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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 163 records · Page 9

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NASA NTRS1993

NASA access mechanism: Graphical user interface information retrieval system

Access to online information sources of aerospace, scientific, and engineering data, a mission focus for NASA's Scientific and Technical Information Program, has always been limited to factors such as telecommunications, query language syntax, lack of standardization in the information, and the lack of adequate tools to assist in searching. Today, the NASA STI Program's NASA Access Mechanism (NAM) prototype offers a solution to these problems by providing the user with a set of tools that provide a graphical interface to remote, heterogeneous, and distributed information in a manner adaptable to both casual and expert users. Additionally, the NAM provides access to many Internet-based services such as Electronic Mail, the Wide Area Information Servers system, Peer Locating tools, and electronic bulletin boards.

Hunter, Judy↗

NASA NTRS1993

NASA Access Mechanism - Graphical user interface information retrieval system

Access to online information sources of aerospace, scientific, and engineering data, a mission focus for NASA's Scientific and Technical Information Program, has always been limited by factors such as telecommunications, query language syntax, lack of standardization in the information, and the lack of adequate tools to assist in searching. Today, the NASA STI Program's NASA Access Mechanism (NAM) prototype offers a solution to these problems by providing the user with a set of tools that provide a graphical interface to remote, heterogeneous, and distributed information in a manner adaptable to both casual and expert users. Additionally, the NAM provides access to many Internet-based services such as Electronic Mail, the Wide Area Information Servers system, Peer Locating tools, and electronic bulletin boards.

Hunter, Judy F.↗

DOE OSTI2024

ELECTRONIC STRUCTURE METHODS AND PROTOCOLS WITH APPLICATION TO DYNAMICS, KINETICS AND THERMOCHEMISTRY

Hydrocarbon combustion involves the reaction dynamics of a tremendous number of species beginning with many-component fuel mixtures and proceeding via a complex system of intermediates to form primary and secondary products. Combustion conditions corresponding to new advanced engines and/or alternative fuels rely increasingly on autoignition and low-temperature-combustion chemistry. In these regimes various transient radical species such as HO2, ROO·, ·QOOH, HCO, NO2, HOCO, and Criegee intermediates play important roles in determining the detailed as well as more general dynamics. A clear understanding and accurate representation of these processes is needed for effective modeling. Given the difficulties associated with making reliable experimental measurements of these systems, computation can play an important role in developing these energy technologies. Accurate calculations have their own challenges since even within the simplest dynamical approximations such as transition state theory, the rates depend exponentially on critical barrier heights and these may be sensitive to the level of quantum chemistry. Moreover, it is well-known that in many cases it is necessary to go beyond statistical theories and consider the dynamics. Quantum tunneling, resonances, radiative transitions, and non-adiabatic effects governed by spin-orbit or derivative coupling can be determining factors in those dynamics. Building upon progress made during a period of prior support through the DOE Early Career Program, this project combines developments in the areas of potential energy surface (PES) fitting and multistate multireference quantum chemistry to allow spectroscopically and dynamically/kinetically accurate investigations of key molecular systems (such as those mentioned above), many of which are radicals with strong multireference character and have the possibility of multiple electronic states contributing to the observed dynamics. An ongoing area of investigation is to develop general strategies for robustly convergent electronic structure theory for global multichannel reactive surfaces including diabatization of energy and other relevant surfaces such as dipole transition. Combining advances in ab initio methods with automated interpolative PES fitting allows the construction of high-quality PESs (incorporating thousands of high-level data) to be done rapidly through parallel processing on high-performance computing (HPC) clusters. In addition, new methods and approaches to electronic structure theory will be developed and tested through applications. This project will explore limitations in traditional multireference calculations (e.g., MRCI) such as those imposed by internal contraction, lack of high-order correlation treatment and poor scaling. Methods such as DMRG-based extended active-space CASSCF and various Quantum Monte Carlo (QMC) methods will be applied (including VMC/DMC and FCIQMC). Insight into the relative significance of different orbital spaces and the robustness of application of these approaches on leadership class computing architectures will be gained. Synergy with other components of this research program such as automated PES fitting and multireference quantum chemistry will be used to address challenges encountered by the standard approaches to computational thermochemistry (those being single-reference quantum chemistry and perturbative treatments of the anharmonic vibrational energy, which break down for some cases of electronic structure or floppy strongly coupled vibrational modes).

