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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
NASA NTRS1994

Relativistic particle acceleration in plerions

We discuss recent research on the structure and particle acceleration properties of relativistic shock waves in which the magnetic field is transverse to the flow direction in the upstream medium, and whose composition is either pure electrons and positrons or primarily electrons and positrons with an admixture of heavy ions. Particle-in-cell simulation techniques as well as analytic theory have been used to show that such shocks in pure pair plasmas are fully thermalized -- the downstream particle spectra are relativistic Maxwellians at the temperature expected from the jump conditions. On the other hand, shocks containing heavy ions which are a minority constituent by number but which carry most of the energy density in the upstream medium do put approximately 20% of the flow energy into a nonthermal population of pairs downstream, whose distribution in energy space is N(E) varies as E(exp -2), where N(E)dE is the number of particles with energy between E and E+dE. The mechanism of thermalization and particle acceleration is found to be synchrotron maser activity in the shock front, stimulated by the quasi-coherent gyration of the whole particle population as the plasma flowing into the shock reflects from the magnetic field in the shock front. The synchrotron maser modes radiated by the heavy ions are absorbed by the pairs at their (relativistic) cyclotron frequencies, allowing the maximum energy achievable by the pairs to be gamma(sub +/-)m(sub +/-)c squared = m(sub i)c squared gamma(sub 1)/Z(sub i), where gamma(sub 1) is the Lorentz factor of the upstream flow and Z(sub i) is the atomic number of the ions. The shock's spatial structure is shown to contain a series of 'overshoots' in the magnetic field, regions where the gyrating heavy ions compress the magnetic field to levels in excess of the eventual downstream value. This shock model is applied to an interpretation of the structure of the inner regions of the Crab Nebula, in particular to the 'wisps,' surface brightness enhancements near the pulsar. We argue that these surface brightness enhancements are the regions of magnetic overshoot, which appear brighter because the small Larmor radius pairs are compressed and radiate more efficiently in the regions of more intense magnetic field. This interpretation suggests that the structure of the shock terminating the pulsar's wind in the Crab Nebula is spatially resolved, and allows one to measure gamma(sub 1) and a number of other properties of the pulsar's wind. We also discuss applications of the shock theory to the termination shocks of the winds from rotation-powered pulsars embedded in compact binaries. We show that this model adequately accounts for (and indeed predicted) the recently discovered X-ray flux from PSR 1957+20, and we discuss several other applications to other examples of these systems.

Arons, Jonathan↗
NASA NTRS2001

Fully Coupled Micro/Macro Deformation, Damage, and Failure Prediction for SiC/Ti-15-3 Laminates

The deformation, failure, and low cycle fatigue life of SCS-6/Ti-15-3 composites are predicted using a coupled deformation and damage approach in the context of the analytical generalized method of cells (GMC) micromechanics model. The local effects of inelastic deformation, fiber breakage, fiber-matrix interfacial debonding, and fatigue damage are included as sub-models that operate on the micro scale for the individual composite phases. For the laminate analysis, lamination theory is employed as the global or structural scale model, while GMC is embedded to operate on the meso scale to simulate the behavior of the composite material within each laminate layer. While the analysis approach is quite complex and multifaceted, it is shown, through comparison with experimental data, to be quite accurate and realistic while remaining extremely efficient.

Bednarcyk, Brett A.↗
NASA NTRS2015

Microstructural Influence on Deformation and Fatigue Life of Composites Using the Generalized Method of Cells

