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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

Optical properties of a diamond NV color center from capped embedded multiconfigurational correlated wavefunction theory

Diamond defects are among the most promising qubits. Modeling their properties through accurate quantum mechanical simulations can further their development into robust units of information. We use the recently developed capped density functional embedding theory (capped-DFET) with the multiconfigurational n-electron valence second-order perturbation theory to characterize the electronic excitation energies for different spin manifolds of the well-characterized negatively charged substitutional N defect adjacent to a vacancy (V C ) in diamond (N C V C − ). We successfully reproduce vertical excitation energies for both triplet and singlet states of N C V C − with errors < 0.1 eV. Unlike other embedding methods, capped-DFET exhibits robust predictions that are approximately independent of the embedded cluster size: it only requires a cluster to contain the defect atoms and their nearest neighbors (as small as a 40-atom capped cluster). Furthermore, our method is free from slowly converging Coulomb interactions between charged defects, and thus also only weakly dependent on supercell size.

Chemistry↗
NASA NTRS2022

Unifying the Validation of Ambient Solar Wind Models

Progress in space weather research and awareness needs community-wide strategies and procedures to evaluate our modeling assets. Here we present the activities of the Ambient Solar Wind Validation Team embedded in the COSPAR ISWAT initiative. We aim to bridge the gap between model developers and end-users to provide the community with an assessment of the state-of-the-art in solar wind forecasting. To this end, we develop an open online platform for validating solar wind models by comparing their solutions with in situ spacecraft measurements. The online platform will allow the space weather community to test the quality of state-of-the-art solar wind models with unified metrics providing an unbiased assessment of progress over time. In this study, we propose a metadata architecture and recommend community-wide forecasting goals and validation metrics. We conclude with a status update of the online platform and outline future perspectives.

Space weather↗
DOE OSTI2024

Sequential Kalman tuning of the t -preconditioned Crank-Nicolson algorithm: efficient, adaptive and gradient-free inference for Bayesian inverse problems

Ensemble Kalman Inversion (EKI) has been proposed as an efficient method for the approximate solution of Bayesian inverse problems with expensive forward models. However, when applied to the Bayesian inverse problem EKI is only exact in the regime of Gaussian target measures and linear forward models. Here, in this work we propose embedding EKI and Flow Annealed Kalman Inversion, its normalizing flow (NF) preconditioned variant, within a Bayesian annealing scheme as part of an adaptive implementation of the t-preconditioned Crank-Nicolson (tpCN) sampler. The tpCN sampler differs from standard pCN in that its proposal is reversible with respect to the multivariate t-distribution. The more flexible tail behaviour allows for better adaptation to sampling from non-Gaussian targets. Within our Sequential Kalman Tuning (SKT) adaptation scheme, EKI is used to initialize and precondition the tpCN sampler for each annealed target. The subsequent tpCN iterations ensure particles are correctly distributed according to each annealed target, avoiding the accumulation of errors that would otherwise impact EKI. We demonstrate the performance of SKT for tpCN on three challenging numerical benchmarks, showing significant improvements in the rate of convergence compared to adaptation within standard SMC with importance weighted resampling at each temperature level, and compared to similar adaptive implementations of standard pCN. The SKT scheme applied to tpCN offers an efficient, practical solution for solving the Bayesian inverse problem when gradients of the forward model are not available. Code implementing the SKT schemes for tpCN is available at https://github.com/RichardGrumitt/KalmanMC.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1995

Analysis of a High-Lift Multi-Element Airfoil using a Navier-Stokes Code

A thin-layer Navier-Stokes code, CFL3D, was utilized to compute the flow over a high-lift multi-element airfoil. This study was conducted to improve the prediction of high-lift flowfields using various turbulence models and improved glidding techniques. An overset Chimera grid system is used to model the three element airfoil geometry. The effects of wind tunnel wall modeling, changes to the grid density and distribution, and embedded grids are discussed. Computed pressure and lift coefficients using Spalart-Allmaras, Baldwin-Barth, and Menter's kappa-omega - Shear Stress Transport (SST) turbulence models are compared with experimental data. The ability of CFL3D to predict the effects on lift coefficient due to changes in Reynolds number changes is also discussed.

