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DOE OSTI2026

U-net architected deep material network training with microstructure local field information

The Deep Material Network (DMN) has recently emerged as a powerful reduced-order modeling framework for simulating the mechanical response of heterogeneous materials such as composites. Unlike most data-driven approaches that directly learn a material’s response under prescribed loading, the DMN acts as a homogenization operator, learning the kinematic constraints and mechanical interactions of the underlying microstructure. However, traditional DMN training relies exclusively on homogenized effective properties derived from Direct Numerical Simulations (DNS), discarding the rich local field data that govern microstructural interactions. In this work, we extend the DMN framework to incorporate such local field information into the offline training process. Utilizing a U-Net architecture, we augment the DMN training objective to include the first and second statistical moments of the local stress fields obtained from linear DNS. This ensures that the learned network topology not only fits the effective stiffness but also accurately reflects the internal local stress and strain partitioning of the microstructure. The results confirm that supervising the localization process during training yields a superior surrogate model, reducing local prediction errors by an order of magnitude and significantly improving generalization to unseen nonlinear constitutive behaviors compared to traditional DMNs.

36 MATERIALS SCIENCE↗

NASA NTRS1993

High temperature co-axial winding transformers

The analysis and design of co-axial winding transformers is presented. The design equations are derived and the different design approaches are discussed. One of the most important features of co-axial winding transformers is the fact that the leakage inductance is well controlled and can be made low. This is not the case in conventional winding transformers. In addition, the power density of co-axial winding transformers is higher than conventional ones. Hence, using co-axial winding transformers in a certain converter topology improves the power density of the converter. The design methodology used in meeting the proposed specifications of the co-axial winding transformer specifications are presented and discussed. The final transformer design was constructed in the lab. Co-axial winding transformers proved to be a good choice for high power density and high frequency applications. They have a more predictable performance compared with conventional transformers. In addition, the leakage inductance of the transformer can be controlled easily to suit a specific application. For space applications, one major concern is the extraction of heat from power apparatus to prevent excessive heating and hence damaging of these units. Because of the vacuum environment, the only way to extract heat is by using a cold plate. One advantage of co-axial winding transformers is that the surface area available to extract heat from is very large compared to conventional transformers. This stems from the unique structure of the co-axial transformer where the whole core surface area is exposed and can be utilized for cooling effectively. This is a crucial issue here since most of the losses are core losses.

Divan, Deepakraj M.↗

DOE OSTI2022

Coupled-DC Module-Based Photovoltaic System With Power Mismatch-Tolerated Modulation

Here, this article presents a coupled-DC power module-based cascaded multilevel converter integrating utility-scale photovoltaic (PV) generations (coupled-DC-link power module (CDPM)-PV). CDPM-PV inherits merits such as modular structure, distributed maximum power point tracking (MPPT), direct distribution grid access, from cascaded H-bridge-based PV (CHB-PV) system. But, it supplies more flexible power routes than CHB-PV, through coupling different DC-links. Power routes are intended for enlarging the entire operating range including conditions of active power mismatch arising from nonideal elements such as partial shading and parameter variations. The system construction with its self-balancing principle is first introduced. Switching states for different operating regions are then derived based on the principle of easing implementation. Based on these, a modulation strategy including initial switching pattern selection and coordinated power routing is proposed to allow module-mismatches. Operating ranges are also analyzed and compared with conventional CHB-PV. Simulation results of a 3-MW/13.8-kV system developed in MATLAB/Simulink platform, and experiment results based on a 2.4-kW/311-V setup are presented and have demonstrated that the CDPM-PV topology with proposed modulation strategy can not only ride through a larger range of module mismatches, but also improve solar power utilization and system efficiency owing to noncompromised MPPT.

14 SOLAR ENERGY↗

NASA NTRS1990

Simulation of capacitor charging power supplies

By neglecting losses and other nonidealities, the authors were able to derive a simple single-loop equivalent circuit for each mode of operation of the series resonant converter. From these equivalent circuits, a good approximation of the current and voltages within the converter was obtained, despite the simplified approach taken. It is pointed out that designers of capacitor charging power supplies can utilize this approach in deciding what type of control strategy is needed to obtain a desired characteristic. Once the basic topology of the power supply has been determined, a detailed simulation could be implemented using one of the general-purpose software packages available.

