Search NASA⌕ Search

SEARCH · Search NASA

Results for “embeddings”

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 91 records · Page 5
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Harmonic Infrared and Raman Spectra in Molecular Environments Using the Polarizable Embedding Model

We present a fully analytic approach to calculate infrared (IR) and Raman spectra of molecules embedded in complex molecular environments modeled using the fragment-based polarizable embedding (PE) model. We provide the theory for the calculation of analytic second-order geometric derivatives of molecular energies and first-order geometric derivatives of electric dipole moments and dipole–dipole polarizabilities within the PE model. The derivatives are implemented using a general open-ended response theory framework, thus allowing for an extension to higher-order derivatives. The embedding-potential parameters used to describe the environment in the PE model are derived through first-principles calculations, thus allowing a wide variety of systems to be modeled, including solvents, proteins, and other large and complex molecular environments. Here, we present proof-of-principle calculations of IR and Raman spectra of acetone in different solvents. This work is an important step toward calculating accurate vibrational spectra of molecules embedded in realistic environments.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

A graph embedding‐based approach for automatic cyber‐physical power system risk assessment to prevent and mitigate threats at scale

Abstract Power systems are facing an increasing number of cyber incidents, potentially leading to damaging consequences to both physical and cyber aspects. However, the development of analytical methods for the study of large‐scale power infrastructures as cyber‐physical systems is still in its early stages. Drawing inspiration from machine‐learning techniques, the authors introduce a method inspired by the principles of graph embedding that is tailored for quantitative risk assessment and the exploration of possible mitigation strategies of large‐scale cyber‐physical power systems. The primary advantage of the graph embedding approach lies in its ability to generate numerous random walks on a graph, simulating potential access paths. Meanwhile, it enables capturing high‐dimensional structures in low‐dimensional spaces, facilitating advanced machine‐learning applications, and ensuring scalability and adaptability for comprehensive network analysis. By employing this graph embedding‐based approach, the authors present a structured and methodical framework for risk assessment in cyber‐physical systems. The proposed graph embedding‐based risk analysis framework aims to provide a more insightful perspective on cyber‐physical risk assessment and situation awareness for power systems. To validate and demonstrate its applicability, the method has been tested on two cyber‐physical power system models: the Western System Coordinating Council (WSCC) 9‐Bus System and the Illinois 200‐Bus System , thereby showing its advantages in enhancing the accuracy of risk analysis and comprehensiveness of situational awareness.

Sun, Shining↗
DOE OSTI2022

Huzinaga projection embedding for efficient and accurate energies of systems with localized spin-densities

We demonstrate the accuracy and efficiency of the restricted open-shell and unrestricted formulation of the absolutely localized Huzinaga projection operator embedding method. Restricted open-shell and unrestricted Huzinaga projection embedding in the full system basis is formally exact to restricted open-shell and unrestricted Kohn–Sham density functional theory, respectively. By utilizing the absolutely localized basis, we significantly improve the efficiency of the method while maintaining high accuracy. Furthermore, the absolutely localized basis allows for high accuracy open-shell wave function methods to be embedded into a closed-shell density functional theory environment. The open-shell embedding method is shown to calculate electronic energies of a variety of systems to within 1 kcal/mol accuracy of the full system wave function result. For certain highly localized reactions, such as spin transition energies on transition metals, we find that very few atoms are necessary to include in the wave function region in order to achieve the desired accuracy. This extension further broadens the applicability of our absolutely localized Huzinaga level-shift projection operator method to include open-shell species. Here, we apply our method to several representative examples, such as spin splitting energies, catalysis on transition metals, and radical reactions.