A fully coupled deformation and damage approach to modeling the response of composite materials and composite laminates is presented. It is based on the semi-­‐analytical generalized method of cells (GMC) micromechanics model as well as its higher fidelity counterpart, HFGMC, both of which provide closed-form constitutive equations for composite materials as well as the micro scale stress and strain fields in the composite phases. The provided constitutive equations allow GMC and HFGMC to function within a higher scale structural analysis (e.g., finite element analysis or lamination theory) to represent a composite material point, while the availability of the micro fields allow the incorporation of lower scale sub­‐models to represent local phenomena in the fiber and matrix. Further, GMC's formulation performs averaging when applying certain governing equations such that some degree of microscale field accuracy is surrendered in favor of extreme computational efficiency, rendering the method quite attractive as the centerpiece in a integrated computational material engineering (ICME) structural analysis; whereas HFGMC retains this microscale field accuracy, but at the price of significantly slower computational speed. Herein, the sensitivity of deformation and the fatigue life of graphite/epoxy PMC composites, with both ordered and disordered microstructures, has been investigated using this coupled deformation and damage micromechanics based approach. The local effects of fiber breakage and fatigue damage are included as sub‐models that operate on the microscale for the individual composite phases. For analysis of laminates, classical lamination theory is employed as the global or structural scale model, while GMC/HFGMC is embedded to operate on the microscale to simulate the behavior of the composite material within each laminate layer. A key outcome of this study is the statistical influence of microstructure and micromechanics idealization (GMC or HFGMC) on the overall accuracy of unidirectional and laminated composite deformation and fatigue response.

Microscale Models↗
NASA NTRS1994

Certification of tactics and strategies in aviation

The paper suggests that the 'tactics and strategies' notion is a highly suitable paradigm to describe the cognitive involvement of human operators in advanced aviation systems (far more suitable than classical functional analysis), and that the workload and situational awareness of operators are intimately associated with the planning and execution of their tactics and strategies. If system designers have muddled views about the collective tactics and strategies to be used during operation, they will produce sub-optimum designs. If operators use unproven and/or inappropriate tactics and strategies, the system may fail. The author wants to make a point that, beyond certification of people or system designs, there may be a need to go into more detail and examine (certify?) the set of tactics and strategies (i.e., the Operational Concept) which makes the people and systems perform as expected. The collective tactics and strategies determine the information flows and situational awareness which exists in organizations and composite human-machine systems. The available infrastructure and equipment (automation) enable these information flows and situational awareness, but are at the same time the constraining factor. Frequently, the tactics and strategies are driven by technology, whereas we would rather like to see a system designed to support an optimized Operational Concept, i.e., to support a sufficiently coherent, cooperative and modular set of anticipation and planning mechanisms. Again, in line with the view of MacLeod and Taylor (1993), this technology driven situation may be caused by the system designer's and operator job designer's over-emphasis on functional analysis (a mechanistic engineering concept), at the expense of a subject which does not seem to be well understood today: the role of the (human cognitive and/or automated) tactics and strategies which are embedded in composite human-machine systems. Research would be needed to arrive at a generally accepted 'planning theory' which can elevate the analysis, description and design of tactics and strategies from today's cottage industry methods to an engineering discipline. The available infrastructure and equipment (automation) enable these information flows and situational awareness, but are at the same time the constraining factor. Frequently, the tactics and strategies are driven by technology, whereas we would rather like to see a system designed to support an optimized Operational Concept, i.e., to support a sufficiently coherent, cooperative and modular set of anticipation and planning mechanisms. Again, in line with the view of MacLeod and Taylor (1993), this technology driven situation may be caused by the system designer's and operator job designer's over-emphasis on functional analysis (a mechanistic engineering concept), at the expense of a subject which does not seem to be well understood today: the role of the (human cognitive and/or automated) tactics and strategies which are embedded in composite human-machine systems. Research would be needed to arrive at a generally accepted 'planning theory' which can evaluate the analysis, description and design of tactics and strategies from today's cottage industry methods to an engineering discipline.

Koelman, Hartmut↗
DOE OSTI2020

Hypergames and Cyber-Physical Security for Control Systems

The identification of the Stuxnet worm in 2010 provided a highly publicized example of a cyber attack that physically damaged an industrial control system. This raised public awareness about the possibility of similar attacks against other industrial targets—including critical infrastructure. Here, we use hypergames to analyze how strategic perturbations of sensor readings and calibrated parameters can be used to manipulate a system that employs optimal control. Hypergames form an extension of game theory that enables us to model strategic interactions where the players may have significantly different perceptions of the game(s) they are playing. Past work with hypergames has focused on relatively simple interactions consisting of a small set of discrete choices for each player. Here, we apply single-stage hypergames to larger systems with continuous variables. We find that manipulating constraints can be a more effective attacker strategy than manipulating objective function parameters. Moreover, the attacker need not change the underlying system to carry out a successful attack—it may be sufficient to deceive the defender controlling the system. It is possible to scale our approach up to even larger systems, but this will depend on the characteristics of the system in question, and we identify several characteristics that will make those systems amenable to hypergame analysis.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Many-Body Effects in FeN4 Center Embedded in Graphene

