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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 847 records · Page 47
All sourcesNASA NTRSDOE OSTI
DOE OSTI2017

Evolutionary Optimization of a Charge Transfer Ionic Potential Model for Ta/Ta-Oxide Heterointerfaces

Heterostructures of tantalum and its oxide are of tremendous technological interest for a myriad of technological applications, including electronics, thermal management, catalysis and biochemistry. In particular, local oxygen stoichiometry variation in TaO x memristors comprising of thermodynamically stable metallic (Ta) and insulating oxide (Ta 2 O 5 ) have been shown to result in fast switching on the subnanosecond timescale over a billion cycles. This rapid switching opens up the potential for advanced functional platforms such as stateful logic operations and neuromorphic computation. Despite its broad importance, an atomistic scale understanding of oxygen stoichiometry variation across Ta/TaO x heterointerfaces, such as during early stages of oxidation and oxide growth, is not well understood. This is mainly due to the lack of a unified interatomic potential model for tantalum oxides that can accurately describe metallic (Ta), ionic (TaO x ) as well as mixed (Ta/TaO x interfaces) bonding environments simultaneously. To address this challenge, we introduce a Charge Transfer Ionic Potential (CTIP) model for Ta/Ta-oxide system by training against lattice parameters, cohesive energies, equations of state (EOS), elastic properties, and surface energies of the various experimentally observed Ta 2 O 5 polymorphs (hexagonal, orthorhombic and monoclinic) obtained from density functional theory (DFT) calculations. The best CTIP parameters are determined by employing a global optimization scheme driven by genetic algorithms followed by local Simplex optimization. Our newly developed CTIP potential accurately predicts structure, thermodynamics, energetic ordering of polymorphs, as well as elastic and surface properties of both Ta and Ta 2 O 5 , in excellent agreement with DFT calculations and experiments. We employ our newly parameterized CTIP potential to investigate the early stages of oxidation and atomic scale mechanisms associated with oxide growth on Ta surface at various temperatures. Furthermore, the CTIP potential developed in this work is an invaluable tool to investigate atomic-scale mechanisms and transport phenomena underlying the response of Ta/TaO x interfaces to external stimuli (e.g, temperature, pressure, strain, electric field etc.), as well as other interesting dynamical phenomena including the physics of switching dynamics in TaO x based memristors and neuromorphic devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

A Deep End-to-End Model for Transient Stability Assessment With PMU Data

Accurate transient stability assessment (TSA) is a fundamental requirement for ensuring secure and stable operation of power systems. Tremendous efforts have been made to apply artificial intelligence approaches for TSA with phasor measurement unit data. However, many previous approaches may be failed to provide favorable accuracy due to the shallow architectures and error-prone hand-crafting features. This paper proposed a model for TSA, which is termed multi-branch stacked denoising autoencoder (MSDAE). This model is a unified framework integrating multiple stacked denoising autoencoders (SDAEs), one fusion layer, and one logistic regression (LR) layer. Initially, the SDAEs at the bottom of MSDAE extract features from multiple kinds of measurements respectively. Then, the extracted features are encoded into unified fusion features by the fusion layer. Finally, the LR layer performs TSA by using the fusion features. The depth of the architecture contributes to the remarkable ability for feature learning, while the width of the architecture (i.e., the multiple branches) enables MSDAE to deal with different kinds of measurements by a reasonable mechanism. In this way, MSDAE achieves feature extraction and classification intrinsically and simultaneously, namely, achieves TSA in an end-to-end manner. The results of experiments on IEEE 50-machine system demonstrate the superiority of the proposed model over the prior methods.

