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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 343 records · Page 19
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Green’s Function Formulation of Quantum Defect Embedding Theory

Here, we present a Green’s function formulation of the quantum defect embedding theory (QDET) where a double counting scheme is rigorously derived within the $G_0W_0$ approximation. We then show the robustness of our methodology by applying the theory with the newly derived scheme to several defects in diamond. Additionally, we discuss a strategy to obtain converged results as a function of the size and composition of the active space. Our results show that QDET is a promising approach to investigate strongly correlated states of defects in solids.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

Diabatization with Electrostatic Embedding for Studying Photophysics in Organic Molecular Crystals

Highly emissive organic molecular crystals find applications in several areas, such as organic electronics, solar cells, and sensors. Understanding the excited-state mechanisms underlying these applications is essential for optimizing and controlling them effectively. Exciton models coupled with nonadiabatic dynamics, particularly quantum dynamics, provide crucial insights into photochemical and photophysical processes in molecular crystals. Nevertheless, there remains a lack of general tools and automated workflows to facilitate such simulations. In this paper, we present a computational strategy to investigate the photoactivated dynamics of organic molecular crystals, bridging methodologies traditionally used for molecular systems and materials science, with a particular focus on the interplay between local excitations and charge transfer (CT) processes. We have implemented an interface between the fromage and Overdia programs, enabling the construction of vibronic Hamiltonians for molecular crystals within an excited-state ONIOM(QM:QM′) framework, incorporating long-range electrostatics through a RESP-based Ewald summation. Fragment-based diabatization provides a route to quantum dynamics simulations in weak-to-intermediate coupling regimes. The method was applied to the photophysics of dibenzo[g,p]chrysene (DBC) crystals using time-dependent DFT. The fromage/ Overdia interface was employed to compute the couplings of local excitations and CT states for 18 unique DBC dimers in the crystal and to quantify the influence of electrostatic embedding, which was found to be modest (10−20%). Simulations on π-stacked dimers reproduced the small red shift observed experimentally from solution to crystal, attributed to electronic interactions among fixed monomers rather than crystal electrostatics. Quantum dynamics simulations revealed ultrafast population transfer from bright local excitations to CT states. This approach establishes a robust framework linking molecular and solid-state excited-state dynamics, with potential applications for studying excitations, defects, and impurities in molecular crystals.

Crystals↗
DOE OSTI2023

Optical Properties of Neutral F Centers in Bulk MgO with Density Matrix Embedding

The optical spectra of neutral oxygen vacancies (F 0 centers) in the bulk MgO lattice are investigated using density matrix embedding theory. The impurity Hamiltonian is solved with the complete active space self-consistent field and second-order n-electron valence state perturbation theory (NEVPT2-DMET) multireference methods. Here, to estimate defect-localized vertical excitation energies at the nonembedding and thermodynamic limits, a double extrapolation scheme is employed. The extrapolated NEVPT2-DMET vertical excitation energy value of 5.24 eV agrees well with the experimental absorption maxima at 5.03 eV, whereas the excitation energy value of 2.89 eV at the relaxed triplet defect-localized state geometry overestimates the experimental emission at 2.4 eV by only nearly 0.5 eV, indicating the involvement of the triplet–singlet decay pathway.

embedding↗
DOE OSTI2022

Generation of a Strong Parallel Electric Field and Embedded Electron Jet in the Exhaust of Moderate Guide Field Reconnection

Abstract Magnetospheric Multiscale observed an extended current layer concurrent with a strong parallel electric field. The current layer is embedded in the reconnection exhaust and is consistent with an extended magnetized jet expected in roughly symmetric moderate guide field reconnection. The strong parallel electric field observed at the jet balances a strong gradient in the parallel electron pressure caused by a transition between magnetized electrons with T e ‖ > T e ⊥ on one side of the jet and demagnetized, roughly isotropic electrons across the thin current layer. Simulation results show how this transition can occur and how the associated electron pressure gradients in Ohm's law balance the parallel electric field.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2020

Long short-term memory embedded nudging schemes for nonlinear data assimilation of geophysical flows

