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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Interplay of Surface and Interior Modes in Exciton–Phonon Coupling at the Nanoscale

Exciton-phonon coupling (EXPC) plays a key role in the optoelectronic properties of semiconductor nanocrystals (NCs), but a microscopic picture of EXPC is still lacking, particularly regarding the magnitude and scaling with NC size, the dependence on phonon frequency, and the role of the NC surface. The computational complexity associated with accurately describing excitons and phonons has limited previous theoretical studies of EXPC to small NCs, noninteracting electron-hole models, and/or a small number of phonon modes. We develop an atomistic approach for describing EXPC in NCs of experimentally relevant sizes. We validate our approach by calculating the reorganization energies, a measure of EXPC, for CdSe and CdSe-CdS core-shell NCs, finding good agreement with experimental measurements. We demonstrate that exciton formation distorts the NC lattice primarily along the coordinates of low-frequency acoustic modes. Modes at the NC surface play a significant role in smaller NCs while interior modes dominate for larger systems.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2021

First-Row Transition Metals Complexes with Fused Oxazolidine (FOX) Ligands

In this comprehensive study, we report the syntheses and crystal structures of 6 fused oxazolidine (FOX) bicycles and 22 complexes with FOX ligands. The structures are compared to the few FOX complexes found in literature. For our investigations, we developed synthetic strategies to selectively synthesize chiral or achiral FOX bicycles with pyridyl substituents. The coordination chemistry of the chiral and achiral FOX compounds with first-row transition metals is discussed in an indepth analysis of the crystal structures. We found that the binding modes of the ligands are dependent on the configuration of the FOX backbone and on the steric demand of the substituents which were introduced to the pyridyl groups. Here, the configuration of the FOX ligands is retained during the coordination of metal(II) ions such as Mn 2+ , Fe 2+ , Co 2+ , Ni 2+ , Cu 2+ . Reactions of these metal ions with chiral FOX ligands lead to the formation of chiral complexes. In contrast, stronger Lewis acidic metal(III) ions, such as Fe 3+ or Al 3+ , induce an isomerization of the chiral FOX ligands to their achiral diastereomers.

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

X-point effects on the ideal MHD modes in tokamaks in the description of dual-poloidal-region safety factor

The flux coordinates with dual-region safety factor (q) in the poloidal direction are developed in this work. The X-point effects on the ideal MHD modes in tokamaks are then analyzed using this coordinate system. Since the X-point effects mainly affect the edge region, the modes localized at the tokamak edge are particularly examined. Two types of modes are studied. The first is related to the conventional peeling or peeling-ballooning modes. The mode existence aligned with the local magnetic field in the poloidally core region as observed experimentally is confirmed. The X points are shown to contribute to a stabilizing effect for the conventionally treated modes with the surface-averaged q and with the tokamak edge portion truncated. The other is the axisymmetric modes localized in the vicinity of X points, which can affect the cross-field-line transport near the X points. The existence of axisymmetric modes points to the possibility of applying a toroidally axisymmetric resonant magnetic perturbation (RMP) in the X-point area for mitigating the edge localized modes, which can be an alternative to the current RMP design. The dual q description also has important implications for the existing non-axisymmetric RMP concept. It helps to understand why the RMP suppression of edge localized modes is difficult to achieve in the double-null tokamak configurations and points to the possibility of further improving the current RMP concept by considering the alignment to the local q.