Whitlock, Mark E.↗
DOE OSTI2025

Infrasonic directivity of monopole, dipole and bipole ground-surface reflected sources

Infrasound (acoustic waves below 20 Hz) can be used to detect, locate and quantify activity in the atmosphere such as volcanic eruptions and anthropogenic explosions. Attempts to quantify volcanic eruption parameters such as exit velocity, plume height and mass flow rate using infrasound data depend strongly on assumptions of the acoustic source type. Infrasonic sources may produce omnidirectional or directional wavefields, while propagation effects, such as interaction with topography, can induce further wavefield directivity that is measured by field instrumentation. Limited sampling of these wavefields can hinder our ability to infer the underlying source, and thus our understanding of the eruption characteristics. Equivalent sources are often used to represent acoustic source mechanisms and resultant wavefields. In this study, we review equivalent acoustic sources as they pertain to infrasonic scale and wavelengths commonly encountered in very local (⁠<5 km range) geophysical field deployments. We highlight the equivalent infrasonic bipole source that can be induced by ground-reflection of an elevated monopole; we are not aware of any prior infrasound studies that use the bipole source concept. We use analytical and numerical methods to explore source directivity of monopole, dipole and bipole ground-reflected sources at infrasonic frequencies as well as the additional directivity complications introduced by interactions with topography. We illustrate that for typical volcano-infrasound wavelengths, increasing height above the ground as well as increasing source frequency leads to increased wavefield directivity. Numerical modelling using a simple omnidirectional monopole source embedded in topography further illustrates that both horizontal and vertical infrasound directionality can be induced by topography at the distance scales appropriate for local volcano infrasound monitoring. Information summarized in this analytical and numerical exploration of infrasound directivity may be used to help guide future volcano-infrasound field deployments intended to estimate source parameters or quantify wavefield directivity. Analytic solutions for simple whole-space or half-space atmospheres provide useful formulations for planning or initially analysing geophysical field-scale experimental data; however, especially at very local distances from the source (⁠<5 km), 3-D simulations are necessary to account for complex topography commonly encountered in volcano-infrasound applications.

Infrasound↗
NASA NTRS2017

Earth Global Reference Atmospheric Model (Earth-GRAM) GRAM Virtual Meeting

What is Earth-GRAM? Provide monthly mean and standard deviation for any point in atmosphere; Monthly, Geographic, and Altitude Variation. Earth-GRAM is a C++ software package; Currently distributed as Earth-GRAM 2016. Atmospheric variables included: pressure, density, temperature, horizontal and vertical winds, speed of sound, and atmospheric constituents. Used by engineering community because of ability to create dispersions inatmosphere at a rapid runtime; Often embedded in trajectory simulation software. Not a forecast model. Does not readily capture localized atmospheric effects.

White, Patrick↗
NASA NTRS2005

Impact of Device Scaling on Deep Sub-micron Transistor Reliability: A Study of Reliability Trends using SRAM

As microelectronics are scaled in to the deep sub-micron regime, users of advanced technology CMOS, particularly in high-reliability applications, should reassess how scaling effects impact long-term reliability. An experimental based reliability study of industrial grade SRAMs, consisting of three different technology nodes, is proposed to substantiate current acceleration models for temperature and voltage life-stress relationships. This reliability study utilizes step-stress techniques to evaluate memory technologies (0.25mum, 0.15mum, and 0.13mum) embedded in many of today's high-reliability space/aerospace applications. Two acceleration modeling approaches are presented to relate experimental FIT calculations to Mfr's qualification data.

CMOS integrated circuits↗
NASA NTRS1999

The Circumstellar Environment of Low Mass Star Forming Regions

The final technical report of the NASA grant project is presented. The goals of the grant were to: (1) analyze the data from the Far-Infrared (FIR) Camera on board the Kuiper Airborne Observatory (KAO); (2) acquire additional data at other wavelengths for models and (4) to develop source models for the Young stellar objects (YSOs)under study. The complete Spectral Energy Distribution (SED) from 10 microns out to 1.3 mm for all sources being studied have been obtained. The FIR imaging data was processed to reveal the maximum angular resolution possible, which allows us to model the disk. To model the disk we have the high resolution millimeter interferometry data. In summary the results to date are: (1) the vast majority of embedded YSOs in Taurus are compact at 100 microns. The models mos consistent with our data and other observations are either dominated by disk emissions, or envelopes that have relatively steep density gradients; (2) the submillimeter/millimeter photometer suggests that models are very successful. Disk emission plays an important role and must be considered when predicting the overall emission. (3) in the two cases, where we seem to have extended emission, we have to investigate other possible source models than a Shu collapse.

