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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 1,225 records · Page 68
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Single Quadrupole Multiple Fragment Ion Monitoring Quantitative Mass Spectrometry

Single quadrupole mass spectrometry (MS) with enhanced in-source multiple fragment ion monitoring was designed to perform high sensitivity quantitative mass analyses. Enhanced in-source fragmentation amplifies fragmentation from traditional soft electrospray ionization producing fragment ions that have been found to be identical to those generated in tandem MS. We have combined enhanced in-source fragmentation data with criteria established by the European Union Commission Directive 2002/657/EC for electron ionization single quadrupole quantitative analysis to perform quantitative analyses. These experiments were performed on multiple types of complex samples that included a mixture of 50 standards, as well as cell and plasma extracts. The dynamic range for these quantitative analyses was comparable to triple quadrupole multiple reaction monitoring (MRM) analyses at up to 5 orders of magnitude with the cell and plasma extracts showing similar matrix effects across both platforms. Amino acid and fatty acid measurements performed from certified NIST 1950 plasma with isotopically labeled standards demonstrated accuracy in the range of 91–110% for the amino acids, 76–129% for the fatty acids, and good precision (coefficient of variation <10%). To enhance specificity, a newly developed correlated ion monitoring algorithm was designed to facilitate these analyses. This algorithm autonomously processes, aligns, filters, and compiles multiple ions within one chromatogram enabling both precursor and in-source fragment ions to be correlated within a single chromatogram, also enabling the detection of coeluting species based on precursor and fragment ion ratios. Single quadrupole instrumentation can provide MRM level quantitative performance by monitoring/correlating precursor and fragment ions facilitating high sensitivity analysis on existing single quadrupole instrumentation that are generally inexpensive, easy to operate, and technically less complex.

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

OptimiSM v.0.0.1

SAND2021-15062 O OptimiSM is a library for solving solid mechanics problems and for rapid prototyping of computational solid mechanics research ideas. It was originally created to facilitate research and development of algorithms for contact mechanics. It is a realization of a philosophy that problems can be represented with variational least-action principles, even when there is history-dependent material behavior and contact. This opens the door to using powerful methods from non-convex optimization for solutions. The code was successful in its original purpose, but along the way, the authors realized that it could be of general use to the computational solid mechanics research community as an R&D platform. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Talamini, Brandon↗
DOE OSTI2021

Uranium Holdup Monitoring with Compton Imaging as Function of Depth and Mass

Material Control and Accountability (MC&A) programs track masses of materials flowing through production processes, where some material remains in process equipment as holdup. Quantification of these masses using gamma emissions typically involves usage of a well characterized radiation detector and assumptions of geometric configuration to constrain detection efficiencies, where the Generalized Geometry Holdup (GGH) method is often used. Uncertainties on the order of ±50% are observed, where the difficulties arise based on the asymmetric and gradient distributions of material that do not fall within the bounds of GGH. Gamma imagers provide a possible means to improve this geometric knowledge. This work describes the process used in creating a series of mass standards to aid the development of imaging algorithms for quantification.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2020

A hybrid calibration approach to Hertz-type contact parameters for discrete element models

This study aims at providing a hybrid calibration framework to estimate Hertz-type contact parameters (particle-scale shear modulus and Poisson ratio) for both two-dimensional and three-dimensional discrete element modelling (DEM). On the basis of statistically isotropic granular packings, a set of analytical formulae between macroscopic material parameters (Young modulus and Poisson ratio) and particle-scale Hertz-type contact parameters for granular systems are derived under small-strain isotropic stress conditions. However, the derived analytical solutions are only estimated values for general models. By viewing each DEM modelling as an implicit mathematical function taking the particle-level parameters as independent variables and employing the derived analytical solutions as the initial input parameters, an automatic iterative scheme is proposed to obtain the calibrated parameters with higher accuracies. Considering highly nonlinear features and discontinuities of the macro-micro relationship in Hertz-based discrete element models, the adaptive moment estimation algorithm is adopted in this study because of its capacity of dealing with noise gradients of cost functions. Here, the proposed method is validated with several numerical cases including randomly distributed monodisperse and polydisperse packings. Noticeable improvements in terms of calibration efficiency and accuracy have been made.