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

Introducing the embedded random phase approximation: H 2 dissociative adsorption on Cu(111) as an exemplar

The random phase approximation (RPA) as a means of treating electron correlation recently has been shown to outperform standard density functional theory (DFT) approximations in a variety of cases. However, the computational cost of the RPA is substantially more than DFT, especially when aiming to study extended surfaces. Properly accounting for sufficient surface ensemble size, Brillouin zone sampling, and vacuum separation of periodic images in standard periodic-planewave-based DFT code raises the cost to achieve converged results. Here, we show that sub-system embedding schemes enable use of the RPA for modeling heterogeneous reactions at reduced computational cost. Further, we explore two different embedded RPA (emb-RPA) approaches, periodic emb-RPA and cluster emb-RPA. We use the (experimentally and theoretically) well-studied H 2 dissociative adsorption on Cu(111) as our exemplar, and first perform full periodic RPA calculations as a benchmark. The full RPA results match well the semi-empirical barrier fit to experimental observables and others derived from high-level computations, e.g., from recent embedded n-electron valence second order perturbation theory [Zhao et al., J. Chem. Theory Comput. 16(11), 7078–7088 (2020)] and quantum Monte Carlo [Doblhoff-Dier et al., J. Chem. Theory Comput. 13(7), 3208–3219 (2017)] simulations. Among the two emb-RPA approaches tested, the cluster emb-RPA accurately reproduces the energy profile (maximum error of 50 meV along the reaction pathway) while reducing the computational cost by approximately two orders of magnitude. We therefore expect that the embedded cluster approach will enable wider RPA implementation in heterogeneous catalysis.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Embedded random phase approximation for magnetic systems: H 2 dissociative adsorption on Fe(110)

The random phase approximation (RPA), a method for treating electron correlation, has been shown to be superior to standard density functional theory (DFT) approximations in numerous cases. However, the RPA’s computational cost is substantially higher than that of DFT, particularly restricting its application to extended surfaces. The recently introduced embedded RPA (emb-RPA) approach [Wei et al., J. Chem. Phys. 159(19), 194108 (2023)] reduces this computational cost by approximately two orders of magnitude. While previous applications of emb-RPA focused on non-spin-polarized systems, here we extend the approach to ferromagnetic ones. Unlike other embedded correlated wavefunction methods, such as embedded complete active space self-consistent field theory, emb-RPA is advantageous for spin-polarized systems because the RPA is compatible with unrestricted DFT solutions, which are eigenfunctions of the spin angular momentum operator S z but not the total spin-squared operator S 2 . By applying emb-RPA with specific magnetization constraints, we achieved a speedup of two to three orders of magnitude (one order when accounting for the one-time embedding potential optimization cost) with only small errors (∼50 meV) compared to full periodic RPA. Moreover, emb-RPA significantly reduces the over-binding errors of DFT approximations. In conclusion, we anticipate that the acceleration enabled by the spin-polarized emb-RPA approach will broaden the applicability of RPA to magnetic materials.

Density functional theory↗
DOE OSTI2026

Hierarchical-embedding autoencoder with a predictor as efficient architecture for learning time-evolution in multi-scale turbulent flows

We introduce a scale-aware, data-driven deep learning modeling framework for accurately predicting the time evolution of multi-scale turbulent plasma and liquid flows. The approach is motivated by the idea of scale separation. Structures of vastly different length scales emerge in these systems, and interactions between these structures occur only locally. To exploit this structure, the flow state is transformed by a hierarchical, fully convolutional autoencoder, not into a single embedding layer as in conventional convolutional surrogate models, but into a series of embedding layers. A stepwise training strategy ensures that fine-scale features are encoded on a high-resolution grid, while larger structures are represented on progressively coarser layers. The time evolution predictor advances all embedding layers in sync, capturing local interactions between features at the same scale as well as between all scales. This approach enables efficient modeling of multi-scale systems since negligible interactions between distant, small-scale structures do not need to be directly modeled. Our hierarchical-embedding autoencoder with a predictor framework is evaluated on canonical examples of multi-scale turbulence: two-dimensional Kolmogorov flow and Hasegawa–Wakatani plasma turbulence. In both cases, the proposed framework significantly improves predictive accuracy relative to conventional convolutional network architectures. A significant improvement in prediction accuracy was observed for crucial statistical characteristics of the Hasegawa–Wakatani plasma as well as for individual trajectories of the Kolmogorov flow turbulence. Importantly, the model's rollout for the Hasegawa–Wakatani problem demonstrates a four-order-of-magnitude speedup compared to traditional numerical solvers.