We introduce a computational approach to study porphyrin-like transition metal complexes, bridging density functional theory and exact many-body techniques, such as the density matrix renormalization group (DMRG). We first derive a multi-orbital Anderson impurity Hamiltonian starting from first principles considerations that qualitatively reproduce generalized gradient approximation (GGA)+U results when ignoring inter-orbital Coulomb repulsion U ′ and Hund exchange J. An exact canonical transformation is used to reduce the dimensionality of the problem and make it amenable to DMRG calculations, including all many-body terms (both intra- and inter-orbital), which are treated in a numerically exact way. We apply this technique to FeN 4 centers in graphene and show that the inclusion of these terms has dramatic effects: as the iron orbitals become single occupied due to the Coulomb repulsion, the inter-orbital interaction further reduces the occupation, yielding a non-monotonic behavior of the magnetic moment as a function of the interactions, with maximum polarization only in a small window at intermediate values of the parameters. Furthermore, U ′ changes the relative position of the peaks in the density of states, particularly on the iron d z 2 orbital, which is expected to affect the binding of ligands greatly.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Insights into the Oxygen Evolution Reaction on Graphene-Based Single-Atom Catalysts from First-Principles-Informed Microkinetic Modeling

Single-atom transition metals embedded in nitrogen-doped graphene have emerged as promising electrocatalysts due to their high activity and low material cost. These materials have been shown to catalyze a variety of electrochemical reactions, but their active sites under reaction conditions remain poorly understood. Using first-principles density functional theory calculations, we develop a pH-dependent microkinetic model to evaluate the relative performance of transition metal catalysts embedded in fourfold N-substituted double carbon vacancies in graphene for the oxygen evolution reaction. We find that reaction pathways involving intermediates co-adsorbed on the metal site are preferred on all transition metals. These pathways lead to enhancements in catalytic activity and broaden the activity peak when compared with purely thermodynamics-based predictions. Furthermore, these findings demonstrate the importance of investigating reaction pathways on graphene-based catalysts and other two-dimensional (2D) materials that involve metal active centers decorated by spectator intermediate species.

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

A Theoretical Operational Model for Complex Experiments and its Invariance Theorems

We develop and systematize the Theoretical–Operational Model (TOM), a framework that treats preparation and measurement —including their operational residues— as intrinsic structures of physical theory. The central contribution is a principled geometric–algebraic organization of admissible operational deformations, formulated using quantum channels, renormalization-style flows, and information-geometric tools. Within this structure, operational residues and background processes are represented as effective morphisms attached to these operational components, whose invariants yield constraints on how theoretical parameters vary under specified classes of deformations. Illustrations drawn from muon–electron conversion, long-baseline neutrino oscillations, and quark–gluon-plasma phenomenology show how TOM maps operational effects into inferences about theoretical parameters, enables systematic cross-experimental comparisons, and stabilizes parameter estimation against defined deformation families. By embedding the operational layer—together with its residues—within a structured theoretical setting, TOM supports both theory testing and theory development, clarifying the conceptual relation between experimental realization and the physical quantities represented by the theory.