74 ATOMIC AND MOLECULAR PHYSICS↗

NASA NTRS1995

MEMS Technology for Space Applications

Micro-technology enables the manufacturing of all kinds of components for miniature systems or micro-systems, such as sensors, pumps, valves, and channels. The integration of these components into a micro-electro-mechanical system (MEMS) drastically decreases the total system volume and mass. These properties, combined with the increasing need for monitoring and control of small flows in (bio)chemical experiments, makes MEMS attractive for space applications. The level of integration and applied technology depends on the product demands and the market. The ultimate integration is process integration, which results in a one-chip system. An example of process integration is a dosing system of pump, flow sensor, micromixer, and hybrid feedback electronics to regulate the flow. However, for many applications, a hybrid integration of components is sufficient and offers the advantages of design flexibility and even the exchange of components in the case of a modular set up. Currently, we are working on hybrid integration of all kinds of sensors (physical and chemical) and flow system modules towards a modular system; the micro total analysis system (micro TAS). The substrate contains electrical connections as in a printed circuit board (PCB) as well as fluid channels for a circuit channel board (CCB) which, when integrated, form a mixed circuit board (MCB).

vandenBerg, A.↗

DOE OSTI2023

Real-time estimation of the electron temperature profile in DIII-D by leveraging neural-network surrogate models

Control of both the magnitude and the shape of tokamak profiles will be necessary to achieve stable, high-performance plasmas. In order to reject disturbances in real time, feedback-control algorithms rely on accurate real-time knowledge of the plasma state. When diagnostics alone are insufficient, either because they are limited in number or their measurements are too noisy, observers can be used to combine diagnostic data with a response model to provide a better estimation of different plasma properties. An observer has been developed to estimate the electron temperature profile in real time using both diagnostic data from the Thomson scattering system and a model based on the electron heat transport equation describing the evolution of the electron temperature profile. Here, neural network surrogate models are leveraged to help improve the overall model prediction while staying within computation time constraints for real-time use. The observer algorithm is shown in offline tests to produce smooth profiles that are consistent with both the diagnostic data and the electron heat transport equation. When implemented into the real-time plasma control system, this observer will provide valuable information on the electron temperature profile to many potential feedback-control applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

DOE OSTI2026

Evidence for strong electronic correlations in the bulk state of grey arsenic

Here, we investigate the electron band structure of grey arsenic, whose (111) face hosts the topological Shockley state. Interestingly, the bulk band close to the touching point with the surface state exhibits the characteristics of inelastic scattering. Moreover, the band structure analysis reveals linearity in the imaginary part of electron self-energy. These features are analogous to those observed in high-temperature superconductors and marginal Fermi liquid systems, respectively, where strong electronic correlations exist. Our results suggest that correlated many-body states can be connected by non-interacting topological states, providing a viable playground to explore the coupling between topological and correlated states via grey arsenic surface.

ARPES↗

DOE OSTI2022

Transferability of data-driven, many-body models for CO 2 simulations in the vapor and liquid phases

Here, extending on the previous work by Riera et al. [J. Chem. Theory Comput. 16, 2246–2257 (2020)], we introduce a second generation family of data-driven many-body MB-nrg models for CO 2 and systematically assess how the strength and anisotropy of the CO 2 –CO 2 interactions affect the models’ ability to predict vapor, liquid, and vapor–liquid equilibrium properties. Building upon the many-body expansion formalism, we construct a series of MB-nrg models by fitting one-body and two-body reference energies calculated at the coupled cluster level of theory for large monomer and dimer training sets. Advancing from the first generation models, we employ the charge model 5 scheme to determine the atomic charges and systematically scale the two-body energies to obtain more accurate descriptions of vapor, liquid, and vapor–liquid equilibrium properties. Challenges in model construction arise due to the anisotropic nature and small magnitude of the interaction energies in CO 2 , calling for the necessity of highly accurate descriptions of the multidimensional energy landscape of liquid CO 2 . These findings emphasize the key role played by the training set quality in the development of transferable, data-driven models, which, accurately representing high-dimensional many-body effects, can enable predictive computer simulations of molecular fluids across the entire phase diagram.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Quasi-Fermi liquid behavior in a one-dimensional system of interacting spinless fermions

We present numerical evidence for a paradigm in one-dimensional interacting fermion systems, whose phenomenology has traits of both Luttinger liquids and Fermi liquids. This state, dubbed a quasi-Fermi liquid, possesses a discontinuity in its fermion occupation number at the Fermi momentum. The excitation spectrum presents particlelike quasiparticles and absence of holelike quasiparticles, giving rise instead to edge singularities. Such a state is realized in a one-dimensional spinless fermion lattice Hamiltonian by fine-tuning the interactions to a regime where they become irrelevant in the renormalization group sense. We show, using uniform infinite matrix products states and finite-entanglement scaling analysis, that the system ground state is characterized by a Luttinger parameter K = 1 and a discontinuous jump in the fermion occupation number. We support the characterization with calculations of the spectral function that show a particle-hole asymmetry reflected in the existence of well-defined Landau quasiparticles above the Fermi level and edge singularities without the associated quasiparticles below. Furthermore, these results indicate that the quasi-Fermi liquid paradigm can be realized beyond the low-energy perturbative realm.