Khrabry, Alexander I. [Princeton Univ., NJ (United↗
DOE OSTI2025

DNABERT-S: pioneering species differentiation with species-aware DNA embeddings

SUMMARY: We introduce DNABERT-S, a tailored genome model that develops species-aware embeddings to naturally cluster and segregate DNA sequences of different species in the embedding space. Differentiating species from genomic sequences (i.e. DNA and RNA) is vital yet challenging, since many real-world species remain uncharacterized, lacking known genomes for reference. Embedding-based methods are therefore used to differentiate species in an unsupervised manner. DNABERT-S builds upon a pre-trained genome foundation model named DNABERT-2. To encourage effective embeddings to error-prone long-read DNA sequences, we introduce Manifold Instance Mixup (MI-Mix), a contrastive objective that mixes the hidden representations of DNA sequences at randomly selected layers and trains the model to recognize and differentiate these mixed proportions at the output layer. We further enhance it with the proposed Curriculum Contrastive Learning (C2LR) strategy. Empirical results on 28 diverse datasets show DNABERT-S's effectiveness, especially in realistic label-scarce scenarios. For example, it identifies twice more species from a mixture of unlabeled genomic sequences, doubles the Adjusted Rand Index (ARI) in species clustering, and outperforms the top baseline's performance in 10-shot species classification with just a 2-shot training. AVAILABILITY AND IMPLEMENTATION: Model, codes, and data are publically available at https://github.com/MAGICS-LAB/DNABERT_S.

Zhou, Zhihan↗
DOE OSTI2025

Thermal Modeling and Limitations for Power Electronics Embedded in Medium-Voltage Cables

As next-generation energy technologies gain traction and power demand increases, the existing electrical infrastructure faces significant stress, prompting innovative solutions to enhance the grid's capacity and lifespan. This work explores the possibility of embedding medium-voltage (MV) power electronics directly inline with the cable, and the resulting thermal challenges. Since the majority of power distribution cables installed in the U.S. are passively cooled, the work focuses primarily on passive cooling, with an emphasis on the limitations of axial heat spreading within the cable. To date, literature on axial spreading of high incident heat loads on cables and cable environments is limited, typically reporting cases with <10 W of incident heat load. This work will explore the considerations, limits, and tradeoffs of cable-embedded heat loads significantly larger than the cable losses. Both external and internal effects are modeled analytically in nondimensional terms via a Biot number analysis, allowing fundamental limits and tradeoffs to be derived. The work culminates in the design and experimental validation of a cable-embedded thermal system capable of passively dissipating 300 W of heat from a coaxial SiC mosfet switch module over a length of 20 cm, thus validating the possibility of MV cable-embedded power electronics from a thermal standpoint.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2025

Visualizing Temporal Topic Embeddings with a Compass

—Dynamic topic modeling is useful at discovering the development and change in latent topics over time. However, present methodology relies on algorithms that separate document and word representations. This prevents the creation of a meaningful embedding space where changes in word usage and documents can be directly analyzed in a temporal context. This paper proposes an expansion of the compass-aligned temporal Word2Vec methodology into dynamic topic modeling. Such a method allows for the direct comparison of word and document embeddings across time in dynamic topics. This enables the creation of visualizations that incorporate temporal word embeddings within the context of documents into topic visualizations. In experiments against the current state-of-the-art, our proposed method demonstrates overall competitive performance in topic relevancy and diversity across temporal datasets of varying size. Simultaneously, it provides insightful visualizations focused on temporal word embeddings while maintaining the insights provided by global topic evolution, advancing our understanding of how topics evolve over time.