Newton, S. R.↗

NASA NTRS1994

Langmuir turbulence in the auroral ionosphere 1: Linear theory

Intense bursts of Langmuir waves with electric fields of 50 to 500 mV / m have been frequently observed at altitudes greater than 500 km in the auroral ionosphere. These bursts are driven by 20 eV to 4 keV field-aligned electrons, which are embedded in an approximately isotropic nonthermal tail of scattered electrons. The Langmuir bursts are often observed at altitudes where the ionosphere is moderately magnetized (OMEGA (sub e) approximately equals omega (sub pe)). Both the moderate magnetization and the scattered electrons have a major influence on the linear dispersion and damping of Langmuir waves. In particular, the linear dispersion is topologically different depending on whether the magnetic field is subcritical (OMEGA (sub e) less than omega (sub pe)) or supercritical (OMEGA (sub e) greater than omega (sub pe)). The correct dispersion and damping can account for the observed polarization of the Langmuir waves, which is very nearly parallel to the geomagnetic field. Inferred properties of the linear instability driven by the field-aligned electrons are discussed. The linear dispersion and damping derived here provide the basis for a nonlinear turbulence study described in a companion paper (Newman et al., this issue).

Newman, D. L.↗

DOE OSTI2023

Computational Screening of Cationic Zeolites for n -Butane/Methane Separations Using Quantitatively Accurate First-Principles-Derived Force Fields

We developed force fields for linear alkanes in Na and Ca-exchanged zeolites based on periodic first-principles calculations with coupled cluster corrections. These force fields were validated by comparing the simulated adsorption properties with extensive experimental data. As an example of using these force fields, we screened silica and aluminosilicate zeolites for separation of n-butane/methane mixtures in several different separation processes. A key step in this screening was the use of an interpolation method to create accurate zeolite structures that take account of the lattice constant changes for different Si/Al ratios for a given zeolite topology. We focused on zeolite structures that have known synthesis routes, so the materials selected from our calculations can be tested experimentally. Several promising materials that show good separation performance were selected for more detailed simulations.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2017

Strategies Toward Automation of Overset Structured Surface Grid Generation

An outline of a strategy for automation of overset structured surface grid generation on complex geometries is described. The starting point of the process consists of an unstructured surface triangulation representation of the geometry derived from a native CAD, STEP, or IGES definition, and a set of discretized surface curves that captures all geometric features of interest. The procedure for surface grid generation is decomposed into an algebraic meshing step, a hyperbolic meshing step, and a gap-filling step. This paper will focus primarily on the high-level plan with details on the algebraic step. The algorithmic procedure for the algebraic step involves analyzing the topology of the network of surface curves, distributing grid points appropriately on these curves, identifying domains bounded by four curves that can be meshed algebraically, concatenating the resulting grids into fewer patches, and extending appropriate boundaries of the concatenated grids to provide proper overlap. Results are presented for grids created on various aerospace vehicle components.

overset↗

DOE OSTI2020

Modeling and control of cascaded bridgeless multilevel rectifier under unbalanced load conditions

The goal of this project is to model and control a novel unidirectional cascaded multilevel bridgeless rectifier as an active front end in medium and high voltage applications. This topology has many advantages over a conventional cascaded H-bridge rectifier, such as lower implementation cost, higher reliability, and greater flexibility with similar power quality. The complete design process of the proposed converter is developed step by step in order to meet all the desired objectives. The steady-state mathematical model is used to develop a method for the voltage balancing of dc cells. Power factor analysis is discussed to mathematically derive requirements for the number of partially controlled and fully controlled H-bridges in the proposed H-bridge converter. Power loss, efficiency, and cost comparison studies between the traditional cascaded H-Bridge converter and the proposed bridgeless converter demonstrate the advantages. After exploring various well-established control methods, a novel control strategy is proposed to achieve dc voltage balancing, fast and robust grid synchronization, power factor correction, and elimination of zero crossing current distortion under both balanced and unbalanced load conditions. The converter can also be used for reactive power compensation in a grid tied power system if a sufficient number of fully controlled H-bridge modules are included. Processor-In-the-Loop (PIL) simulation has been the utilized to validate the performance of discrete control structure. Simulation and experimental results validate the models and control method.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2023

Magic-angle twisted symmetric trilayer graphene as a topological heavy-fermion problem