Constitutive law↗
DOE OSTI2025

Leveraging operator learning to accelerate convergence of the preconditioned conjugate gradient method

We propose a new deflation strategy to accelerate the convergence of the preconditioned conjugate gradient (PCG) method for solving parametric large-scale linear systems of equations. Unlike traditional deflation techniques that rely on eigenvector approximations or recycled Krylov subspaces, we generate the deflation subspaces using operator learning, specifically the Deep Operator Network (DeepONet). To this aim, we introduce two complementary approaches for assembling the deflation operators. The first approach approximates near-null space vectors of the discrete PDE operator using the basis functions learned by the DeepONet. The second approach directly leverages solutions predicted by the DeepONet. To further enhance convergence, we also propose several strategies for prescribing the sparsity pattern of the deflation operator. Here, a comprehensive set of numerical experiments encompassing steady-state, time-dependent, scalar, and vector-valued problems posed on both structured and unstructured geometries is presented and demonstrates the effectiveness of the proposed DeepONet-based deflated PCG method, as well as its generalization across a wide range of model parameters and problem resolutions.

Deflation↗
DOE OSTI2022

Machine learning-based optimization of air-cooled heat sinks

Machine learning-based models using Artificial Neural Network (ANN) and greedy search algorithm are used to optimize air-cooled parallel plate-finned heat sinks (PPFHSs) subjected to laminar flow over an extensive range of design parameters. Here, the thermal and hydraulic performances of PPFHSs are represented by heat transfer coefficient (h) and pressure drop (ΔP), respectively. Optimization objectives for PPFHS designs can vary from industry to industry depending on their design priorities. The present study proposes a novel and generalized optimization method that defines practical optimization objectives and provides an accurate optimization process to design effective PPFHSs for a wide range of industrial applications with different design requirements. Three optimization objectives are presented in this study: (i) the largest h PΔ, (ii) the largest h within a specified maximum allowed flow rate, and (iii) the lowest weight that maximizes h for operation within the maximum allowed flow rate. While the shortcoming of the first objective is demonstrated, the other two objectives are found to be suitable for designing effective heat sinks (HSs) across different applications. Results suggest a promising trend from the third objective to develop HSs with ~ 37-68% lower weight, 80-85% reduced ΔP, and negligible penalty in h compared with optimized HSs obtained from the second objective. However, since the third objective leads to HSs with thinner fins, structural analysis should be performed to ensure reliable operation of the HSs.

42 ENGINEERING↗
DOE OSTI2025

High-Throughput Discovery Illuminates Design Principles and Limits for Long-Lived Charged Species in Organic Electrolytes

The chemical stability of charged molecules in all-organic redox flow batteries (RFBs) is required for the prolonged operation of these devices. Molecular engineering and electrolyte optimization are used to mitigate parasitic reactions and extend the lifetimes of the charge carriers. However, how much can structural variation extend the lifetime? To probe this query, we designed a high-throughput kinetic study of the radical cation of N-methylphenothiazinium, guided by statistical sampling and learning algorithms. Using Argonne’s autonomous discovery facility, we conducted over 6,000 kinetic experiments with robotic sample preparation, parallel kinetic measurements, and machine learning inputs, testing 188 solvent molecules selected from a space of over 540 candidates from 11 chemical classes. Algorithmic selections guided us to stable solvent candidates, which were further tested in high concentration with and without supporting electrolyte. Our findings reveal the inherent difficulty of exceeding the current state of the art through solvent variation. The desired stability is statistically rare and poorly predictable. Among the many tested, only three solvents significantly outperformed our baseline, acetonitrile─and none by more than a factor of 3─suggesting a general challenge in achieving the necessary techno-economic targets. Furthermore, we suggest that self-discharge through solvent homolysis is the cause of the observed limitations. Several structural motifs contribute to >1,000 h half-life stability including molecular simplicity, symmetry, oxidation complement, and strategic fluorination. Importantly, this workflow establishes effective assays for diagnosing and predicting oxidative stress for highly stable liquid electrolytes in all batteries.