Pronskikh, Vitaly [Fermilab] (ORCID:00000002518174↗
DOE OSTI2024

Implicit–explicit multirate infinitesimal stage-restart methods

Implicit–Explicit (IMEX) methods are flexible numerical time integration methods which solve an initial-value problem (IVP) that is split into stiff and nonstiff processes with the goal of lower computational costs than a purely implicit or explicit approach. A complementary form of flexible IVP solvers are multirate infinitesimal methods for problems split into fast- and slow-changing dynamics, that solve a multirate IVP by evolving a sequence of “fast” IVPs using any suitably accurate algorithm. This article introduces a new class of high-order implicit–explicit multirate methods that are designed for multirate IVPs in which the slow-changing dynamics are further split in an IMEX fashion. This new class, which we call implicit–explicit multirate infinitesimal stage-restart (IMEX-MRI-SR), both improves upon the previous implicit–explicit multirate infinitesimal generalized-structure additive Runge Kutta (IMEX-MRI-GARK) methods by allowing for far easier creation of new embedded methods, and extends multirate exponential Runge Kutta (MERK) methods by allowing the fast-changing dynamics to be nonlinear and the methods to be implicit. We leverage GARK theory to derive conditions for orders of accuracy up to four, and we provide second- and third-order accurate example methods, which are the first known embedded MRI methods with IMEX structure. We then perform numerical simulations demonstrating convergence rates and computational performance in both fixed-step and adaptive-step settings.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗
DOE OSTI2020

Controlled One‐pot Synthesis of Nickel Single Atoms Embedded in Carbon Nanotube and Graphene Supports with High Loading

Abstract Single‐atom catalysts (SACs) have attracted much attentions due to the advantages of high catalysis efficiency and selectivity. However, the controllable and efficient synthesis of SACs remains a significant challenge. Herein, we report a controlled one‐pot synthesis of nickel single atoms embedded on nitrogen‐doped carbon nanotubes (NiSA−N−CNT) and nitrogen‐doped graphene (NiSA−N−G). The formation of NiSA−N−CNT is due to the solid‐to‐solid rolling up mechanism during the high temperature pyrolysis at 800 °C from the stacked and layered Ni‐doped g‐C 3 N 4 , g‐C 3 N 4 −Ni structure to a tubular CNT structure. Addition of citric acid introduces an amorphous carbon source on the layered g‐C 3 N 4 −Ni and after annealing at the same temperature of 800 °C, instead of formation of NiSA−N−CNT, Ni single atoms embedded in planar graphene type supports, NiSA−N−G were obtained. The density functional theory (DFT) calculation indicates the introduction of amorphous carbon source substantially reduces the structure fluctuation or curvature of layered g‐C 3 N 4 ‐Ni intermediate products, thus interrupting the solid‐to‐solid rolling process and leading to the formation of planar graphene type supports for Ni single atoms. The as‐synthesized NiSA−N−G with Ni atomic loading of ∼6 wt% catalysts shows a better activity and stability for the CO 2 reduction reaction (CO 2 RR) than NiSA−N−CNT with Ni atomic loading of ∼15 wt% due to the open and exposed Ni single atom active sites in NiSA−N−G. This study demonstrates for the first time the feasibility in the control of the microstructure of carbon supports in the synthesis of SACs.

Zhao, Shiyong↗
DOE OSTI2020

Inverse design of two-dimensional graphene/h-BN hybrids by a regressional and conditional GAN

Design of materials with desired properties is currently laborious and heavily relies on intuition of researchers through a trial-and-error process. To tackle this challenge, in this work we propose a novel regressional and conditional generative adversarial network (RCGAN) for inverse design of representative two-dimensional materials, the graphene and boron-nitride (BN) hybrids. RCGAN incorporates a supervised regressor network, thus overcoming the common technical barrier in the traditional unsupervised GANs, which cannot generate data when fed with continuous and quantitative labels. RCGAN can autonomously generate graphene/BN hybrids given any target bandgap values. These structures are distinguished from the ones used for training and exhibit high diversity for a given bandgap. Moreover, they exhibit high fidelity, yielding bandgaps within ~10% MAE F of the desired bandgaps as validated by density functional theory (DFT) calculations. Analysis by the principle component analysis (PCA) and modified locally linear embedding (MLLE) reveals that the generator has successfully generated structures following the statistical distribution of the real structures. It implies the possibility of the RCGAN in recognizing physical rules hidden in the high-dimensional data. The novel strategy for designing regressional GAN architecture together with the successful application to inverse design of materials would inspire further exploration in research fields beyond materials.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Modeling separation of lanthanides via heterogeneous ligand binding

