Search NASA⌕ Search

SEARCH · Search NASA

Results for “Accuracy and stability”

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.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Metasurface holographic optical traps for ultracold atoms

We propose metasurface holograms as a novel platform to generate optical trap arrays for cold atoms with high quality, efficiency, and thermal stability. We developed design and fabrication methods to create dielectric, phase-only metasurface holograms based on titanium dioxide. We experimentally demonstrated optical trap arrays of various geometries, including periodic and aperiodic configurations with dimensions ranging from 1D to 3D and up to a few hundred trap sites. We characterized the performance of the holographic metasurfaces in terms of the positioning accuracy, size and intensity uniformity of the generated traps, and power handling capability of the dielectric metasurfaces. Our proposed platform has great potential for enabling fundamental studies of quantum many-body physics, and quantum simulation and computation tasks. The compact form factor, passive nature, good power handling capability, and scalability of generating high-quality, large-scale arrays also make the metasurface platform uniquely suitable for realizing field-deployable devices and systems based on cold atoms.

42 ENGINEERING↗
DOE OSTI2020

Assessment of software methods for estimating protein-protein relative binding affinities

A growing number of computational tools have been developed to accurately and rapidly predict the impact of amino acid mutations on protein-protein relative binding affinities. Such tools have many applications, for example, designing new drugs and studying evolutionary mechanisms. In the search for accuracy, many of these methods employ expensive yet rigorous molecular dynamics simulations. By contrast, non-rigorous methods use less exhaustive statistical mechanics, allowing for more efficient calculations. However, it is unclear if such methods retain enough accuracy to replace rigorous methods in binding affinity calculations. This trade-off between accuracy and computational expense makes it difficult to determine the best method for a particular system or study. Here, eight non-rigorous computational methods were assessed using eight antibody-antigen and eight non-antibody-antigen complexes for their ability to accurately predict relative binding affinities (ΔΔG) for 654 single mutations. In addition to assessing accuracy, we analyzed the CPU cost and performance for each method using a variety of physico-chemical structural features. This allowed us to posit scenarios in which each method may be best utilized. Most methods performed worse when applied to antibody-antigen complexes compared to non-antibody-antigen complexes. Rosetta-based JayZ and EasyE methods classified mutations as destabilizing (ΔΔG < -0.5 kcal/mol) with high (83–98%) accuracy and a relatively low computational cost for non-antibody-antigen complexes. Some of the most accurate results for antibody-antigen systems came from combining molecular dynamics with FoldX with a correlation coefficient (r) of 0.46, but this was also the most computationally expensive method. Overall, our results suggest these methods can be used to quickly and accurately predict stabilizing versus destabilizing mutations but are less accurate at predicting actual binding affinities. This study highlights the need for continued development of reliable, accessible, and reproducible methods for predicting binding affinities in antibody-antigen proteins and provides a recipe for using current methods.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Consistent coupling algorithms for coupled core-edge simulations of plasma turbulence

Two schemes for coupling gyrokinetic simulations of microturbulence in tokamaks are proposed. The first scheme is based on an additive Schwarz domain decomposition. In this work, we show that, because the goal of turbulence is long-time averages of the dynamics rather than temporal accuracy, the iteration to self-consistency across domains, which is typically required by Schwarz schemes, can be avoided, thereby accelerating the computation. Second, we propose a coupling scheme that relies entirely on the addition of source terms, leaving the boundary conditions arbitrary. The practical motivations for such a scheme are discussed, and forms of the source terms that ensure consistency and stability are derived. The schemes are tested on a nonlinear, one-dimensional model problem, and the first scheme is further tested on the Hasegawa–Wakatani model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Hydrodynamic Modelling for Tidal Energy Kites: Cooperative Research and Development Final Report, CRADA Number CRD-24-30123

The primary goal of the work is to improve accuracy of hydrodynamic loads acting on the lifting surface of the kite turbine due to complex air-water-lifting body interaction in a low-order numerical model using high-fidelity numerical input. The result of this study will help the Participant better design control algorithms for the kite turbine so that the turbine can harvest more energy while maintaining stability of the platform as well as its reliability. The use of hydrodynamic coefficients/load components from computational fluid dynamic simulation will inform better inputs for a medium-fidelity dynamic model (specifically an OrcaFlex model) which is intended for use in rapid design iterations in the design process.

16 TIDAL AND WAVE POWER↗
DOE OSTI2023

Measuring qubit stability in a gate-based NISQ hardware processor

Some of the most problematic issues that limit the implementation of applications on Noisy Intermediate Scale Quantum (NISQ) machines are the adverse impacts of both incoherent and coherent errors. We conducted an in-depth study of coherent errors on a quantum hardware platform using a transverse field Ising model Hamiltonian as a sample user application. We report here on the results from these computations using several error mitigation protocols that profile these errors and provide an indication of the hardware qubit stability. Through a detailed set of measurements we identify inter-day and intra-day qubit calibration drift and the impacts of quantum circuit placement on groups of qubits in different physical locations on the processor. This paper also discusses how these measurements can provide a better understanding of these types of errors and how they may improve efforts to validate the accuracy of quantum computations.