Batteries↗
DOE OSTI2024

Boundary Layer Structures Over the Northwest Atlantic Derived From Airborne High Spectral Resolution Lidar and Dropsonde Measurements During the ACTIVATE Campaign

The Planetary Boundary Layer height (PBLH) is essential for studying PBL and ocean-atmosphere interactions. Marine PBL is usually defined to include a mixed layer (ML) and a capping inversion layer. The ML height (MLH) estimated from the measurements of aerosol backscatter by a lidar was usually compared with PBLH determined from radiosondes/dropsondes in the past, as the PBLH is usually similar to MLH in nature. However, PBLH can be much greater than MLH for decoupled PBL. Here, in this study, we evaluate the retrieved MLH from an airborne lidar (HSRL-2) by utilizing 506 co-located dropsondes during the ACTIVATE field campaign over the Northwest Atlantic from 2020 to 2022. First, we define and determine the MLH and PBLH from the temperature and humidity profiles of each dropsonde, and find that the MLH values from HSRL-2 and dropsondes agree well with each other, with a coefficient of determination of 0.66 and median difference of 18 m. In contrast, the HSRL-2 MLH data do not correspond to dropsonde-derived PBLH, with a median difference of -47 m. Therefore, we modify the current operational and automated HSRL-2 wavelet-based algorithm for PBLH retrieval, decreasing the median difference significantly to -8 m. Further data analysis indicates that these conclusions remain the same for cases with higher or lower cloud fractions, and for decoupled PBLs. These results demonstrate the potential of using HSRL-2 aerosol backscatter data to estimate both marine MLH and PBLH and suggest that lidar-derived MLH should be compared with radiosonde/dropsonde-determined MLH (not PBLH) in general.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2022

Reduced models for ETG transport in the tokamak pedestal

This paper reports on the development of reduced models for electron temperature gradient (ETG) driven transport in the pedestal. Model development is enabled by a set of 61 nonlinear gyrokinetic simulations with input parameters taken from pedestals in a broad range of experimental scenarios. The simulation data have been consolidated in a new database for gyrokinetic simulation data, the multiscale gyrokinetic database (MGKDB), facilitating the analysis. The modeling approach may be considered a generalization of the standard quasilinear mixing length procedure. The parameter η, the ratio of the density to temperature gradient scale length, emerges as the key parameter for formulating an effective saturation rule. With a single order-unity fitting coefficient, the model achieves an error of 15%. A similar model for ETG particle flux is also described. We also present simple algebraic expressions for the transport informed by an algorithm for symbolic regression.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2025

An adaptive and stability-promoting layerwise training approach for sparse deep neural network architecture

This work presents a two-stage adaptive framework for progressively developing deep neural network (DNN) architectures that generalize well for a given training data set. In the first stage, a layerwise training approach is adopted where a new layer is added each time and trained independently by freezing parameters in the previous layers. We impose desirable structures on the DNN by employing manifold regularization, sparsity regularization, and physics-informed terms. We introduce a ε – δ – stability-promoting concept as a desirable property for a learning algorithm and show that employing manifold regularization yields a ε – δ stability-promoting algorithm. Further, we also derive the necessary conditions for the trainability of a newly added layer and investigate the training saturation problem. In the second stage of the algorithm (post-processing), a sequence of shallow networks is employed to extract information from the residual produced in the first stage, thereby improving the prediction accuracy. Numerical investigations on prototype regression and classification problems demonstrate that the proposed approach can outperform fully connected DNNs of the same size. Moreover, by equipping the physics-informed neural network (PINN) with the proposed adaptive architecture strategy to solve partial differential equations, we numerically show that adaptive PINNs not only are superior to standard PINNs but also produce interpretable hidden layers with provable stability. As a result, we also apply our architecture design strategy to solve inverse problems governed by elliptic partial differential equations.