42 ENGINEERING↗
NASA NTRS1993

Geometrical approach to neural net control of movements and posture

In one approach to modeling brain function, sensorimotor integration is described as geometrical mapping among coordinates of non-orthogonal frames that are intrinsic to the system; in such a case sensors represent (covariant) afferents and motor effectors represent (contravariant) motor efferents. The neuronal networks that perform such a function are viewed as general tensor transformations among different expressions and metric tensors determining the geometry of neural functional spaces. Although the non-orthogonality of a coordinate system does not impose a specific geometry on the space, this "Tensor Network Theory of brain function" allows for the possibility that the geometry is non-Euclidean. It is suggested that investigation of the non-Euclidean nature of the geometry is the key to understanding brain function and to interpreting neuronal network function. This paper outlines three contemporary applications of such a theoretical modeling approach. The first is the analysis and interpretation of multi-electrode recordings. The internal geometries of neural networks controlling external behavior of the skeletomuscle system is experimentally determinable using such multi-unit recordings. The second application of this geometrical approach to brain theory is modeling the control of posture and movement. A preliminary simulation study has been conducted with the aim of understanding the control of balance in a standing human. The model appears to unify postural control strategies that have previously been considered to be independent of each other. Third, this paper emphasizes the importance of the geometrical approach for the design and fabrication of neurocomputers that could be used in functional neuromuscular stimulation (FNS) for replacing lost motor control.

Review↗
DOE OSTI2024

Alfalfa Virtual Building Service: Software Engineering Best Practices Applied to Runtime Interaction with Building Energy Models

Buildings are active participants in increasingly complex energy systems. Building Energy Modeling (BEM) has a key role to play in planning and de-risking an equitable energy transition, with BEM-backed "virtual buildings" critical path for diverse applications that include workforce training tools, Hardware-in-the-Loop (HIL) experimentation to study equipment performance under a range of conditions, Control-Hardware-in-the-Loop (CHIL) experimentation to de-risk commercial control implementations at equipment through grid orchestration levels, and integration of dynamic load profiles into grid modeling tools for energy system experimentation at the urban scale. Modeling requirements vary across these applications, but many software engineering tasks do not. The Alfalfa Virtual Building Service (AVBS, see https://github.com/NREL/alfalfa/wiki) is an open-source web service that solves these common tasks robustly in one place, providing a foundational platform for power users to bootstrap their own applications. AVBS abstracts the specifics of runtime interaction with OpenStudio, Modelica, and Spawn of EnergyPlus models behind a unified REST API. Additionally, AVBS provides resources for cloud deployment and scaling to 100s of parallel simulations, a growing library of modular Operational Technology (OT) integrations for emulation of real-world interfaces, and scripts to automate the population of communities of virtual buildings from URBANopt, ResStock and ComStock.

building automation↗
NASA NTRS1991

A geometric approach to regulator and tracker design for an aerospace plane

The paper presents a nonlinear design approach drawing from singular perturbations, feedback linearization, and variable structure control, that leads to regulators with automatic gain scheduling which exhibit similar dynamic behavior over the entire flight envelope of the aerospace plane. Additionally, design approach provides for a systematic way to counter disturbance effects as well as modeling uncertainties. The unifying feature of the three nonlinear feedback control methodologies is that they all have a geometric interpretation. First, the translational dynamics are decomposed into reduced-order slow and fast dynamics by way of a formal singular perturbation analysis. After feedback linearization the fast dynamics are robustly stabilized via a variable structure control approach. The slow dynamics are stabilized using conventional proportional-integral compensation based on the nominal slow dynamics. A number of sample command and disturbance responses at opposite ends of the flight envelope are presented for a nonlinear aerospace plane model.

Van Buren, Mark A.↗
NASA NTRSDate not supplied

Application of Agile for Systems Engineering, Project Management and Modeling and Lessons Learned

The Systems Engineering team within the Human Research Program (HRP) Exploration Medical Capability (ExMC) Element has been transforming its development processes to be more efficient, robust,and responsive to change and to its stakeholders. To these ends, the Systems Engineering team trialed the integration of agile development techniques into existing and new processes. Agile development methods are well understood within the software development community. Outside ofsoftware development, however, how non-software project management (PM) and systems engineering (SE) teams implement agile development techniques is less well understood. In its transformation efforts, the ExMC SE team focused on three main areas: Improving the project communications among subsystem teams and stakeholders by adopting a scrum-like process, Changing the status and reporting mechanisms to improve schedule coordination between the subsystem team, SE leadership, and ExMC Element leadership, and Unifying the model-based SE workflow to improve understanding of Concepts of Operations across projects.This presentation highlights several of these transformations and what the SE team learned while undergoing the transformation.