Yeter-Aydeniz, Kübra↗
DOE OSTI2026

A Fast and Accurate Reduced-Order Model for High-Intensity Transferred Arc Discharges

Arc discharges are widely used in welding, plasma smelting, and other industrial processes, where variations in operating conditions strongly affect arc stability, temperature distribution, and energy transfer. Accurate modeling of these phenomena typically requires computationally expensive high-fidelity simulations. This study presents a hierarchy of three arc discharge models with progressively reduced physical fidelity. The high-fidelity model provides a fully physics-resolved reference, the reduced-order model reproduces the dominant thermal and flow characteristics of the arc with reasonable accuracy, and the Elenbaas-Heller model captures key trends in a simplified, rapid formulation. This hierarchy demonstrates that reduced-order model can effectively balance predictive fidelity and computational efficiency, providing practical tools for arc simulation and parametric studies.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Training neural networks using Metropolis Monte Carlo and an adaptive variant

Abstract We examine the zero-temperature Metropolis Monte Carlo (MC) algorithm as a tool for training a neural network by minimizing a loss function. We find that, as expected on theoretical grounds and shown empirically by other authors, Metropolis MC can train a neural net with an accuracy comparable to that of gradient descent (GD), if not necessarily as quickly. The Metropolis algorithm does not fail automatically when the number of parameters of a neural network is large. It can fail when a neural network’s structure or neuron activations are strongly heterogenous, and we introduce an adaptive Monte Carlo algorithm (aMC) to overcome these limitations. The intrinsic stochasticity and numerical stability of the MC method allow aMC to train deep neural networks and recurrent neural networks in which the gradient is too small or too large to allow training by GD. MC methods offer a complement to gradient-based methods for training neural networks, allowing access to a distinct set of network architectures and principles.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Resolving the Solvation Structure and Transport Properties of Aqueous Zinc Electrolytes from Salt-in-Water to Water-in-Salt Using Neural Network Potential

Zn Cl 2 solutions are promising electrolytes for aqueous zinc-ion batteries. Here, we report a joint computational and experimental study of the structural and dynamic properties of aqueous Zn Cl 2 electrolytes with concentrations ranging from salt-in-water to water-in-salt (WIS). By developing a neural network potential (NNP) model, we perform molecular dynamics (MD) simulations with accuracy but at much larger lengths and longer timescales. The NNP predicted structures are validated by the structure factors measured by X-ray total scattering experiments. The MD trajectories provide a comprehensive and quantitative picture of the Zn 2 + solvation shell structures. Additionally, we find that the O − H covalent bonds in water are strengthened with increasing salt concentration, thus expanding the electrochemical stability window of aqueous electrolytes. In terms of dynamic properties, the calculated and experimentally measured conductivities are in good agreement. Through the analysis of the calculated cation transference number, we propose a three-stage charge carrier transport mechanism with increasing concentration: independent ion transport, strongly correlated ion transport, and small positive charge carrier diffusion through negatively charged polymeric clusters. Our study provides fundamental atomic scale insights into the structure and transport properties of the Zn Cl 2 electrolyte that can aid the optimization and development of WIS electrolytes. Published by the American Physical Society 2025

25 ENERGY STORAGE↗
DOE OSTI2025

Partitioned Quantum Subspace Expansion

We present an iterative generalisation of the quantum subspace expansion algorithm used with a Krylov basis. The iterative construction connects a sequence of subspaces via their lowest energy states. Diagonalising a Hamiltonian in a given Krylov subspace requires the same quantum resources in both the single step and sequential cases. We propose a variance-based criterion for determining a good iterative sequence and provide numerical evidence that these good sequences display improved numerical stability over a single step in the presence of finite sampling noise. Implementing the generalisation requires additional classical processing with a polynomial overhead in the subspace dimension. By exchanging quantum circuit depth for additional measurements the quantum subspace expansion algorithm appears to be an approach suited to near term or early error-corrected quantum hardware. Our work suggests that the numerical instability limiting the accuracy of this approach can be substantially alleviated in a parameter-free way.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Modeling and Simulation of Inrush Currents in Harmonic Domain

Modeling and simulation capabilities are critical to the stability analysis and evaluation of power distribution systems, with respect to the emphasis on resiliency, microgrids, and distributed energy resources. In this paper, a computational method in the harmonic domain is proposed for the periodic steady-state analysis of the nonlinear inrush current phenomenon. The efficient inrush calculation facilitates the predictions of current amplitudes for the power system operation and control. To demonstrate the accuracy and efficiency, simulation results in the harmonic domain are compared with results from PSCAD in an electromagnetic timescale, as well as the authors’ previous works in the frequency-domain. Impacts of the settings of both offset flux and interested harmonic order are discussed. In addition, within the proposed harmonic-domain method, a general approach that utilizes the discrete Fourier transform to obtain the response of a nonlinear device from a stimulus represented in the frequency-domain is utilized. This method can also be extended to perform the transient analysis in future, using trapezoidal rule for the integration.

