in d ≥ 2

We study two-to-two scattering amplitudes of a scalar particle of mass m. For simplicity, we assume the presence of Z 2 symmetry and that the particle is Z 2 odd. We consider two classes of amplitudes: the fully nonperturbative ones and effective field theory (EFT) ones with a cut-off scale M. Using the primal numerical method which allows us to impose full non-linear unitarity, we construct novel bounds on various observables in 2 ≤ d ≤ 4 space-time dimensions for both classes of amplitudes. We show that our bounds are much stronger than the ones obtained by using linearized unitarity or positivity only. We discuss applications of our bounds to constraining EFTs. Finally, we compare our bounds to the amplitude in Φ 4 theory computed perturbatively at weak coupling, and find that they saturate the bounds.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