Fourier analysis↗
NASA NTRS2017

Design and Principles Enabling the Space Reference FOM

A first complete draft of the Simulation Interoperability Standards Organization (SISO) Space Reference Federation Object Model (FOM) has now been produced. This paper provides some insights into its capabilities and discusses the opportunity for reuse in other domains. The focus of this first version of the standard is execution control, time management and coordinate systems, well-known reference frames, as well as some basic support for physical entities. The biggest part of the execution control is the coordinated start-up process. This process contains a number of steps, including checking of required federates, handling of early versus late joiners, sharing of federation wide configuration data and multi-phase initialization. An additional part of Execution Control is the coordinated and synchronized transition between Run mode, Freeze mode and Shutdown. For time management, several time lines are defined, including real-time, scenario time, High Level Architecture (HLA) logical time and physical time. A strategy for mixing simulations that use different time steps is introduced, as well as an approach for finding common boundaries for fully synchronized freeze. For describing spatial information, a mechanism with a set of reference frames is specified. Each reference frame has a position and orientation related to a parent reference frame. This makes it possible for federates to perform calculations in reference frames that are convenient to them. An operation on the Moon can be performed using lunar coordinates whereas an operation on Earth can be performed using Earth coordinates. At the same time, coordinates in one reference frame have an unambiguous relationship to a coordinate in another reference frame. While the Space Reference FOM is originally being developed for Space operations, the authors believe that many parts of it can be reused for any simulation that has a focus on physical processes with one or more coordinate systems, and require high fidelity and repeatability.

Moeller, Bjoern↗
NASA NTRS2002

Decomposition-Based Failure Mode Identification Method for Risk-Free Design of Large Systems

When designing products, it is crucial to assure failure and risk-free operation in the intended operating environment. Failures are typically studied and eliminated as much as possible during the early stages of design. The few failures that go undetected result in unacceptable damage and losses in high-risk applications where public safety is of concern. Published NASA and NTSB accident reports point to a variety of components identified as sources of failures in the reported cases. In previous work, data from these reports were processed and placed in matrix form for all the system components and failure modes encountered, and then manipulated using matrix methods to determine similarities between the different components and failure modes. In this paper, these matrices are represented in the form of a linear combination of failures modes, mathematically formed using Principal Components Analysis (PCA) decomposition. The PCA decomposition results in a low-dimensionality representation of all failure modes and components of interest, represented in a transformed coordinate system. Such a representation opens the way for efficient pattern analysis and prediction of failure modes with highest potential risks on the final product, rather than making decisions based on the large space of component and failure mode data. The mathematics of the proposed method are explained first using a simple example problem. The method is then applied to component failure data gathered from helicopter, accident reports to demonstrate its potential.

Tumer, Irem Y.↗
NASA NTRS2010

Preliminary Characterizations of Altair Lunar Lander Slosh Dynamics and Some Implications for TVC Design

During thrust maneuvers, the sloshing of fuel in partially filled tanks could interact with the controlled system in such a way as to cause the overall system to be unstable. This failure mode could be a result of poor coordination between systems engineers of Structures, Propulsion, GN&C, Mission Operations, and other subsystems. Attentions to the following is a minimum: Placements of fuel tanks, Tank shapes and baffle designs, Separation of TVC BW from slosh mode frequencies, Adequacy of excursion range of engine gimbal actuators in all engine burns, BW of sensors (e.g., gyroscopes) and actuators (e.g., engine gimbal), Structural frequencies of spacecraft and engine mounts, Prediction of S/C's c.m. location, canting of gimbal null axis, others. Check overall TVC performance via validated simulation test bed. Modeling fuel slosh during spacecraft thrusting maneuvers • Placement of fuel tanks to guarantee stable interactions between fuel slosh mode and the S/C rigid-body mode • Estimation of slosh frequencies (as a function of mission phases): – Estimation of slosh mode damping • Some implications for Thrust Vector Control design: – Selection of TVC controller bandwidth – Adequacy of the excursion range of engine gimbal actuator • TVC system design: Complex Interactions between GN&C, Propulsion, Structure, and Other Subsystems

Thrust vector control↗
NASA NTRS1987

A new method to real-normalize measured complex modes

A time domain subspace iteration technique is presented to compute a set of normal modes from the measured complex modes. By using the proposed method, a large number of physical coordinates are reduced to a smaller number of model or principal coordinates. Subspace free decay time responses are computed using properly scaled complex modal vectors. Companion matrix for the general case of nonproportional damping is then derived in the selected vector subspace. Subspace normal modes are obtained through eigenvalue solution of the (M sub N) sup -1 (K sub N) matrix and transformed back to the physical coordinates to get a set of normal modes. A numerical example is presented to demonstrate the outlined theory.