42 ENGINEERING↗
DOE OSTI2025

Computing Nonequilibrium Responses with Score-Shifted Stochastic Differential Equations

Using equilibrium fluctuations to understand the response of a physical system to an externally imposed perturbation is the basis for linear response theory, which is widely used to interpret experiments and shed light on microscopic dynamics. For nonequilibrium systems, perturbations cannot be interpreted simply by monitoring fluctuations in a conjugate observable and general response results rely on path ensemble averaging. Furthermore, these techniques do not apply to perturbations that affect the diffusion tensor in a stochastic system. Here, we introduce an “effective” physical process that represents the diffusion perturbed dynamics and enables accurate calculations of responses to a change in the diffusion. Interestingly, the effective dynamics contain an additional drift involving the instantaneous “score” of the system, and we leverage score matching algorithms to carry out nonequilibrium response calculations on systems for which the exact stationary distribution is unknown.

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

Rolling Horizon Based Temporal Decomposition for the Offline Pickup and Delivery Problem with Time Windows

The offline pickup and delivery problem with time windows (PDPTW) is a classical combinatorial optimization problem in the transportation community, which has proven to be very challenging computationally. Due to the complexity of the problem, practical problem instances can be solved only via heuristics, which trade-off solution quality for computational tractability. Among the various heuristics, a common strategy is problem decomposition, that is, the reduction of a large-scale problem into a collection of smaller sub-problems, with spatial and temporal decompositions being two natural approaches. While spatial decomposition has been successful in certain settings, effective temporal decomposition has been challenging due to the difficulty of stitching together the sub-problem solutions across the decomposition boundaries. In this work, we introduce a novel temporal decomposition scheme for solving a class of PDPTWs that have narrow time windows, for which it is able to provide both fast and high-quality solutions. We utilize techniques that have been popularized recently in the context of online dial-a-ride problems along with the general idea of rolling horizon optimization. To the best of our knowledge, this is the first attempt to solve offline PDPTWs using such an approach. To show the performance and scalability of our framework, we use the optimization of paratransit services as a motivating example. Due to the lack of benchmark solvers similar to ours (i.e., temporal decomposition with an online solver), we compare our results with an offline heuristic algorithm using Google OR-Tools. In smaller problem instances (with an average of 129 requests per instance), the baseline approach is as competitive as our framework. However, in larger problem instances (approximately 2,500 requests per instance), our framework is more scalable and can provide good solutions to problem instances of varying degrees of difficulty, while the baseline algorithm often fails to find a feasible solution within comparable compute times.

Kim, Youngseo↗
DOE OSTI2024

Augmented Human Analysis (AHA)

Radio frequency (RF) signal monitoring generally emphasizes intentionally generated signals, such as WiFi, Bluetooth, or cellular transmissions. However, electronic devices also produce unintended radiated emissions (UREs), which could also be useful in RF spectrum analysis. In either case, deriving intelligence from RF signals is typically a human-intensive process requiring significant domain knowledge. In the Augmented Human Analysis (AHA) project, we investigate the utility of dimensionally aligned signal projection (DASP) and machine learning (ML) algorithms for accelerating RF analysis workflows. We find that while DASP algorithms can indeed highlight signal characteristics relevant for classification tasks, the choice of algorithmic hyperparameters greatly affects performance. To address this challenge, we evaluate the quality of DASP outputs using the silhouette score, which measures how well data points cluster; high silhouette scores indicate good clustering, and thus good hyperparameter values. This approach is critical for machine learning pipelines as the DASP parameters cannot be directly optimized during model training. By identifying good DASP parameters, and thus good DASP outputs, as a preprocessing step, we can decrease the amount of effort required for downstream ML model training. We demonstrate our workflow using a dataset of UREs from common household devices, showing that even without the aid of ML, proper selection of DASP parameters enables clustering by device type.