Reduced rank nonlinear filters are increasingly utilized in data assimilation of geophysical flows, but often require a set of ensemble forward simulations to estimate forecast covariance. On the other hand, predictor-corrector type nudging approaches are still attractive due to their simplicity of implementation when more complex methods need to be avoided. However, optimal estimate of nudging gain matrix might be cumbersome. In this paper, we put forth a fully nonintrusive recurrent neural network approach based on a long short-term memory (LSTM) embedding architecture to estimate the nudging term, which plays a role not only to force the state trajectories to the observations but also acts as a stabilizer. Furthermore, our approach relies on the power of archival data and the trained model can be retrained effectively due to power of transfer learning in any neural network applications. In order to verify the feasibility of the proposed approach, we perform twin experiments using Lorenz 96 system. Our results demonstrate that the proposed LSTM nudging approach yields more accurate estimates than both extended Kalman filter (EKF) and ensemble Kalman filter (EnKF) when only sparse observations are available. With the availability of emerging AI-friendly and modular hardware technologies and heterogeneous computing platforms, we articulate that our simplistic nudging framework turns out to be computationally more efficient than either the EKF or EnKF approaches.

42 ENGINEERING↗
DOE OSTI2025

Transfer learning nonlinear plasma dynamic transitions in low dimensional embeddings via deep neural networks

Deep learning algorithms provide a new paradigm to study high-dimensional dynamical behaviors, such as those in fusion plasma systems. Development of novel, data-driven model reduction methods, coupled with detection of abnormal modes with plasma physics, opens a unique opportunity to identify plasma instabilities through automated construction of parsimonious models that can be tuned to balance accuracy and cost. Our fusion transfer learning (FTL) model demonstrates success in rapidly reconstructing nonlinear kink mode structures by learning from a limited amount of nonlinear simulation data. The knowledge transfer process leverages a pre-trained neural encoder–decoder network, initially trained on linear simulations, to effectively capture nonlinear dynamics. The low-dimensional embeddings extract the coherent structures of interest, while preserving the inherent dynamics of the complex system. Experimental results highlight FTL’s capacity to capture transitional behaviors and dynamical features in plasma dynamics—a task often challenging for conventional methods. The model developed in this study is generalizable and can be extended broadly through transfer learning to address various magnetohydrodynamics modes.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2022

RanCompute: Computational Security in Embedded Devices via Random Input and Output Encodings

An embedded device in an insecure environment is subject to additional security risk through capture and reverse-engineering by a capable adversary. If this device contains a microchip performing sensitive computations, capture of the chip may leak functionality to an adversary. In this paper we propose a novel method in which we randomly encode the input operands and the outputs of a computation, thus not revealing the arithmetic operations being performed. The operations are sequenced in a graph representing the overall application. Once the initialization values are overwritten and lost, the results of these computations are indecipherable by the device performing the calculations as well as by any adversary. The result is transmitted back to a secure server which has stored the initialization values and so can decode the results which appear random to the adversary.

Embedded computing↗
DOE OSTI2021

Contingency Analysis Based on Partitioned and Parallel Holomorphic Embedding

In the steady-state contingency analysis, the traditional Newton-Raphson method suffers from non-convergence issues when solving post-outage power flow problems, which hinders the integrity and accuracy of security assessment. In this paper, we propose a novel robust contingency analysis approach based on holomorphic embedding (HE). Here, the HE-based simulator provides theoretical convergence guarantee, which is desirable because it avoids the influence of numerical issues and provides a credible security assessment conclusion. In addition, based on the multi-area characteristics of real-world power systems, a partitioned HE (PHE) method is proposed with an interfacebased partitioning of HE formulation. The PHE method does not undermine the numerical robustness of HE and significantly reduces the computation burden in large-scale contingency analysis. The PHE method is further enhanced by parallel or distributed computation to become parallel PHE (P2HE). Tests on a 458-bus system, a synthetic 419-bus system and a large-scale 21447-bus system demonstrate the advantages of the proposed methods in robustness and efficiency.