Wei, Max L.↗
DOE OSTI2022

Homologous Alkali Metal Copper Rare-Earth Chalcogenides A 2 Cu 2 n Ln 4 Q 7+ n ( n = 1, 2, 3)

Twenty-seven new members of the A 2 Cu 2n Ln 4 Q 7+n (A = Cs, Rb; Ln = La-Nd, Sm, Gd-Yb; Q = S, Se) homologous series were synthesized in one of three structural types (indicated by n = 1, 2, 3). All the compounds contained 3D frameworks with alkali-metal-containing tunnels. For each increment in n, one Cu 2 Q was added, which was incorporated into the framework as an edge-sharing tetrahedron by replacing a square planar chalcogenide site. High-throughput DFT calculations predicted many of the phases to be thermodynamically stable. These predictions were compared with the synthesis results for the phases formed in each composition space. In the syntheses, heavier lanthanides showed a preference to start forming the n = 3 ACu 3 Ln 2 Q 5 , which is consistent with the predictions. RbCuNd 2 Se 4 and RbCuTb 2 Se 4 were found to be thermally stable under vacuum at temperatures up to 1000 °C. Optical measurements revealed band gaps of 1.55(5) and 1.62(5) eV for CsCuCe 2 Se 4 and RbCuTb 2 Se 4 , respectively, and a work function of 4.83(5) eV for CsCuPr 2 Se 4 . Additionally, some n = 3 ACu 3 Ln 2 Qs compounds exhibit a negative phonon mode because of a copper atom coordination, which may distort to a trigonal planar geometry at sufficiently low temperatures. The dynamic instabilities and the predicted distortion in the copper tetrahedra for the n = 3 ACu 3 Ln 2 Q 5 compounds were found to have a linear relationship with the atomic number of the lanthanides and the electronegativity of the lanthanides. In conclusion, the A 2 Cu 2 n Ln 4 Q 7+n compounds can potentially find application as high-temperature thermoelectric materials and other semiconductors.

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

Quantum dynamical effects of vibrational strong coupling in chemical reactivity

Abstract Recent experiments suggest that ground state chemical reactivity can be modified when placing molecular systems inside infrared cavities where molecular vibrations are strongly coupled to electromagnetic radiation. This phenomenon lacks a firm theoretical explanation. Here, we employ an exact quantum dynamics approach to investigate a model of cavity-modified chemical reactions in the condensed phase. The model contains the coupling of the reaction coordinate to a generic solvent, cavity coupling to either the reaction coordinate or a non-reactive mode, and the coupling of the cavity to lossy modes. Thus, many of the most important features needed for realistic modeling of the cavity modification of chemical reactions are included. We find that when a molecule is coupled to an optical cavity it is essential to treat the problem quantum mechanically to obtain a quantitative account of alterations to reactivity. We find sizable and sharp changes in the rate constant that are associated with quantum mechanical state splittings and resonances. The features that emerge from our simulations are closer to those observed in experiments than are previous calculations, even for realistically small values of coupling and cavity loss. This work highlights the importance of a fully quantum treatment of vibrational polariton chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

A matrix completion algorithm for efficient calculation of quantum and variational effects in chemical reactions

This work examines the viability of matrix completion methods as cost-effective alternatives to full nuclear Hessians for calculating quantum and variational effects in chemical reactions. The harmonic variety-based matrix completion (HVMC) algorithm, developed in a previous study (https://doi.org/10.1063/5.0018326), exploits the low-rank character of the polynomial expansion of potential energy to recover, using a small sample, vibrational frequencies (square roots of nuclear Hessian eigenvalues) constituting the reaction path. Furthermore, these frequencies are essential for calculating rate coefficients using variational transition state theory with multidimensional tunneling (VTST-MT). HVMC performance is examined for four SN2 reactions and five hydrogen transfer reactions, with each H-transfer reaction consisting of at least one vibrational mode strongly coupled to the reaction coordinate. HVMC is robust and captures zero-point energies, vibrational free energies, zero-curvature tunneling, and adiabatic ground state and free energy barriers as well as their positions on the reaction coordinate. For medium to large reactions involving H-transfer, with the exception of the most complex Ir catalysis system, less than 35% of total eigenvalue information is necessary for accurate recovery of key VTST-MT observables.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Dynamic Microgrids in Resilient Distribution Systems With Reconfigurable Cyber-Physical Networks