S Lumpkins↗
DOE OSTI2017

Vegetation Demographics in Earth System Models: a review of progress and priorities

Numerous current efforts seek to improve the representation of ecosystem ecology and vegetation demographic processes within Earth System Models (ESMs). Furthermore, these developments are widely viewed as an important step in developing greater realism in predictions of future ecosystem states and fluxes. Increased realism, however, leads to increased model complexity, with new features raising a suite of ecological questions that require empirical constraints. We review the developments that permit the representation of plant demographics in ESMs, and identify issues raised by these developments that highlight important gaps in ecological understanding. These issues inevitably translate into uncertainty in model projections but also allow models to be applied to new processes and questions concerning the dynamics of real-world ecosystems. We also argue that stronger and more innovative connections to data, across the range of scales considered, are required to address these gaps in understanding. The development of first-generation land surface models as a unifying framework for ecophysiological understanding stimulated much research into plant physiological traits and gas exchange. Constraining predictions at ecologically relevant spatial and temporal scales will require a similar investment of effort and intensified inter-disciplinary communication.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2011

Highly excited core resonances in photoionization of Fe xvii: Implications for plasma opacities

A comprehensive study of high-accuracy photoionization cross sections is carried out using the relativistic Breit-Pauli R-matrix (BPRM) method for (h{nu}+Fe xvii {yields} Fe xviii +e). Owing to its importance in high-temperature plasmas, the calculations cover a large energy range, particularly the myriad photoexcitation-of-core (PEC) resonances including the n=3 levels not heretofore considered. The calculations employ a close-coupling wave-function expansion of 60 levels of the core ion Fe xviii ranging over a wide energy range of nearly 900 eV between the n=2 and n=3 levels. Strong-coupling effects due to dipole transition arrays 2p{sup 5}{yields}2p{sup 4}(3s,3d) manifest themselves as large PEC resonances throughout this range and enhance the effective photoionization cross sections orders of magnitude above the background. Comparisons with the erstwhile Opacity Project (OP) and other previous calculations show that the currently available cross sections considerably underestimate the bound-free cross sections. A level-identification scheme is used for spectroscopic designation of the 454 bound fine structure levels of Fe xvii, with n{<=}10, l{<=}9, and 0{<=}J{<=}8 of even and odd parities, obtained using the ab initio BPRM method (compared to 181 LS bound states in the OP work). The calculated energies are compared with those available from the National Institute for Standards and Technology database, which lists 63 levels with very good agreement. Level-specific photoionization cross sections are computed for all levels. In addition, partial cross sections for leaving the core ion Fe xvii in the ground state are also obtained. These results should be relevant to modeling of astrophysical and laboratory plasma sources requiring (i) photoionization rates, (ii) extensive nonlocal-thermodynamic-equilibrium models, (iii) total unified electron-ion recombination rates including radiative and dielectronic recombination, and (iv) plasma opacities. We particularly examine PEC and non-PEC resonance strengths and emphasize their expanded role to incorporate inner-shell excitations for improved opacities, as shown by the computed monochromatic opacity of Fe xvii.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2010

CP violating lepton asymmetry from B decays in supersymmetric grand unified theories

We investigate the effect of the dimuon CP asymmetry from the B decay modes, recently observed at 3.2{sigma} deviation from the standard model (SM) by the D0 Collaboration, in the context of SU(5) and SO(10) grand unified theory models. We exhibit that a large amount of flavor violation between the second and the third generation is generated due to the large neutrino atmospheric mixing angle and this flavor violation can be responsible for the large CP asymmetry, i.e., a{sub sl}{sup s}=(-12.7{+-}5.0)x10{sup -3} (assuming 2{sigma} error in the prediction of the standard model value of {Gamma}{sub 12}{sup s}/M{sub 12}{sup s} and error in the lattice measurements of B{sub B{sub s}}f{sub B{sub s}}{sup 2}) due to the presence of new phases which are not present in the Cabibbo-Kobayashi-Maskawa matrix in the Yukawa couplings. We also study the implication of the parameter space in these grand unified theory models with large CP violating lepton asymmetry for different phenomenologies, e.g., Br({tau}{yields}{mu}{gamma}), Br(B{sub s}{yields}{mu}{mu}) at the Fermilab, direct detection of dark matter in the ongoing detectors, and measurement of muon flux from solar neutrinos at the IceCube experiment.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2011