Recently, Song and Bernevig [Phys. Rev. Lett. 129, 047601 (2022)] reformulated magic-angle twisted bilayer graphene as a topological heavy fermion problem, and used this reformulation to provide a deeper understanding for the correlated phases at integer fillings. Here, in this work, we generalize this heavy-fermion paradigm to magic-angle twisted symmetric trilayer graphene, and propose a low-energy f–c–d model that reformulates magic-angle twisted symmetric trilayer graphene as heavy localized f modes coupled to itinerant topological semimetalic c modes and itinerant Dirac d modes. Our f–c–d model well reproduces the single-particle band structure of magic-angle twisted symmetric trilayer graphene at low energies for displacement field $\mathcal{E}$ ϵ [0,300]⁢ meV. By performing Hartree-Fock calculations with the f–c–d model for v = 0,–1,–2 electrons per Moiré unit cell, we reproduce all the correlated ground states obtained from the previous numerical Hartree-Fock calculations with the Bistritzer-MacDonald-type model, and we find additional new correlated ground states at high displacement field. Based on the numerical results, we propose a simple rule for the ground states at high displacement fields by using the f–c–d model, and provide analytical derivation for the rule at charge neutrality. We also provide analytical symmetry arguments for the (nearly) degenerate energies of the high-$\mathcal{E}$ ground states at all the integer fillings of interest, and make experimental predictions of which charge-neutral states are stabilized in magnetic fields. Our f–c–d model provides a new perspective for understanding the correlated phenomena in magic-angle twisted symmetric trilayer graphene, suggesting that the heavy fermion paradigm of Song and Bernevig [Phys. Rev. Lett. 129, 047601 (2022)] should be the generic underpinning of correlated physics in multilayer moire graphene structures.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

Chemistry, Structure, and Function of Lone Pairs in Extended Solids

The lone pair has been a known feature of the electronic structure of molecules for over 100 years. Beginning with the pioneering work of Lewis and others that was later developed into useful guidelines for predicting molecular structure, lone pairs and their steric consequences are now taught at the very earliest stages of a chemistry education. In the crystalline solid state, lone pairs have perhaps had a less visible yet equally consequential role, with a significant impact on a range of properties and functionalities. Important properties associated with s 2 electron-derived lone pairs include their role in creating conditions favorable for ion transport, in the formation and correlation of local dipoles and the resulting polar behavior leading to ferroics and multiferroics, in increasing the refractive index of glass, in reducing the thermal conductivity of thermoelectric materials, and in breaking local symmetry permitting second-harmonic light generation.. In recent years, the role of the lone pair in developing the electronic structure of some topological quantum materials has also been recognized. While structural distortions due to lone pairs have traditionally been characterized through their crystallography, recent advances in scattering and spectroscopy have revealed the presence of local lone pair-driven distortions that do not correlate over long length scales. The role of these crystallographically “hidden” lone pairs, their detection, and their impact on properties have become a growing body of work in the literature. Hidden lone pairs are an effective argument for considering a role for lone pairs that goes beyond their being objects that occupy space in the coordination polyhedra of cations. This Account introduces the chemistry of lone pairs in extended crystalline solids, including a discussion of when they are stereochemically active, how they manifest in the structure, and how their chemistry can be tuned by the chemical environment around them. Eventually, all of these factors work in unison to help develop and tune properties of interest. Certain specific examples of structure–property relationships in materials that are driven by lone pair behavior are described here, including the potential impact of lone pairs on the optical and electronic properties of hybrid halide perovskite compounds that are relevant to their photovoltaic applications. Here, we highlight the role of lone pairs in the dielectric behavior of geometrically frustrated pyrochlores, the temperature-dependent optoelectronic behavior of halide perovskites, the polar phase transitions in lead-free ferroelectric perovskites, and the compositional insulator-to-metal transition in ruthenium pyrochlores. The theme underpinning this Account is that the lone pair can be considered to be a powerful design element for a broad range of material function.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Twisted bilayer graphene as topological heavy fermion: II. Analytical approximations of the model parameters