42 ENGINEERING↗
DOE OSTI2023

A Fourth-Order Embedded Boundary Finite Volume Method for the Unsteady Stokes Equations with Complex Geometries

A fourth-order finite volume embedded boundary (EB) method is presented for the unsteady Stokes equations. The algorithm represents complex geometries on a Cartesian grid using EB, employing a technique to mitigate the ``small cut-cell"" problem without mesh modifications, cell merging, or state redistribution. Spatial discretizations are based on a weighted least-squares technique that has been extended to fourth-order operators and boundary conditions, including an approximate projection to enforce the divergence-free constraint. Solutions are advanced in time using a fourth-order additive implicit-explicit Runge-Kutta method, with the viscous and source terms treated implicitly and explicitly, respectively. Formal accuracy of the method is demonstrated with several grid convergence studies, and results are shown for an application with a complex bio-inspired material. In conclusion, the developed method achieves fourth-order accuracy and is stable despite the pervasive small cells arising from complex geometries.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Using AMReX's Embedded Boundaries to Support MFIX-Exa’s Geometry Capabilities

MFIX-Exa is an AMReX-based application used for the simulation of chemically reacting multiphase flows inside reactors. The reactor geometry is mostly a combination of primitive shapes such as cylinders, cubes and spheres of varying dimensions connected together with potentially a lot of dead space between them. Additionally, the reactors may have particle-laden jets introduced at different parts of their geometry to enhance reactant mixing. This talk presents how MFIX-Exa uses OpenSCAD’s csg format to allow users to define the embedded boundary (EB) geometry and how it supports specifying inflow through certain sections of the EB. The talk will describe how MFIX-Exa leverages the EB features of grid-pruning, restart files and redistribution. Finally, the talk goes over some capabilities which are currently not available in MFIX-Exa but planned for the future, such as moving parts of the reactor geometry.

embedded boundaries↗
NASA NTRS2006

Embedded Resistors and Capacitors in Organic and Inorganic Substrates

Embedded resistors and capacitors were purchased from two technology; organic PWB and inorganic low temperature co-fire ceramic (LTCC). Small groups of each substrate were exposed to four environmental tests and several characterization tests to evaluate their performance and reliability. Even though all passive components maintained electrical performance throughout environmental testing, differences between the two technologies were observed. Environmental testing was taken beyond manufacturers' reported testing, but general not taken to failure. When possible, data was quantitatively compared to manufacturer's data.

printed circuit board (PCB)↗
NASA NTRS2014

Drill Embedded Nanosensors For Planetary Subsurface Exploration

We have developed a carbon nanotube (CNT) sensor for water vapor detection under Martian Conditions and the miniaturized electronics can be embedded in the drill bit for collecting sensor data and transmit it to a computer wirelessly.This capability will enable the real time measurement of ice during drilling. With this real time and in-situ measurement, subsurface ice detection can be easy, fast, precise and low cost.

Planetary exploration↗
NASA NTRS2014

Scalable Asset Discovery, Vulnerability Scanning, and Penetration Testing for Remote Sites and Wireless Spectrums Utilizing an Embedded Linux Plug - PwniPlug and the Raspberry Pi B+ as a Sample Pen Test

All devices attached to the NASA KSC network are subject to security vulnerability scanning and/or penetration testing. In today's changing environment, vulnerable and/or unprotected systems can easily be overlooked. Systems that are not properly managed can become a potential threat to the operational integrity of our systems and networks. This includes all NASA (internal and external) information systems within NASA KSC Internet Protocol (IP) address space, and NASA KSC facilities. The Office of the Chief Information Officer (OCIO) recommends that all NASA Centers and information systems be subject to penetration testing on a regular interval in accordance with the guidelines identified by the National Institute of Standards and Technology (NIST). (ITS-HBK-2810.04-02A) Protecting information and equipment at NASA is an area of increasing concern. In addition to the CPU's on the network; Supervisory, Control and Data Acquisition (SCADA) systems are especially vulnerable because these systems have lacked standards, use embedded controllers with little computational power and informal software, are connected to physical processes, have few operators, and are increasingly also being connected to corporate networks. The scope of work is comprised of several individual components which together build upon previous work by Drew Branch, NASA KSC Intern. The Pwn Plug is the selected COTS (Commercial-Off-The-Shelf) device chosen to test simplification of mandatory IT Security tasks. The device will be utilized to provide services to NASA KSC and enable an assessment of infrastructure soundness and regulatory compliance in an efficient, economical, and business responsive manner. The Pwn Plug is designed as a pen testing appliance which provides a hardware platform that can support commercial penetration testing efforts at significantly reduced costs. The expected outcomes are: 1) External Penetration Testing, 2) Social Engineering, 3) Procedural Documentation, 4) Recommended Remediation Action Plan, 5) System Retest & Remediation Attestation and 6) Final Reports, out briefing and Presentation. Due to physical and material constraints beyond intern and mentor control, the project was redefined as a working pen-test scenario. Limitations of lab availability and tools dictated an academic exercise. This report was developed within the scenario guidelines suggested by the project mentor. The guidelines were to be creative in developing a Pen Test program for a client.