Xie, Jing↗
DOE OSTI2022

Deciphering Nb 98 β decay with the Modular Total Absorption Spectrometer at ORNL

An assessment done under the auspices of the Organization for Economic Co-operation and Developement Nuclear Energy Agency (OECD-NEA) in 2007 suggested that the β decays of many abundantly produced fission products in nuclear reactors may be incomplete. In this assessment, the fission product 98 Nb was assigned the highest priority for study by total absorption spectroscopy due to its large cumulative fission branching fraction and because the β-decay data from several experiments are discrepant. To obtain the complete β-decay feeding pattern of 98 Nb and determine the impact on the average γ energy per 98 Nb β decay and v¯e emission calculations. The complete 98 Nb β-decay feeding pattern includes ground-state to ground-state β feeding and direct β feeding to the 0 + first-excited state (both have no associated γ rays), and the ground-state to excited-state β transitions followed by γ transitions to the ground state of the daughter nucleus, 98 Mo. The complete β-decay intensities of 98 Nb were measured with the Modular Total Absorption Spectrometer at Oak Ridge National Laboratory (ORNL). Here, the 98 Nb was produced by the β decay of mass 98 fission fragments at ORNL's On-Line Test Facility (OLTF) using proton-induced fission of 238 U. We find that changes to the current ENSDF assessment of 98 Nb β-decay intensity are required. We report improved uncertainties for the β-decay feeding values and report new β feedings to high-energy levels in 98 Mo. A more complete 98 Nb β-feeding pattern with improved accuracy and precision is offered. The impacts of the measured changes to the 98 Nb β-feeding pattern on both reactor decay heat calculations and predicted detection rates of reactor v¯e are presented. The Modular Total Absorption Spectrometer measurements of 98 Nb demonstrate the importance of reexamining and remeasuring complex β-decaying fission products with total absorption spectroscopy, including nuclei very near β stability.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Simulation of Multiphase Flow and Poromechanical Effects Around Injection Wells in CO 2 Storage Sites

In geological CO 2 storage operations, wellbore deformations and leakage pathways formations can occur around injection and abandoned wells subjected to high rates and long-term CO 2 injection. To guide engineering design and prevent CO 2 leakage risks, a full understanding of the underlying physics and robust numerical models is necessary to evaluate the response of underground formations in the near wellbore region and in the reservoir. In this study, a multi-scale and multi-physics open-source simulator (GEOS) is used to simulate multiphase flow and poromechanical deformations over time in three dimensions. The governing equations for mechanical deformations of the rock body and multiphase compositional fluid flow within the rock matrix are solved with a fully coupled finite element and finite volume approach. The Drucker–Prager model with friction hardening is applied to simulate elastoplastic deformation and a multiphase fluid model with power-law correlations for relative permeability is used to model the migration of CO 2 plume, which are coupled with numerical implicit scheme. Simulation results are verified against multiple analytical solutions for multiphase flow and wellbore problems, thus demonstrating the accuracy of this advanced simulator. In two engineering applications, here we highlight the impact of elastoplastic deformation and coupled modeling for assessing induced displacements and stress perturbations, which are more pronounced in the near wellbore regions. This work focuses on short-term processes in the vicinity of injection wells where stress evolutions, rock deformations and multiphase compositional flow and transport are simulated jointly to ensure wellbore stability and prevent damage. This fully coupled geomechanical model can simulate multiphase flow and any associated poromechanical effects within the CO 2 storage site and in the surrounding formations. Such a large-scale, long-term, multi-physics simulation model is useful in many ways: it can guide operational decisions for CO 2 injection, assess the containment potential and risks of a site, and analyze the wellbore stability and integrity during and after CO 2 injection.