The recently-introduced topological heavy fermion (THF) model [1] of twisted bilayer graphene (TBG) aims to reconcile the quantum-dot-like electronic structure of the latter observed by scanning tunneling microscopy, with its electron delocalization seen in transport measurements. The THF model achieves this by coupling localized (heavy) fermions with anomalous conduction electrons. Originally, the parameters of the THF model were obtained numerically from the Bistritzer–Macdonald (BM) model of TBG [1]. In this work, we derive analytical expressions for the THF model parameters as a function of the twist angle, the ratio between the tunneling amplitudes at the AA and AB regions (w 0 /w 1 ), and the screening length of the interaction potential. By numerically computing the THF model parameters across an extensive experimentally-relevant parameter space, we show that the resulting approximations are remarkably good, i.e., within the 30% relative error for almost the entire parameter space. At the single-particle level, the THF model accurately captures the energy spectrum of the BM model over a large phase space of angles and tunneling amplitude ratios. When interactions are included, we also show that the THF description of TBG is good around the magic angle for realistic values of the tunneling amplitude ratios (0.6 ≤ w 0 /w 1 ≤ 1.0), for which the hybridization between the localized and conduction fermions γ is smaller than the onsite repulsion of the heavy fermions U 1 (i.e., |γ| < U 1 ).

Approximation methods↗

DOE OSTI2023

Aligned fields double copy to Kerr-NUT-(A)dS

We find Abelian gauge fields that double copy to a large class of black hole spacetimes with spherical horizon topology known as the Kerr-NUT-(A)dS family. Using a multi-Kerr-Schild prescription, we extend the previously-known double copy structure for arbitrarily rotating general dimension black holes, to include NUT charges and an arbitrary cosmological constant. In all cases, these single copy gauge fields are ‘aligned fields’, because their nonzero components align with the principal tensor which generates the Killing structure of the spacetime. In five dimensions, we additionally derive the same single-copy field strengths via the Weyl double copy procedure.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

DOE OSTI2026

Soft factorisation and exponentiation from Schwinger-space geometry

Infrared divergences in Quantum Field Theory govern the low-energy dynamics of many physical theories, and their understanding is a crucial ingredient in predicting the outcomes of collider experiments. We present a novel approach to deriving the structure of these divergences by employing the Schwinger parametrization of Feynman integrals. After using tropical geometry to identify divergent limits, we study the all-orders asymptotic properties of Feynman diagrams via matrix manipulations of graph Laplacians, which allows us to analyse their IR behaviour systematically. We explicitly demonstrate the soft-hard factorization of the integrand for a broad class of diagrams, and reveal that when written in terms of worldline distances, topologically distinct diagrams asymptote to the same integrand at leading order in the soft limit. In particular, for the case of Quantum Electrodynamics (with massive fermions), we use this fact to show how ladder-type diagrams combine in Schwinger-parameter space to yield the correct exponentiated soft anomalous dimension. This framework provides a foundation for extending these methods to more complex theories like Quantum Chromodynamics and offers a pathway towards a systematic understanding of infrared divergences in perturbative amplitudes.

Factorization↗

DOE OSTI2020

Thermodynamics of energy magnetization

We construct the thermodynamics of energy magnetization in the presence of gravitomagnetic field. We show that the free energy must be modified to account for the modification of the energy current operator in the presence of a confining potential. The explicit expression of the energy magnetization is derived for a periodic system, and the Streda formula for the thermal Hall conductivity is rigorously established. Furthermore, we demonstrate our theory of the energy magnetization and the Streda formula in a Chern insulator.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2025

Improving Trustworthiness of Data-Driven Power Grid Contingency Analysis With Bayesian Residual Graph Neural Networks

The evolving energy landscape requires novel tools to efficiently perform contingency analysis and reliability assessment of power grids, potentially in real-time. The high computational cost of traditional power flow solvers limits their applicability in practice. Machine learning (ML) surrogates such as deep neural networks (NNs) accelerate power flow solvers computations, enabling high-order contingency analysis and real-time decision-making by learning highly nonlinear functions and integrating grid topology via graph architectures. However, (graph) NNs lack predictive power away from training data and do not provide predictive confidence estimates. Here, we present a Bayesian residual graph NN that integrates knowledge from low-fidelity data via residual training and embeds granular quantification of uncertainties, improving trustworthiness critical for high-consequence decision-making. Applying Bayesian concepts to NNs is challenging due to the high-dimensionality of both the parameter space, complicating derivation of a meaningful prior, and the output space in large grid systems, requiring enhanced techniques to assess the predicted high-dimensional uncertainties. Our contributions include: (1) Deriving a prior for fully connected and graph NNs that leverages low-fidelity data to guide mean predictions and appropriately control prior predictive uncertainty. (2) Integrating this prior within an ensembling with anchoring scheme for efficient approximate posterior inference. (3) Deriving enhanced metrics to assess accuracy of both the mean and uncertainty predictions in high dimensions, appropriately accounting for correlations propagated through graph layers. The resulting Bayesian residual graph NN is tested on a contingency analysis task for 14-bus and 118-bus grids.