Modern distribution systems energized by inverter-interfaced distributed generators (DGs) operate as coupled cyber-physical networks (C/P-networks), where the controllable components in the physical network (P-network) are coordinated through the cyber network (C-network). The concept of dynamic microgrids (MGs) operation has been adopted to enable distribution system autonomous operation with varying electric boundaries. To further enhance system operation resiliency and flexibility, dynamic MGs operation with reconfigurable C/P-networks is discussed in this work. An evaluation framework is proposed to assess the operational feasibility of distribution feeders with multiple inverter-based dynamic MGs and come out with possible restoration solutions in the context of cross-layer C/P-network reconfiguration. Furthermore, distributed controllers are developed for components with different operating characteristics to realize seamless system topology variations and provide coordinated secondary regulation in various operation modes. Furthermore, the proposed evaluation framework along with the developed distributed controller has been validated using a Hardware-in-the-Loop (HIL) real-time CPS testbed.

24 POWER TRANSMISSION AND DISTRIBUTION↗
NASA NTRS1985

Characterization of MMIC devices for active array antennas

Certain aspects of monlithic microwave integrated circuit (MMIC) interconnectivity were investigated. Considerations that lead to preserving the inherently reproducible characteristics of the MMIC are proposed. It is shown that at radio frequencies (RF) greater than 20 GHz, the transition from the MMIC device to other transmission media must be an accurate RF match. It is proposed that the RF match is sufficiently critical to include the transition as part of the delivered MMIC package. The model to analyze several transitions is presented. This model consists of a succession of abrupt discontinuities in printed circuit transmission lines. The analysis of these discontinuities is achieved by the Spectral Galerkin technique, to establish the modes and mode that special effects should be coordinated by the active array antenna industry toward standardization of MMIC packaging and characterization.

Smetana, J.↗
NASA NTRS1985

Structural analysis model validation using modal test data

The design of a structure which can survive a prescribed dynamic environment is generally based on the use of an analytical model of the structure. The modal test is employed to verify the analytical model. This paper is concerned with the involved validation process, taking into account modal test results from realistic complex spacecraft structural systems as examples to demonstrate the proposed validation procedure. Attention is given to a load analysis model definition, a pretest analysis and test/analysis model, and the correlation parameters. Coordinate transformation is considered along with mode identification, frequency orthogonality, effective mass, mode shape, local kinetic energy, modal force, strain energy, and modal forces by acceleration measurements. Two examples are used to illustrate the procedure.

Chen, J.-C.↗
NASA NTRS1989

Interfacial wave theory for dendritic structure of a growing needle crystal. I - Local instability mechanism. II - Wave-emission mechanism at the turning point

The complicated dendritic structure of a growing needle crystal is studied on the basis of global interfacial wave theory. The local dispersion relation for normal modes is derived in a paraboloidal coordinate system using the multiple-variable-expansion method. It is shown that the global solution in a dendrite growth process incorporates the morphological instability factor and the traveling wave factor.