58 GEOSCIENCES↗
DOE OSTI2022

Evaluating Grid Strength under Uncertain Renewable Generation

The increasing displacement of synchronous generators with renewable resources such as wind and solar via power electronic interfaces causes a reduction in short-circuit strength and weak grid issues. The variation and uncertainty of renewable energy increase challenges for identifying weak grid conditions. This paper proposes an efficient method to analyze the impact of uncertain renewable energy on grid strength. The proposed method uses the probabilistic collocation method (PCM) to approximate the results of grid strength assessment under uncertain renewable generation, in order to reduce computational burden without compromising result accuracy when compared with traditional Monte Carlo simulation (MCS). To improve the accuracy of the approximation results, the proposed method integrates the K-means clustering technique with PCM to select the approximation samples of input variables. The efficacy of the proposed method is demonstrated by comparison with MCS on the modified IEEE 9-bus system and modified IEEE 39-bus system with multiple renewable generators.

grid strength↗
DOE OSTI2022

An adaptive scalable fully implicit algorithm based on stabilized finite element for reduced visco-resistive MHD

The magnetohydrodynamics (MHD) equations are continuum models used in the study of a wide range of plasma physics systems, including the evolution of complex plasma dynamics in tokamak disruptions. However, efficient numerical solution methods for MHD are extremely challenging due to disparate time and length scales, strong hyperbolic phenomena, and nonlinearity. Additionally, therefore the development of scalable, implicit MHD algorithms and high-resolution adaptive mesh refinement strategies is of considerable importance. In this work, we develop a high-order stabilized finite-element algorithm for the reduced visco-resistive MHD equations based on the MFEM finite element library (mfem.org). The scheme is fully implicit, solved with the Jacobian-free Newton-Krylov (JFNK) method with a physics-based preconditioning strategy. Our preconditioning strategy is a generalization of the physics-based preconditioning methods in Chacón et al. (2002) to adaptive, stabilized finite elements. Algebraic multigrid methods are used to invert sub-block operators to achieve scalability. A parallel adaptive mesh refinement scheme with dynamic load-balancing is implemented to efficiently resolve the multi-scale spatial features of the system. Our implementation uses the MFEM framework, which provides arbitrary-order polynomials and flexible adaptive conforming and non-conforming meshes capabilities. Results demonstrate the accuracy, efficiency, and scalability of the implicit scheme in the presence of large scale disparity. The potential of the AMR approach is demonstrated on an island coalescence problem in the high Lundquist-number regime (≥ 10 7 ) with the successful resolution of plasmoid instabilities and thin current sheets.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2024

Differentiable modeling and optimization of non-aqueous Li-based battery electrolyte solutions using geometric deep learning

Electrolytes play a critical role in designing next-generation battery systems, by allowing efficient ion transfer, preventing charge transfer, and stabilizing electrode-electrolyte interfaces. In this work, we develop a differentiable geometric deep learning (GDL) model for chemical mixtures, DiffMix, which is applied in guiding robotic experimentation and optimization towards fast charging battery electrolytes. In particular, we extend mixture thermodynamic and transport laws by creating GDL-learnable physical coefficients. We evaluate our model with mixture thermodynamics and ion transport properties, where we show improved prediction accuracy and model robustness of Diff-Mix than its purely data-driven variants. Furthermore, with a robotic experimentation setup, Clio, we improve ionic conductivity of electrolytes by over 18.8% within 10 experimental steps, via differentiable optimization built on DiffMix gradients. By combining GDL, mixture physics laws, and robotic experimentation, DiffMix expands the predictive modeling methods for chemical mixtures and enables efficient optimization in large chemical spaces.

25 - ENERGY STORAGE↗
DOE OSTI2026

MULTI-FIDELITY MODELING AND UNCERTAINTY QUANTIFICATION OF INVERTER BASED RESOURCES IN INTEGRATED T&D SYSTEMS

Uncertainty quantification plays a pivotal role in improving the accuracy and reliability of inverter operation within modern power systems that are increasingly dominated by inverter-based resources (IBRs). IBRs, especially those operating under grid forming (GFM) control, rely heavily on a complex set of control parameters and system measurements to maintain voltage, frequency, and power balance. Traditional deterministic modeling approaches often fail to capture these parameter deviations, potentially resulting in suboptimal control actions, reduced system stability, or even instability under high penetration of IBRs. In this paper, we demonstrate the application of model calibration and uncertainty quantification (UQ) principles to an integrated transmission and distribution (T&D) model involving a GFM converter and provide a framework for prioritizing control improvements, guiding robust design, and informing adaptive strategies that can accommodate real-time variability in system conditions. The proposed approach could be valuable in enhancing the robustness of current and future power systems under increased IBR penetrations.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2024

Comparative Study of Data-Driven Area Inertia Estimation Approaches on WECC Power Systems

With the increasing integration of inverter-based resources into the power grid, there has been a notable reduction in system inertia, potentially compromising frequency stability. To assess the suitability of existing area inertia estimation techniques for real-world power systems, this paper presents a rigorous comparative analysis of system identification, measurement reconstruction, and electromechanical oscillation-based area inertia estimation methodologies, specifically applied to the large-scale and multi-area WECC 240-bus power system. Comprehensive results show that the system identification-based approach exhibits superior robustness and accuracy relative to its counterparts.

area inertia estimation↗