24 - POWER TRANSMISSION AND DISTRIBUTION↗

NASA NTRS1989

Numerical simulation and comparison of symmetrical/supercritical airfoils for the near tip region of a helicopter in forward flight

Aerodynamic loads on a multi-bladed helicopter rotor in forward flight at transonic tip conditions are calculated. The unsteady, three-dimensional, time-accurate compressible Reynolds-averaged thin layer Navier-Stokes equations are solved in a rotating coordinate system on a body-conformed, curvilinear grid of C-H topology. Detailed boundary layer and global numerical comparisons of NACA-0012 symmetrical and CAST7-158 supercritical airfoils are made under identical forward flight conditions. The rotor wake effects are modeled by applying a correction to the geometric angle of attack of the blade. This correction is obtained by computing the local induced downwash velocity with a free wake analysis program. The calculations are performed on the Numerical Aerodynamic Simulation Cray 2 and the VPS32 (a derivative of a Cyber 205 at the Langley Research Center) for a model helicopter rotor in forward flight.

Badavi, F. F.↗

NASA NTRS2001

A Unified Development of Basis Reduction Methods for Rotor Blade Analysis

The axial foreshortening effect plays a key role in rotor blade dynamics, but approximating it accurately in reduced basis models has long posed a difficult problem for analysts. Recently, though, several methods have been shown to be effective in obtaining accurate,reduced basis models for rotor blades. These methods are the axial elongation method,the mixed finite element method, and the nonlinear normal mode method. The main objective of this paper is to demonstrate the close relationships among these methods, which are seemingly disparate at first glance. First, the difficulties inherent in obtaining reduced basis models of rotor blades are illustrated by examining the modal reduction accuracy of several blade analysis formulations. It is shown that classical, displacement-based finite elements are ill-suited for rotor blade analysis because they can't accurately represent the axial strain in modal space, and that this problem may be solved by employing the axial force as a variable in the analysis. It is shown that the mixed finite element method is a convenient means for accomplishing this, and the derivation of a mixed finite element for rotor blade analysis is outlined. A shortcoming of the mixed finite element method is that is that it increases the number of variables in the analysis. It is demonstrated that this problem may be rectified by solving for the axial displacements in terms of the axial forces and the bending displacements. Effectively, this procedure constitutes a generalization of the widely used axial elongation method to blades of arbitrary topology. The procedure is developed first for a single element, and then extended to an arbitrary assemblage of elements of arbitrary type. Finally, it is shown that the generalized axial elongation method is essentially an approximate solution for an invariant manifold that can be used as the basis for a nonlinear normal mode.

Ruzicka, Gene C.↗

NASA NTRS2014

Dynamics of the Transition Corona

Magnetic reconnection between the open and closed magnetic fields in the corona is believed to play a crucial role in the corona/heliosphere coupling. At large scale, the exchange of open/closed connectivity is expected to occur in pseudo-streamer (PS) structures. However, there is neither clear observational evidence of how such coupling occurs in PSs, nor evidence for how the magnetic reconnection evolves. Using a newly developed technique, we enhance the off-limb magnetic fine structures observed with the Atmospheric Imaging Assembly and identify a PS-like feature located close to the northern coronal hole. We first identify that the magnetic topology associated with the observation is a PS, null-point (NP) related topology bounded by the open field. By comparing the magnetic field configuration with the extreme ultraviolet (EUV) emission regions, we determined that most of the magnetic flux associated with plasma emission are small loops below the PS basic NP and open field bounding the PS topology. In order to interpret the evolution of the PS, we referred to a three-dimensional MHD interchange reconnection modeling the exchange of connectivity between small closed loops and the open field. The observed PS fine structures follow the dynamics of the magnetic field before and after reconnecting at the NP obtained by the interchange model. Moreover, the pattern of the EUV plasma emission is the same as the shape of the expected plasma emission location derived from the simulation. These morphological and dynamical similarities between the PS observations and the results from the simulation strongly suggest that the evolution of the PS, and in particular the opening/closing of the field, occurs via interchange/slipping reconnection at the basic NP of the PS. Besides identifying the mechanism at work in the large-scale coupling between the open and closed fields, our results highlight that interchange reconnection in PSs is a gradual physical process that differs from the impulsive reconnection of the solar-jet model.

magnetic fields↗