Xu, Jian-Jun↗
NASA NTRS1991

A simple 5-DOF walking robot for space station application

Robots on the NASA space station have a potential range of applications from assisting astronauts during EVA (extravehicular activity), to replacing astronauts in the performance of simple, dangerous, and tedious tasks; and to performing routine tasks such as inspections of structures and utilities. To provide a vehicle for demonstrating the pertinent technologies, a simple robot is being developed for locomotion and basic manipulation on the proposed space station. In addition to the robot, an experimental testbed was developed, including a 1/3 scale (1.67 meter modules) truss and a gravity compensation system to simulate a zero-gravity environment. The robot comprises two flexible links connected by a rotary joint, with a 2 degree of freedom wrist joints and grippers at each end. The grippers screw into threaded holes in the nodes of the space station truss, and enable it to walk by alternately shifting the base of support from one foot (gripper) to the other. Present efforts are focused on mechanical design, application of sensors, and development of control algorithms for lightweight, flexible structures. Long-range research will emphasize development of human interfaces to permit a range of control modes from teleoperated to semiautonomous, and coordination of robot/astronaut and multiple-robot teams.

Brown, H. Benjamin, Jr.↗
NASA NTRS1992

An improved lateral control wheel steering law for the Transport Systems Research Vehicle (TSRV)

A lateral control wheel steering law with improved performance was developed for the Transport Systems Research Vehicle (TSRV) simulation and used in the Microwave Landing System research project. The control law converted rotational hand controller inputs into roll rate commands, manipulated ailerons, spoilers, and the rudder to achieve the desired roll rates. The system included automatic turn coordination, track angle hold, and autopilot/autoland modes. The resulting control law produced faster roll rates (15 degrees/sec), quicker response to command reversals, and safer bank angle limits, while using a more concise program code.

Ragsdale, W. A.↗
NASA NTRS1992

Measurement of performance using acceleration control and pulse control in simulated spacecraft docking operations

Nine commercial airline pilots served as test subjects in a study to compare acceleration control with pulse control in simulated spacecraft maneuvers. Simulated remote dockings of an orbital maneuvering vehicle (OMV) to a space station were initiated from 50, 100, and 150 meters along the station's -V-bar (minus velocity vector). All unsuccessful missions were reflown. Five way mixed analysis of variance (ANOVA) with one between factor, first mode, and four within factors (mode, bloch, range, and trial) were performed on the data. Recorded performance measures included mission duration and fuel consumption along each of the three coordinate axes. Mission duration was lower with pulse mode, while delta V (fuel consumption) was lower with acceleration mode. Subjects used more fuel to travel faster with pulse mode than with acceleration mode. Mission duration, delta V, X delta V, Y delta V., and Z delta V all increased with range. Subjects commanded the OMV to 'fly' at faster rates from further distances. These higher average velocities were paid for with increased fuel consumption. Asymmetrical transfer was found in that the mode transitions could not be predicted solely from the mission duration main effect. More testing is advised to understand the manual control aspects of spaceflight maneuvers better.

Brody, Adam R.↗
NASA NTRSDate not supplied

Evaluation of the Recent Improvements of the Nowcast of Aerospace Ionizing Radiation System (NAIRAS)

The Nowcast of Aerospace Ionizing Radiation System (NAIRAS) model is a real-time, global, physics-based model used to assess radiation exposure now running in real-time and in run on request (RoR) mode at NASA Goddard’s Community Coordinated Modeling Center. NAIRAS was recently updated to extend the galactic cosmic ray (GCR) model to include ultra-heavy nuclei (Z=29-92, A=64-238) for single event effects assessment from high linear energy transfer processes, to expand the geomagnetic cutoff rigidity model to use the either the TS05 (Tsyganenko and Sitnov, 2005), T89 (Tsyganenko, 1989), or the International Geomagnetic Reference Field model (IGRF) magnetic field models, and to improve the solar energetic particle (SEP) proton spectral fitting to better represent relativist protons during ground level enhancements. Here, we evaluate the recent NAIRAS improvements for a range of conditions. First, we demonstrate the effect of choice in magnetic field model to the NAIRAS computed dosimetric quantities for a United States domestic flight and a transatlantic flight during the May 11, 2024 SEP event. Second, the effect of ultra-heavy ions on SEP dose rate is examined for two different flight trajectories during the top SEP events. Lastly, the effect of ultra-heavy ions on NAIRAS computed GCR dose rates at solar minimum and maximum is demonstrated.

Daniel B Phoenix↗