Individual lanthanide elements have physical/electronic/magnetic properties that make each useful for specific applications. Several of the lanthanides cations (Ln 3+ ) naturally occur together in the same ores. They are notoriously difficult to separate from each other due to their chemical similarity. Predicting the Ln 3+ differential binding energies (ΔΔE) or free energies (ΔΔG) at different binding sites, which are key figures of merit for separation applications, will help design of materials with lanthanide selectivity. We apply ab initio molecular dynamics (AIMD) simulations and density functional theory (DFT) to calculate ΔΔG for Ln 3+ coordinated to ligands in water and embedded in metal–organic frameworks (MOFs), and ΔΔE for Ln 3+ bonded to functionalized silica surfaces, thus circumventing the need for the computational costly absolute binding (free) energies ΔG and ΔE. Perturbative AIMD simulations of water-inundated simulation cells are applied to examine the selectivity of ligands towards adjacent Ln 3+ in the periodic table. Static DFT calculations with a full Ln 3+ first coordination shell, while less rigorous, show that all ligands examined with net negative charges are more selective towards the heavier lanthanides than a charge-neutral coordination shell made up of water molecules. Amine groups are predicted to be poor ligands for lanthanide-binding. Finally, we also address cooperative ion binding, i.e., using different ligands in concert to enhance lanthanide selectivity.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1978

Conversion loss and noise of microwave and millimeter-wave mixers. I - Theory. II - Experiment

The conversion loss and noise of microwave and millimeter-wave mixers are analyzed. Nonlinear capacitance, arbitrary embedding impedances, as well as shot, thermal and scattering noise arising in the diode, figure in the analysis. The anomalous mixer noise noted in millimeter-wave mixers by Kerr (1975) is shown to be explainable in terms of the correlation of down-converted components of the time-varying shot noise. A digital computer analysis of the conversion loss, noise, and output impedance of an 80-120-GHz mixer is also conducted.

Held, D. N.↗
NASA NTRS1983

Magnetic neutral sheets in evolving fields. I - General theory. II - Formation of the solar corona

The problem of the hydrostatic equilibrium of a large-scale magnetic field embedded in a fluid with infinite electrical conductivity is considered. It is pointed out that a necessary condition for static equilibrium is the invariance of the small-scale pattern in the field along the large-scale direction. A varying topological pattern implies that no fluid pressure distribution exists for which the field is everywhere static. Magnetic neutral sheets form, and dynamical reconnection of the field takes place. It is shown here that the invariance is also a sufficient condition for the existence of a fluid pressure distribution producing static equilibrium. Even in the simplest cases, however, the requirements on the fluid pressure are extreme and, a priori, are unlikely. It is concluded that almost all twisted flux tubes packed together produce dynamical nonequilibrium and dissipation of their twisting. This is the basic effect underlying the long-standing conjecture that the shuffling of the footpoints of the bipolar magnetic fields in the sun is responsible for heating the active corona. Attention is then given to the consequences of this general dynamical dissipation in the magnetic fields that produce the active corona of the sun. The footpoints of the field are continually manipulated by the subphotospheric convection in such a way that the lines of force are continually wrapped and rotated about one another.

Parker, E. N.↗
NASA NTRS1994

Detection of Delaminations in Composite Beams Using Piezoelectric Sensors

This paper investigates the feasibility of a proposed technique for detecting delamination using piezoelectric layers or patches embedded or bonded to a composite structure. Variations in the voltage generated in the piezoelectric layers indicates the presence and location of delamination, when the structure is excited either externally or via actuators. The theoretical foundations of a method for predicting the dynamic response of delaminated composite beams with piezoelectric layers are described. The governing equations are presented for the case of external vibroacoustic excitation, as well as, for the case of locally induced vibrations by some of the embedded piezoelectric elements. An exact solution is developed within the limits of linear laminate theory. Applications illustrate the feasibility of delamination detection in cantilever beams. The results illustrate that the proposed technique may provide accurate detection of the presence, size, and location of a delamination.