Cluster analysis↗
DOE OSTI2022

An energy-based study of the embedded element method for explicit dynamics

Abstract The embedded finite element technique provides a unique approach for modeling of fiber-reinforced composites. Meshing fibers as distinct bundles represented by truss elements embedded in a matrix material mesh allows for the assignment of more specific material properties for each component rather than homogenization of all of the properties. However, the implementations of the embedded element technique available in commercial software do not replace the material of the matrix elements with the material of the embedded elements. This causes a redundancy in the volume calculation of the overlapping meshes leading to artificially increased stiffness and mass. This paper investigates the consequences in the energy calculations of an explicit dynamic model due to this redundancy. A method for the correction of the edundancy within a finite element code is suggested which removes extra energy and is shown to be effective at correcting the energy calculations for large amounts of redundant volume.

Martin, Valerie A.↗
DOE OSTI2021

Enabling Interoperable SCADA Communications for PV Inverters through Embedded Controllers

The percentage integration of photovoltaic (PV) inverters in the field has increased significantly in the past 5 years. Regardless of the size of the PV plants and the inverters (residential vs. commercial), it is becoming crucial that these devices have the capability to communicate with peers (other smart devices) and with components that are at a hierarchy above the inverters (e.g., supervisory control and data acquisition (SCADA) systems, distributed controllers, and data managers). This project aims to develop a standard SCADA software code for inverters’ embedded controllers that will enable interoperability with other components in the system. To achieve this, the code will be developed using two different protocols: Distributed Network Protocol 3 and International Electrotechnical Commission 61850. The developed code is aimed to be deployed in simple embedded controllers. It will be tested in the National Renewable Energy Laboratory’s (NREL’s) Energy Systems Integration Facility. The tested code will then be made available through Triangle MicroWorks’s (TMW’s) software platform. The primary objectives of this project include training the NREL team with TMW’s embedded controller libraries, developing an interoperable communication code for embedded controllers, successfully testing and deploying the code, and demonstrating the newly developed code in a conference.

14 SOLAR ENERGY↗
DOE OSTI2024

AOI [1] Advanced Manufacturing of Ceramic Anchors with Embedded Sensors for Process and Health Monitoring of Coal Boilers

Researchers at West Virginia University (WVU) developed methods to fabricate and test ceramic anchors with an embedded sensor technology for monitoring the health and processing conditions within pulverized coal (PC) and fluidized-bed combustion (FBC) boiler systems. The technology included the development of advanced manufacturing processes for 2D/3D printing electroceramic (conductive ceramic) sensor designs within the ceramic anchor microstructure during the manufacturing process. This advanced manufacturing process would allow for the precise control of local microstructure and composition in order to engineer layer-by-layer any protective and electrically active materials within the refractory anchor. This 3D printing technology would permit the rapid and controlled design of the refractory microstructure and embedded sensor design throughout the volume of the ceramic anchor. The work also included a method to interconnect the sensors to boiler shell through the anchor clamp, where the sensor signals will be processed by low-power electronics and transmitted wirelessly to a central processing hub. The end-goal of the program was to produce a ceramic anchor sensor system which would be ready for implementation within a coal boiler, and/or other similar refractory liner systems (such as that in the glass and metal manufacturing areas). The project objectives were to: 1) Define the chemical and microstructural stability, in addition to the electrical properties, of oxide and non-oxide ceramic composites to be embedded within the ceramic anchor compositions that may operate up to 1400ºC; 2) Develop and implement the 2D/3D printing technology to pattern and control the microstructure of the ceramic anchor and embedded sensor circuits; 3) Develop an interconnect technology which will permit easy installation of the ceramic anchors and signal collection at the boiler shell; 4) Develop low power analog electronics and wireless communication hardware to efficiently collect the sensor signal at each processing unit and transmit data to a central hub for data analysis; 5) Demonstrate the smart ceramic anchor system for temperature and liner fracture within a high-temperature processing unit, such as a boiler furnace or glass melting furnace floor/wall liner.