Penetration Testing↗
NASA NTRS2016

Challenges and Progress in Aerodynamic Design of Hybrid Wingbody Aircraft with Embedded Engines

We summarize the contributions to high-fidelity capabilities for analysis and design of hybrid wingbody (HWB) configurations considered by NASA. Specifically, we focus on the embedded propulsion concepts of the N2-B and N3-X configurations, some of the future concepts seriously investigated by the NASA Fixed Wing Project. The objective is to develop the capability to compute the integrated propulsion and airframe system realistically in geometry and accurately in flow physics. In particular, the propulsion system (including the entire engine core-compressor, combustor, and turbine stages) is vastly more difficult and costly to simulate with the same level of fidelity as the external aerodynamics. Hence, we develop an accurate modeling approach that retains important physical parameters relevant to aerodynamic and propulsion analyses for evaluating the HWB concepts. Having the analytical capabilities at our disposal, concerns and issues that were considered to be critical for the HWB concepts can now be assessed reliably and systematically; assumptions invoked by previous studies were found to have serious consequences in our study. During this task, we establish firmly that aerodynamic analysis of a HWB concept without including installation of the propulsion system is far from realistic and can be misleading. Challenges in delivering the often-cited advantages that belong to the HWB are the focus of our study and are emphasized in this report. We have attempted to address these challenges and have had successes, which are summarized here. Some can have broad implications, such as the concept of flow conditioning for reducing flow distortion and the modeling of fan stages. The design optimization capability developed for improving the aerodynamic characteristics of the baseline HWB configurations is general and can be employed for other applications. Further improvement of the N3-X configuration can be expected by expanding the design space. Finally, the support of the System Analysis and Integration Element under the NASA Fixed Wing Project has enabled the development and helped deployment of the capabilities shown in this report.

design optimization↗
NASA NTRSDate not supplied

Assured Performance of Additively Manufactured and Composite Parts through Embedded Sensing and Life Cycle Monitoring: An Enabler for in-Space Use

Lightweight composites have a range of applications in aerospace where operational costs and mission (payload) capabilities depend significantly on component weight. Additive manufacturing of the composite components expands the design and production space allowing for complex part geometries. A limiting factor to the utilization of the composites in high value applications, such as aerospace generally, and particularly for in-space applications, is the ability to determine the part quality both at the time of production as well as through the lifetime of the component. Work on monitoring the performance of additively manufactured and autoclaved composites that encompasses the design and manufacturing as well as use in operational environments will be discussed. Optimization of the component design for manufacturability, the use of process monitoring sensors during the component build as well as embedding of carbon nanotube yarn based structural sensors will be described.

Additive Manufacturing↗
NASA NTRSDate not supplied

Trust-Informed Large Language Models via Word Embedding-Knowledge Graph Alignment

A major weakness of a Large Language Model (LLM) is its tendency to accept information at face value, often leading to injection of erroneous information and inducing a greater probability of hallucinating non-existent information. While Retrieval Augmented Generation (RAG) uses external knowledge sources to bolster LLMs through grounded truth, this work seeks to explore methods to engender a LLM with an intrinsic capability to evaluate an input’s believability without relying on external knowledge sources. We investigate unifying a LLM with a Knowledge Graph (KG) and using the KG to reinforce the LLM’s internal word embedding while also maintaining belief metrics along the edge’s in the KG.

Large Language Model↗