Butner, Harold M.↗
DOE OSTI2025

Molecular property prediction for very large databases with natural language processing: a case study in ionic liquid design

The prospect of using artificial intelligence (AI) to accurately screen very large databases of compounds for multiple properties has yet to be realized. Here, we explore this possibility using ionic liquids (ILs) which offer unique physicochemical properties and excellent tunability, making them highly versatile solvents for various research applications. Screening millions of potential ILs for the best perfomance for use in specific tasks with experimental methods alone however, is impractical. Further, traditional’ physics-based computational chemistry is hindered by high computational cost. To address this challenge, we leverage a natural language processing (NLP)-based molecular embedding technique with advanced machine learning (ML) models to predict seven key IL properties: viscosity, density, ionic conductivity, surface tension, melting temperature, toxicity, and water solubility. Comprehensive datasets for these properties are obtained, then NLP featurization with Mol2vec is compared with other featurization techniques such as 2D Morgan fingerprints, and 3D quantum chemistry-derived sigma profiles. NLP-based featurization exhibited the best predictive performance, achieving the highest R 2 and lowest RMSE values for all the studied IL properties. Further, we present case studies of how ILs might be screened using combined property criteria for practical cases – lignocellulosic biomass processing, CO 2 capture, and optimal electrolytes for batteries – screening a novel database of ∼10.6 million generated feasible ILs. The results introduce NLP as a powerful tool for engineering many designer solvents with desirable properties for task specific applications.

Mohan, Mood [Oak Ridge National Laboratory (ORNL),↗
DOE OSTI2024

Stau pairs from natural SUSY at high luminosity LHC

Natural supersymmetry (SUSY) with light Higgsinos is perhaps the most plausible of all weak scale SUSY models while a variety of motivations point to (right) tau sleptons as the lightest of all the sleptons. We examine a SUSY model line with rather light right staus embedded within natural SUSY. For light τ ˜ 1 of a few hundred GeV, the decays τ ˜ 1 → τ χ ˜ 1 , 2 0 and ν τ χ ˜ 1 − occur at comparable rates where the (Higgsino-like) χ ˜ 1 ± and χ ˜ 2 0 release only small visible energy: in this case, the expected τ + τ − + E T signature is diminished from the usual expectations due to the presence of the nearly invisible decay mode τ ˜ 1 → ν τ χ ˜ 1 − . However, once m τ ˜ 1 ≳ m ( b i n o ) , decays to binos such as τ ˜ 1 → τ χ ˜ 3 0 open up where χ ˜ 3 0 decays to Higgsinos plus W ± , Z 0 , and h at comparable rates. For these heavier staus, the stau pair production gives rise to diboson + E T events, which may contain 0, 1, or 2 additional hard τ leptons. From these considerations, we examine the potential for future discovery of tau-slepton pair production at a high-luminosity LHC. While we do not find a 5 σ HL-LHC discovery reach for 3000 fb − 1 , we do find a 95% CL exclusion reach, ranging between m τ ˜ 1 : 100 – 450 GeV for m χ ˜ 1 0 ∼ 100 GeV . This latter reach disappears for m χ ˜ 1 0 ≳ 200 GeV . Published by the American Physical Society 2024

Astronomy & Astrophysics↗
DOE OSTI2024

Dynamic Graph Sequence Data from Simulated Neutron Reflectometry Measurements

This dataset comprises dynamic graph sequences derived from simulated in-situ neutron reflectometry measurements, capturing the gradual evolution of a layer structure over time. Each graph sequence represents a synthetic sample, with node features detailing the scattering vector and corresponding reflectivity measurements, while adjacency matrices have corresponding reference material parameters attached as metadata. The dataset spans multiple sets, each with a different number of sequences, offering a comprehensive basis for training models that handle dynamic input sequences with embedded physics. This dataset is particularly suited for tackling inverse problems with hidden physical states that evolve over time, challenges that are typically difficult to address using conventional iterative fitting methods.

36 MATERIALS SCIENCE↗
DOE OSTI2026

XMark: Reliable Multi-Bit Watermarking for LLM-Generated Texts

Multi-bit watermarking has emerged as a promising solution for embedding imperceptible binary messages into Large Language Model (LLM)-generated text, enabling reliable attribution and tracing of malicious usage of LLMs. Despite recent progress, existing methods still face key limitations: some become computationally infeasible for large messages, while others suffer from a poor trade-off between text quality and decoding accuracy. Moreover, the decoding accuracy of existing methods drops significantly when the number of tokens in the generated text is limited, a condition that frequently arises in practical usage. To address these challenges, we propose XMark, a novel method for encoding and decoding binary messages in LLM-generated texts. The unique design of XMark’s encoder produces a less distorted logit distribution for watermarked token generation, preserving text quality, and also enables its tailored decoder to reliably recover the encoded message with limited tokens. Extensive experiments across diverse downstream tasks show that XMark significantly improves decoding accuracy while preserving the quality of watermarked text, outperforming prior methods. The code will be made publicly available upon acceptance.