1-dimensional systems↗

DOE OSTI2022

Pathways to the Next-Generation Power System With Inverter-Based Resources: Challenges and recommendations

Managing the stability of today's electric power systems is based on decades of experience with the physical properties and control responses of large synchronous generators. Today's electric power systems are rapidly transitioning toward having an increasing proportion of generation from nontraditional sources, such as wind and solar (among others), as well as energy storage devices, such as batteries. In addition to the variable nature of many renewable generation sources (because of the weather-driven nature of their fuel supply), these newer sources vary in size - from residential-scale rooftop systems to utility-scale power plants - and they are interconnected throughout the electric grid, both from within the distribution system and directly to the high-voltage transmission system. Most important for our purposes, many of these new resources are connected to the power system through power electronic inverters. Collectively, we refer to these sources as inverter-based resources.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2026

Ferrimagnetism of ultracold fermions in a multiband Hubbard system

Strongly correlated materials feature multiple electronic orbitals, which are crucial to accurately understanding their many-body properties. In such multiband models, quantum interference can lead to flat energy bands with large degeneracy that gives rise to itinerant magnetic phases. Here, we report on signatures of a ferrimagnetic state realized in a Lieb lattice with ultracold fermions, characterized by antialigned magnetic moments with antiferromagnetic correlations, and concomitant with a finite spin polarization. The signatures remain robust when increasing repulsive interactions from the weakly interacting to the Heisenberg regime and emerge when continuously tuning the lattice unit cell from a square to a Lieb geometry. Our flexible approach paves the way toward exploring exotic phases, such as quantum spin liquids in kagome lattices and heavy fermion behavior in Kondo models.

Lebrat, Martin [Harvard Univ., Cambridge, MA (Unit↗

NASA NTRS1972

Resonance quasi-projection operators - Calculation of the super 2 S autoionization state of He/-/.

Development of a method to remedy the defects of the projection-operator technique for calculating electron resonances in scattering from many-electron targets. It is recommended that the projection operator Q be replaced by a quasi-projection operator which yields a discrete spectrum which can be made to be in essentially a unique correspondence with resonance energies. By relaxing the idempotency requirement, it is found possible to define two forms of this quasi-projection operator. The simpler of the two forms is tested on e-H and e-H(+) systems; the two lowest resonant energies differ by less than 0.01 eV from rigorous QHQ results. For many-electron targets it is further argued that replacement of the exact target eigenfunction by reasonable approximations in constructing the quasi-projection operator will affect neither the discreteness of the above-mentioned discrete spectrum nor the proximity of its eigenvalues to the resonant energies.

Temkin, A.↗

DOE OSTI2021

Melting phase diagram of bubble phases in high Landau levels

A low-disorder, two-dimensional electron system (2DES) subjected to a large perpendicular magnetic field and cooled to very low temperatures provides a rich platform for studies of many-body quantum phases. The magnetic field quenches the electrons' kinetic energy and quantizes the energy into a set of Landau levels, allowing the Coulomb interaction to dominate. In excited Landau levels, the fine interplay between short- and long-range interactions stabilizes bubble phases, Wigner crystals with more than one electron per unit cell. In this work, we present the screening properties of bubble phases, probed via a simple capacitance technique where the 2DES is placed between a top and a bottom gate and the electric field penetrating through the 2DES is measured. The bubbles formed at very low temperatures screen the electric field poorly as they are pinned by the residual disorder potential, allowing a large electric field to reach the top gate. As the temperature is increased, the penetrating electric field decreases and, surprisingly, exhibits a pronounced minimum at a temperature that appears to coincide with the melting temperature of the bubble phase. We deduce a quantitative phase diagram, as a function of Landau level filling factor (ν) and temperature, for the transition from the bubble to liquid phases for 4 ≤ ν ≤ 5.

2-dimensional systems↗

DOE OSTI2024

Excited-State and Nonadiabatic Molecular Dynamics Methods with Broad Applicability

Electronically excited states play a pivotal role in the capture, transformation, storage, and emission of radiative energy. Despite much recent progress for small model systems, excited state properties and dynamics in many larger molecular devices and materials have remained elusive for experiment and theory. Nonadiabatic transitions between electronic states turn radiative energy into heat and are particularly difficult to control. This project aims to develop new electronic structure and nonadiabatic molecular dynamics (NAMD) methods to simulate, predict, and ultimately control the flow and transformation of excitation energy in a wide-range of light-driven molecular devices such as dyes, photocatalysts, and fluorescence emitters.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2003

Effects Of Environmental And Operational Stresses On RF MEMS Switch Technologies For Space Applications