Unified description of fermion masses with quasi-degenerate neutrinos in SO(10)

Obtaining a unified description of the quasi-degenerate neutrino mass spectrum together with the hierarchical charged fermions is a challenging task. In this talk, we discuss two distinct possible scenarios leading to such spectra in the supersymmetric SO(10) grand unified framework. Consistency of both scenarios is demonstrated through detailed fits to fermion masses and mixing angles, all of which can be explained with reasonable accuracy in a model with the most general Yukawa sector of SO(10). The origin of large neutrino mixing angles is linked to neutrino mass degeneracy in both the scenarios.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2017

Evaluating the networking characteristics of the Cray XC-40 Intel Knights Landing-based Cori supercomputer at NERSC

There are many potential issues associated with deploying the Intel Xeon Phi™ (code named Knights Landing [KNL]) manycore processor in a large-scale supercomputer. One in particular is the ability to fully utilize the high-speed communications network, given that the serial performance of a Xeon Phi TM core is a fraction of a Xeon®core. In this paper, we take a look at the trade-offs associated with allocating enough cores to fully utilize the Aries high-speed network versus cores dedicated to computation, e.g., the trade-off between MPI and OpenMP. In addition, we evaluate new features of Cray MPI in support of KNL, such as internode optimizations. We also evaluate one-sided programming models such as Unified Parallel C. We quantify the impact of the above trade-offs and features using a suite of National Energy Research Scientific Computing Center applications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Physics-preserving enriched Galerkin method for a fully-coupled thermo-poroelasticity model

This paper proposes a new numerical method for a fully-coupled, quasi-static thermo-poroelasticity model in a unified enriched Galerkin (EG) method framework. In our method, the mechanics sub-problem is solved using a locking-free EG method, and the flow and heat sub-problems are solved using a locally-conservative EG method. The proposed method offers mass and energy conservation properties with much lower costs than other methods with the same properties, including discontinuous Galerkin methods and mixed finite element methods. The well-posedness and optimal a priori error estimates are carefully derived. Here, several numerical tests confirm the theoretical optimal convergence rates and the mass and energy conservation properties of the new method.

15 GEOTHERMAL ENERGY↗
DOE OSTI2026

Self-supervised and multi-fidelity learning for extended predictive soil spectroscopy

Infrared spectroscopy is a cost-effective, non-destructive, and environmentally benign technology that is increasingly recognized as an important solution for meeting the global demand for soil data. While both near-infrared (NIR) and mid-infrared (MIR) diffuse reflectance spectroscopy enable rapid estimation of soil properties, they present a significant trade-off: NIR offers superior scalability and lower operational costs, whereas MIR provides higher analytical fidelity by capturing fundamental molecular vibrations. In this study, we propose a self-supervised, multi-fidelity learning framework designed to bridge this gap. Our approach leverages large-scale MIR spectral libraries to learn a compact, transferable latent representation, into which NIR spectra are subsequently aligned for downstream prediction. The workflow consists of pretraining a latent model on a large MIR library, adapting the representation using a smaller paired NIR–MIR dataset, and evaluating generalization on an independent external test set. Across a range of chemical and physical soil properties, we found that MIR-derived embeddings improved prediction accuracy relative to baseline models that used raw MIR inputs. Predictions derived from the spectrum conversion (NIR to MIR) task did not match the performance of the original MIR spectra but were similar or superior to predictive performance of NIR-only models, suggesting the unified spectral latent space can effectively leverage the larger and more diverse MIR dataset for prediction of soil properties not well represented in current NIR libraries.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Extension of Hopfield’s Electron Transfer Model To Accommodate Site–Site Correlation