42 ENGINEERING↗
DOE OSTI2026

FullWave — A Full Wave Parallel Code for Modeling RF Fields in Hot Tokamak Plasma

FullWave is a computer code that simulates how radio-frequency (RF) waves travel and deposit energy in the hot plasma inside a fusion reactor. RF waves are used to heat the plasma and drive electrical current, which is essential for sustaining fusion reactions. The code uses a new algorithm that can handle much finer spatial detail than previous codes — more than 100 times finer — while running efficiently on national supercomputers. It incorporates a detailed physics model that captures subtle kinetic effects important for accurate prediction of wave behavior. Under this project, FullWave was extended to cover multiple RF frequency ranges relevant to present and future tokamaks, and validated against experimental parameters from the DIII-D tokamak at General Atomics. Results were published in peer-reviewed journal articles.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2026

Improving the Confidence in Retrievals of Vertical Distributions of Cloud Condensation Nuclei Number Concentration from ARM Supported by Aircraft In Situ Observations

Accurate quantification of the vertical distribution of cloud condensation nuclei (CCN) number concentrations is critical for improving our understanding of aerosol–cloud interactions. Ground-based Raman lidars operated by the Atmospheric Radiation Measurement (ARM) program, together with surface CCN measurements, are used to retrieve vertically resolved CCN number concentrations (Retrieved Number concentration of CCN, RNCCN). These retrievals rely on several assumptions, including that aerosol composition is vertically homogeneous. To assess this assumption, we developed and tested a framework to infer the dominant aerosol classes/types at different altitudes. This was done by applying a k-Nearest-Neighbors (kNN) algorithm to lidar ratio and linear depolarization ratio measurements from Raman lidar. We evaluated the framework using aircraft aerosol and CCN measurements from the ARM Holistic Interactions of Shallow Clouds, Aerosols, and Land Ecosystems (HI-SCALE) field campaign. The results show that RNCCN performance degrades as vertical aerosol complexity increases, i.e., RNCCN agrees with the aircraft CCN in vertically homogeneous conditions, but closure decreases in layered aerosol structures. To generalize beyond individual examples, we introduce a metric (heterogeneity index) that quantifies the vertical complexity by assessing the variation of inferred aerosol classes/types. Case-level statistics show a tendency for RNCCN and aircraft differences to increase with this metric. By detecting retrievals that are likely compromised by aerosol vertical heterogeneity, the proposed framework improves the interpretability and effective use of RNCCN used for long-term evaluation of models and aerosol–cloud interactions.

Tian, Jingjing↗
DOE OSTI2020

Space–time reduced order model for large-scale linear dynamical systems with application to Boltzmann transport problems

A classical reduced order model for dynamical problems involves spatial reduction of the problem size. However, temporal reduction accompanied by the spatial reduction can further reduce the problem size without losing much accuracy, which results in a considerably more speed-up than the spatial reduction only. Recently, a novel space–time reduced order model for dynamical problems has been developed [17], where the space–time reduced order model shows an order of a hundred speed-up with a relative error of 10 –4 for small academic problems. However, in order for the method to be applicable to a large-scale problem, an efficient space–time reduced basis construction algorithm needs to be developed. Here we present the incremental space–time reduced basis construction algorithm. The incremental algorithm is fully parallel and scalable. Additionally, the block structure in the space–time reduced basis is exploited, which enables the avoidance of constructing the reduced space–time basis. These novel techniques are applied to a large-scale particle transport simulation with million and billion degrees of freedom. The numerical example shows that the algorithm is scalable and practical. Also, it achieves a tremendous speed-up, maintaining a good accuracy. Finally, error bounds for space-only and space–time reduced order models are derived.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Machine learning enabled lineshape analysis in optical two-dimensional coherent spectroscopy