Xu, Jiahao [University of Nevada, Reno]↗
DOE OSTI2024

MULTI-LEADER: MULTI-source LEarning-Accelerated Design of high-Efficiency multi-stage compRessor (Final Technical Report)

The objective of MULTI-LEADER is to cut design costs by 80% while generating more energy-efficient designs of multi-stage compressors by developing and implementing novel machine learning (ML) techniques, which enable faster and fewer design iterations, improved solver performance, and concurrent multi-disciplinary design. Current industrial practices for the design of multi-stage compressors involve simulation-based design optimization with successive levels of model fidelity, iteratively evaluated between distinct disciplines, one stage at a time to tackle the high dimensional design variations. This project addresses these key design challenges: (1) concurrent optimization of multiple stages under many non-linear constraints; (2) multitude of evaluation of high-fidelity and expensive solvers and their gradients during optimization convergence in high-dimensional design; (3) multi-disciplinary design to maximize aerodynamic performance while guaranteeing structural integrity and additive manufacturability; (4) utilization of multiple fidelity of solvers with disparate parameterization and modeling assumptions. MULTI-LEADER achieved more than 5x speed up in detailed design of more energy-efficient compressors via these machine learning (ML) innovations: (i) rapid design surrogates by multi-source learning from diverse fidelities across multiple disciplines, (ii) physics-constrained data-augmented modeling for improved empiricism, (iii) generative manifold embedding for high dimensional concurrent design without gradient information; (iv) budget-constrained fidelity-adaptive sampling towards fewer design iterations.

33 ADVANCED PROPULSION SYSTEMS↗
NASA NTRS1985

Modeling the effects of latitudinal gradients in stellar winds, with application to the solar wind

A steady, axisymmetric, quasi-radial, global model previously developed for stellar winds with embedded magnetic fields has been extended to include latitudinal gradient effects on the azimuthal velocity and magnetic field. The linear results at large radii are presented for large-amplitude latitudinal variations in the radial magnetic field, mass loss rate, and radial velocity of the wind. The magnetohydrodynamic (MHD) equations predict meridional flows that develop naturally from internal magnetic stresses. The flows open flux tubes in the star's equatorial plane, redistributing mass and magnetic flux as a function of stellar latitude. The plasma spins up to conserve angular momentum in fields and plasma. The results are generally applicable to stellar winds (including radiatively driven winds), provided that the internal structure is not dominated by rotation. The asymptotic solutions do not explicitly depend on the form of the energy equation, although the assumed O(1) state which drives these solutions depends on the deposition of energy and momentum throughout the wind.

Nerney, S.↗
NASA NTRS1987

Microwave characterization and modeling of GaAs/AlGaAs heterojunction bipolar transistors

The characterization and modeling of a microwave GaAs/AlGaAs heterojunction Bipolar Transistor (HBT) are discussed. The de-embedded scattering parameters are used to derive a small signal lumped element equivalent circuit model using EEsof's Touchstone software package. Each element in the equivalent circuit model is shown to have its origin within the device. The model shows good agreement between the measured and modeled scattering parameters over a wide range of bias currents. Further, the MAG (maximum available power gain) and the h sub 21 (current gain) calculated from the measured data and those predicted by the model are also in good agreement. Consequently, the model should also be capable of predicting the f sub max and the f sub T of other HBTs.

Simons, Rainee N.↗
NASA NTRS1988

An improved version of NCOREL: A computer program for 3-D nonlinear supersonic potential flow computations

A computer code called NCOREL (for Nonconical Relaxation) has been developed to solve for supersonic full potential flows over complex geometries. The method first solves for the conical at the apex and then marches downstream in a spherical coordinate system. Implicit relaxation techniques are used to numerically solve the full potential equation at each subsequent crossflow plane. Many improvements have been made to the original code including more reliable numerics for computing wing-body flows with multiple embedded shocks, inlet flow through simulation, wake model and entropy corrections. Line relaxation or approximate factorization schemes are optionally available. Improved internal grid generation using analytic conformal mappings, supported by a simple geometric Harris wave drag input that was originally developed for panel methods and internal geometry package are some of the new features.

Siclari, Michael J.↗
NASA NTRS1993

Navier-Stokes simulation of external/internal transonic flow on the forebody/inlet of the AV-8B Harrier II

In this work, the computation of combined external/internal transonic flow on the complex forebody/inlet configuration of the AV-8B Harrier II is performed. The actual aircraft has been measured and its surface and surrounding domain, in which the fuselage and inlet have a common wall, have been described using structured grids. The 'thin-layer' Navier-Stokes equations were used to model the flow along with the Chimera embedded multi-block technique. A fully conservative, alternating direction implicit (ADI), approximately factored, partially fluxsplit algorithm was employed to perform the computation. Comparisons to some experimental wind tunnel data yielded good agreement for flow at zero incidence and angle of attack. The aim of this paper is to provide a methodology or computational tool for the numerical solution of complex external/internal flows.

Mysko, Stephen J.↗