20 FOSSIL-FUELED POWER PLANTS↗
DOE OSTI2021

The Twins Embedding of Type Ia Supernovae. II. Improving Cosmological Distance Estimates

We show how spectra of Type Ia supernovae (SNe Ia) at maximum light can be used to improve cosmological distance estimates. In a companion article, we used manifold learning to build a three-dimensional parameterization of the intrinsic diversity of SNe Ia at maximum light that we call the "Twins Embedding."In this article, we discuss how the Twins Embedding can be used to improve the standardization of SNe Ia. With a single spectrophotometrically calibrated spectrum near maximum light, we can standardize our sample of SNe Ia with an rms of 0.101 0.007 mag, which corresponds to 0.084 0.009 mag if peculiar velocity contributions are removed and to 0.073 0.008 mag if a larger reference sample were obtained. Our techniques can standardize the full range of SNe Ia, including those typically labeled as peculiar and often rejected from other analyses. We find that traditional light-curve width + color standardization such as SALT2 is not sufficient. The Twins Embedding identifies a subset of SNe Ia, including, but not limited to, 91T-like SNe Ia whose SALT2 distance estimates are biased by 0.229 0.045 mag. Standardization using the Twins Embedding also significantly decreases host-galaxy correlations. We recover a host mass step of 0.040 0.020 mag compared to 0.092 0.026 mag for SALT2 standardization on the same sample of SNe Ia. These biases in traditional standardization methods could significantly impact future cosmology analyses if not properly taken into account.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Experiments and Modeling of Proppant Embedment and Fracture Conductivity for the Caney Shale, Oklahoma, USA

ABSTRACT: The ultimate aim of hydraulic fracturing is to have a long and conductive flow path that extends from the wellbore into the formation. The effective fracture length is part of a hydraulically propped fracture which contributes to production. The difficulty in achieving economical production targets from shale reservoirs is at the forefront in many exploration companies. Fracture conductivity loss is related to; proppant embedment under depletion, proppant crushing, damage as a result of fracturing fluid, fines migration and proppant-pack permeability-damage are some of the factors that contribute to production decline after hydraulic fracturing in shale reservoirs. The Caney Shale is a calcareous organic-rich mudrock. Various studies have investigated the effect that clay on shale well productivity, however, there is currently no literature on the Caney shale in relation to horizontal wells; all available literature exists in vertical wells as well as on formations of the Caney that are shallow in comparison to an emerging play which is twice the depth. In this paper we investigate stress-dependent fracture conductivity of proppant-filled fractures and proppant embedment in Caney shale through laboratory and modeling studies. API fracture conductivity tests were conducted using 2% KCl on five locations within the Caney shale that consisted of selecting three brittle(reservoir) zones and two ductile zones. Confining pressures range from 1,000 psi to 12,000 psi at 210°F. Conductivity, permeability as well as embedment were measured during the test. Our experimental results have confirmed that improved fracture conductivity is attributed to; proppant size, the increase in porosity of the proppant pack, closure pressure changes and the reduction in fracture conductivity are a function of many factors such as fracture closure stress. The findings from this study could help the stimulation design by providing new insights into the critical factors that are to be determined to facilitate the choice of proppants as well as fracturing fluids for long term production and recovery from shale reservoirs. 1 INTRODUCTION The development of low permeability formations, like shales, has been aided by hydraulic fracturing of horizontal wells (Radonjic et al., 2020). Hydraulic fracturing fluid is injected at a high pressure to induce tensile fractures that can link to and stimulate natural fractures (Katende et al., 2021a,b). Preserving adequate conductivity in hydraulic fractures over the life of the wells is required for economic production; nevertheless, conserving such conductivity can be difficult in some circumstances, particularly in soft, clay-rich formations (Wang et al., 2021). Proppant particles help to keep the fractures open when the pumping stops and the fracturing fluid returns to the wellbore, producing one or more propped hydraulic fractures of varying length, breadth, and height (Katende et al., 2021a). The proppant pack within the hydraulic fracture boosts well output by providing a greater permeability flowpath for hydrocarbons (Duenckel et al., 2016). Proppant in the fracture is under complicated stress conditions, and the interplay between the rock formation and the proppant pack has a significant impact on proppant-pack permeability (Karazincir et al., 2019). Proppant may be embedded (Katende et al., 2021a) in the rock or crushed into small pieces if the proppant size and strength characteristics are not specified appropriately, resulting in a loss in proppant-pack permeability and fracture aperture, and consequently a fall in well output.