Optical two-dimensional (2D) coherent spectroscopy excels in studying coupling and dynamics in complex systems. The dynamical information can be learned from lineshape analysis to extract the corresponding linewidth. However, it is usually challenging to fit a 2D spectrum, especially when the homogeneous and inhomogeneous linewidths are comparable. We implemented a machine learning algorithm to analyze 2D spectra to retrieve homogeneous and inhomogeneous linewidths. The algorithm was trained using simulated 2D spectra with known linewidth values. The trained algorithm can analyze both simulated (not used in training) and experimental spectra to extract the homogeneous and inhomogeneous linewidths. Finally, this approach can be potentially applied to 2D spectra with more sophisticated spectral features.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2021

Performance of Compact Pulsed Thermal Imaging System for In-Service Applications. Pulsed thermal tomography nondestructive examination of additively manufactured reactor materials and components

Additive manufacturing (AM) is an emerging method for cost-efficient fabrication of complex topology nuclear reactor parts from high-strength corrosion resistance alloys, such as stainless steel and Inconel. AM of metallic structures for nuclear energy applications is currently based on laser powder bed fusion (LPBF) process, which has the capability of melting metallic powder and net shaping the structures with relatively high precision. Some of the challenges with using LPBF method for nuclear manufacturing include the possibility of introducing pores into metallic structures. Integrity of AM structures needs to be evaluated nondestructively because material flaws could lead to premature failures due to creep in high temperature nuclear reactor environment. Currently, there exist limited capabilities to evaluate actual AM structures nondestructively. Pulsed Thermography (PT) imaging provides a capability for non-destructive evaluation (NDE) of sub-surface defects in arbitrary size structures. The PT method is based on recording material surface temperature transients with infrared (IR) camera following thermal pulse delivered on material surface with flash light. The PT method has advantages for NDE of actual AM structures because the method involves one-sided non-contact measurements and fast processing of large sample areas captured in one image. The data cube of PT measurements consists of surface temperature taken at sequential time intervals T(x,y,t). Material defects can be detected either by analyzing the thermograms T(x,y,t) data cube, or by using thermal tomography (TT) algorithm to obtain 3D spatial reconstruction of thermal effusivity e(x,y,z). To reduce the cost and enable in-service NDE in spatially constrained environment, it is highly desirable to develop PT with compact and inexpensive IR camera. Following initial qualification of an AM component for deployment in a nuclear reactor, a compact PT system can also be used for in-service nondestructive evaluation (NDE) applications. However, data cube obtained with PT based on compact IR camera suffers from strong thermal noises and loss of features due to relatively low sampling rate. In this report we describe two unsupervised machine learning (ML) algorithms for enhancement of PT images obtained with compact IR camera. In one approach, we introduce Sparse Coding Discrete Cosine Transform (SC/DCT) algorithm to remove additive white Gaussian noise (AWGN) from spatial thermal effusivity reconstructions. In another approach we introduce a Spatial Temporal Denoised Thermal Source Separation (STDTSS) ML algorithm to process thermograms. The STDTSS algorithm consists of spatial and temporal denoising using Gaussian and Savitzky–Golay filtering, followed by the matrix decomposition using Principal Component Analysis (PCA), and Independent Component Analysis (ICA) to automatically detect flaws. In the work described in this report, we constructed a compact PT system using a relatively small and low-cost FLIR A65 camera, consisting on uncooled microbolometer detector. Performance of SC/DCT algorithm was demonstrated on enhancing TT images of Inconel 718 AM plate. Performance of the STDTSS methods was investigated using thermography data obtained from imaging stainless steel 316L specimens produced with LPBF method with imprinted calibrated porosity defects.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