Saravanos, Dimitris A.↗
NASA NTRSDate not supplied

Embedding Differential Dynamic Logic in PVS

Differential dynamic logic (dL) is a formal framework for specifying and reasoning about hybrid systems, i.e., dynamical systems that exhibit both continuous and discrete behaviors. These kinds of systems arise in many safety- and mission-critical applications. This paper presents a formalization of dL in the Prototype Verification System (PVS) that includes the semantics of hybrid programs and dL’s proof calculus. The formalization embeds dL into the PVS logic, resulting in a version of dL whose proof calculus is not only formally verified, but is also available for the verification of hybrid programs within PVS itself. This embedding, called Plaidypvs (Properly Assured Implementation of dL for Hybrid Program Verification and Specification), supports standard dL style proofs, but further leverages the capabilities of PVS to allow reasoning about entire classes of hybrid programs. The embedding also allows the user to import the well-established definitions and mathematical theories available in PVS.

PVS↗
DOE OSTI2023

Synergistic double-atom catalysts of metal-boron anchored on g-C 2 N for electrochemical nitrogen reduction: Mechanistic insight and catalyst screening

The rational design of a novel catalytic center with a sound basis remains both challenging and rewarding for the electrochemical reduction of N 2 (eNRR), which has provided a feasible route for achieving clean and sustainable NH 3 production under ambient conditions. Herein, using density functional theory calculations, we demonstrate that hybrid metal (M)-boron (B) double-atom catalysts (DACs) embedded in g-C 2 N substrate (M-B@C 2 N, M = 3d, 4d and 5d transition metals) can achieve both high catalytic activity and high selectivity in eNRR. The proposed M-B@C 2 N DACs have exhibited impressive feasibility and stability thanks to the resilient and robust C 2 N substrate with abundant pyridinic N atoms distributed among right-sized pore structures. Our results reveal that like the metal center, the embedded B atom can actively involve in Ntriple bondN bond activation via π*-backdonation mechanism concomitant with the substantial charge transfer to adsorbed *N 2 , leading to sizable Nsingle bondN bond elongation. Accordingly, both adsorption energy and Nsingle bondN bond length of *N 2 can be employed as catalytic descriptors for predicting eNRR activity in terms of the limiting potentials (UL). Using high-throughput screening method, we found that six M-B@C 2 N candidates have stood out as the outstanding electrocatalysts for driving eNRR, namely, M = Ti (U L = 0 V), Mo (U L = 0 V), Nb (U L = -0.04 V), W (U L = -0.23 V), Zr (U L = -0.26 V), V (U L = -0.28 V). The underlying origin is attributed to the balanced and constrained N-affinity of M-B dual site working in synergy, which can thus be used as one important guide of catalyst design.

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

Upper-Tropospheric Troughs and North American Monsoon Rainfall in a Long-Term Track Dataset

The North American monsoon is frequently affected by transient, propagating upper tropospheric vorticity anomalies. Sometimes called Tropical Upper-Tropospheric Troughs (TUTTs), these features have been claimed to episodically enhance monsoon rainfall. Here, we track long-lived TUTTs in 40 years of reanalysis data, producing composites and case studies from 340 TUTTs which last, on average, 7 days as they move westward across the North American monsoon region. TUTTs are thought to form from midlatitude Rossby wave breaking; case studies from our dataset support this theory. TUTTs move westward within the easterly upper-level flow in which they are embedded. In vortex-centered composites along the full tracks of long-lived TUTTs, here, we find no detectable increase in rainfall within the main TUTT circulation. Instead, negative precipitation anomalies lie within about 500 km of the TUTT center. Quasi-geostrophic ascent occurs in the southeast quadrant of TUTTs but is confined to the upper troposphere and does not appear to interact with precipitation. Positive anomalies of ascent and rainfall occur south and southeast of TUTTs but lie outside the main TUTT vortex, perhaps indicating concurrent variations in nearby climatological precipitation maxima. In contrast with previous case studies and subjective analyses that showed TUTTs enhance precipitation in parts of northwestern Mexico, our composites along the tracks of long-lived TUTTs portray these systems, to first order, as strong vorticity anomalies trapped in the upper troposphere that interact only weakly and indirectly with precipitation.

54 ENVIRONMENTAL SCIENCES↗