Katende, A.↗
NASA NTRS1980

Debugging embedded computer programs

Every embedded computer program must complete its debugging cycle using some system that will allow real time debugging. Many of the common items addressed during debugging are listed. Seven approaches to debugging are analyzed to evaluate how well they treat those items. Cost evaluations are also included in the comparison. The results indicate that the best collection of capabilities to cover the common items present in the debugging task occurs in the approach where a minicomputer handles the environment simulation with an emulation of some kind representing the embedded computer. This approach can be taken at a reasonable cost. The case study chosen is an embedded computer in a tactical missile. Several choices of computer for the environment simulation are discussed as well as different approaches to the embedded emulator.

Kemp, G. H.↗
NASA NTRS1983

Embedding methods for the steady Euler equations

An approach to the numerical solution of the steady Euler equations is to embed the first-order Euler system in a second-order system and then to recapture the original solution by imposing additional boundary conditions. Initial development of this approach and computational experimentation with it were previously based on heuristic physical reasoning. This has led to the construction of a relaxation procedure for the solution of two-dimensional steady flow problems. The theoretical justification for the embedding approach is addressed. It is proven that, with the appropriate choice of embedding operator and additional boundary conditions, the solution to the embedded system is exactly the one to the original Euler equations. Hence, solving the embedded version of the Euler equations will not produce extraneous solutions.

Chang, S. H.↗
NASA NTRS1987

Low-Luminosity embedded sources and their environs

A far-infrared and submillimeter study of regions within 0.03 pc of the low-luminosity sources embedded in the clouds B335, L723, B361, L1455, and L1551 is presented along with CO molecular line results on the extended environments of these sources out to 0.3 pc. Three of the embedded objects are definite bipolar outflow sources, one may be associated with an observed outflow, and one has no observable outflow. Data on the outflows are combined with determination of the luminosity of the embedded objects, and of the temperature and matter distribution about the sources, to infer the evolutionary stage of the embedded sources.

Davidson, J. A.↗
NASA NTRS1989

An embedded grid formulation applied to delta wings

An embedded grid algorithm for the Euler and/or Navier-Stokes equations is developed and applied to delta wings at high angles of attack in low speed flow. The Navier-Stokes code is an implicit, finite volume algorithm, using flux difference splitting for the convective and pressure terms and central differencing for the viscous and heat transfer terms. Calculations are compared with detailed experimental results over an angle of attack range up to and beyond the maximum lift coefficient, corresponding to vortex breakdown at the trailing edge, for a delta wing nominally of unit aspect ratio. The results indicate that the overall flowfield, including surface pressures, surface streamlines, and vortex trajectories, can be simulated accurately with the global grid version of the present algorithm. However, comparison of computed velocities and vorticity with experimentally measured off-body values at an angle of attack of 20.5 deg indicates the core region is substantially more diffuse in the computations than that measured with either a five-hole probe or a laser velocimeter. Embedded grids, used to improve the numerical discretization in the core region, are formulated within the framework of the implicit, upwind-biased multi-grid algorithm. Structured levels of local nested refinements are made. Three-dimensional results for both Euler and Navier-Stokes calculations are shown, with up to 3 levels of embedded refinement. The embedding procedure was effective in eliminating a crossflow secondary separation produced in the Euler solutions on coarse grids.

Thomas, James L.↗