Extension of the Förster analogue for the ET rate constant (based on virtual intermediate electron detachment or attachment states) with inclusion of site–site correlation due to coulomb terms associated with solvent reorganization energy and the driving force, has been developed and illustrated for a simple three-state, two-mode model. Furthermore, the model is applicable to charge separation (CS), recombination (CR), and shift (CSh) ET processes, with or without an intervening bridge. The model provides a unified perspective on the role of virtual intermediate states in accounting for the thermal Franck–Condon weighted density of states (FCWD), the gaps controlling superexchange coupling, and mean absolute redox potentials, with full accommodation of site–site coulomb interactions. We analyzed two types of correlation: aside from the site–site correlation due to coulomb interactions, we have emphasized the intrinsic “nonorthogonality” which generally pertains to reaction coordinates (RCs) for different ET processes involving multiple electronic states, as may be expressed by suitably defined direction cosines (cos(θ)). A pair of RCs may be nonorthogonal even when the site–site coulomb correlations are absent. While different RCs are linearly independent in the mathematical sense for all θ ≠ 0°, they are independent in the sense of being “uncorrelated” only in the limit of orthogonality (θ = 90°). There is application to more than two coordinates is straightforward and may include both discrete and continuum contributions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Designing Anion-Exchange Ionomers with Oriented Nanoscale Phase Separation at a Silver Interface

We report performance of polymer electrolyte-based energy systems is significantly impacted by transport within the electrode catalyst layer, where ionomer thin films coat catalyst particles. Proton exchange ionomer thin films have been thoroughly characterized, but few studies have critically examined anion-exchange ionomer (AEI) thin films. Further, none have reported nanoscale phase separation for hydrocarbon AEIs, which is critical to mitigate transport resistances. In this work, a set of hydrocarbon-based AEIs with nanoscale phase separation are developed from tunable block copolymer systems composed of polyisoprene (PIp) and polychloromethylstyrene (PCMS). The effect of the PIp/PCMS ratio, architecture, and thickness on the thin-film morphology of the neutral block copolymer precursors on silicon and silver substrates is investigated using grazing-incidence small-angle X-ray scattering (GISAXS) and atomic force microscopy (AFM). AEIs are prepared by quaternizing with trimethylamine or methylpiperidine and their cation-dependent morphology is characterized at 60 °C and 95% RH. A perpendicularly aligned morphology is observed on silver, while no phase separation is observed on silicon, indicating that silver-polymer interfacial interactions drive phase separation. After quaternization, dipole-dipole interactions induce some disorder, but nanoscale phase separation is still maintained. GISAXS patterns are modeled using a Unified Fit approach to understand water uptake and swelling, and recommendations for AEI design are presented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Mechanism for fluctuating pair density wave

Abstract In weakly coupled BCS superconductors, only electrons within a tiny energy window around the Fermi energy, E F , form Cooper pairs. This may not be the case in strong coupling superconductors such as cuprates, FeSe, SrTiO 3 or cold atom condensates where the pairing scale, E B , becomes comparable or even larger than E F . In cuprates, for example, a plausible candidate for the pseudogap state at low doping is a fluctuating pair density wave, but no microscopic model has yet been found which supports such a state. In this work, we write an analytically solvable model to examine pairing phases in the strongly coupled regime and in the presence of anisotropic interactions. Already for moderate coupling we find an unusual finite temperature phase, below an instability temperature T i , where local pair correlations have non-zero center-of-mass momentum but lack long-range order. At low temperature, this fluctuating pair density wave can condense either to a uniform d -wave superconductor or the widely postulated pair-density wave phase depending on the interaction strength. Our minimal model offers a unified framework to understand the emergence of both fluctuating and long range pair density waves in realistic systems.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

FAIR principles for AI models with a practical application for accelerated high energy diffraction microscopy

Abstract A concise and measurable set of FAIR (Findable, Accessible, Interoperable and Reusable) principles for scientific data is transforming the state-of-practice for data management and stewardship, supporting and enabling discovery and innovation. Learning from this initiative, and acknowledging the impact of artificial intelligence (AI) in the practice of science and engineering, we introduce a set of practical, concise, and measurable FAIR principles for AI models. We showcase how to create and share FAIR data and AI models within a unified computational framework combining the following elements: the Advanced Photon Source at Argonne National Laboratory, the Materials Data Facility, the Data and Learning Hub for Science, and funcX, and the Argonne Leadership Computing Facility (ALCF), in particular the ThetaGPU supercomputer and the SambaNova DataScale ® system at the ALCF AI Testbed. We describe how this domain-agnostic computational framework may be harnessed to enable autonomous AI-driven discovery.

47 OTHER INSTRUMENTATION↗