Micro Electro Mechanical Systems (MEMS) have been heralded for their ability to provide tremendous advantages in electronic systems through increased electrical performance, reduced power consumption, and higher levels of device integration with a reduction of board real estate. RF MEMS switch technology offers advantages such as low insertion loss (0.1- 0.5 dB), wide bandwidth (1 GHz-100 GHz), and compatibility with many different process technologies (quartz, high resistivity Si, GaAs) which can replace the use of traditional electronic switches, such as GaAs FETS and PIN Diodes, in microwave systems for low signal power (x < 500 mW) applications. Although the electrical characteristics of RF MEMS switches far surpass any existing technologies, the unknown reliability, due to the lack of information concerning failure modes and mechanisms inherent to MEMS devices, create an obstacle to insertion of MEMS technology into high reliability applications. All MEMS devices are sensitive to moisture and contaminants, issues easily resolved by hermetic or near-hermetic packaging. Two well-known failure modes of RF MEMS switches are charging in the dielectric layer of capacitive membrane switches and contact interface stiction of metal-metal switches. Determining the integrity of MEMS devices when subjected to the shock, vibration, temperature extremes, and radiation of the space environment is necessary to facilitate integration into space systems. This paper will explore the effects of different environmental stresses, operational life cycling, temperature, mechanical shock, and vibration on the first commercially available RF MEMS switches to identify relevant failure modes and mechanisms inherent to these device and packaging schemes for space applications. This paper will also describe RF MEMS Switch technology under development at NASA GSFC.

Jah, Muzar↗

DOE OSTI2023

Ontologizing health systems data at scale: making translational discovery a reality

Common data models solve many challenges of standardizing electronic health record (EHR) data but are unable to semantically integrate all of the resources needed for deep phenotyping. Open Biological and Biomedical Ontology (OBO) Foundry ontologies provide computable representations of biological knowledge and enable the integration of heterogeneous data. However, mapping EHR data to OBO ontologies requires significant manual curation and domain expertise. We introduce OMOP2OBO, an algorithm for mapping Observational Medical Outcomes Partnership (OMOP) vocabularies to OBO ontologies. Using OMOP2OBO, we produced mappings for 92,367 conditions, 8611 drug ingredients, and 10,673 measurement results, which covered 68–99% of concepts used in clinical practice when examined across 24 hospitals. When used to phenotype rare disease patients, the mappings helped systematically identify undiagnosed patients who might benefit from genetic testing. By aligning OMOP vocabularies to OBO ontologies our algorithm presents new opportunities to advance EHR-based deep phenotyping.

96 KNOWLEDGE MANAGEMENT AND PRESERVATION↗

NASA NTRS1992

A comparison of the reduced and approximate systems for the time dependent computation of the polar wind and multiconstituent stellar winds

The paper derives the 'reduced' system of equations commonly used to describe the time evolution of the polar wind and multiconstituent stellar winds from the equations for a multispecies plasma with known temperature profiles by assuming that the electron thermal speed approaches infinity. The reduced system is proved to have unbounded growth near the sonic point of the protons for many of the standard parameter cases. For the same parameter cases, the unmodified system exhibits growth in some of the Fourier modes, but this growth is bounded. An alternate system (the 'approximate' system) in which the electron thermal speed is slowed down is introduced. The approximate system retains the mathematical behavior of the unmodified system and can be shown to accurately describe the smooth solutions of the unmodified system. Other advantages of the approximate system over the reduced system are discussed.

Browning, G. L.↗

DOE OSTI2023

Many-Exciton Quantum Dynamics in a Ruddlesden–Popper Tin Iodide

We present a study on the many-body exciton interactions in a Ruddlesden–Popper tin halide, namely, (PEA) 2 SnI 4 (PEA = phenylethylammonium), using coherent two-dimensional electronic spectroscopy. The optical dephasing times of the third-order polarization observed in these systems are determined by exciton many-body interactions and lattice fluctuations. We investigate the excitation-induced dephasing (EID) and observe a significant reduction of the dephasing time with increasing excitation density as compared to its lead counterpart (PEA) 2 PbI 4 , which we have previously reported in a separate publication [J. Chem. Phys. 2020, 153, 164706]. Surprisingly, we find that the EID interaction parameter is four orders of magnitude higher in (PEA) 2 SnI 4 than that in (PEA) 2 PbI 4 . This increase in the EID rate may be due to exciton localization arising from a more statically disordered lattice in the tin derivative. This is supported by the observation of multiple closely spaced exciton states and the broadening of the linewidth with increasing population time (spectral diffusion), which suggests a static disordered structure relative to the highly dynamic lead-halide. Additionally, we find that the exciton nonlinear coherent lineshape shows evidence of a biexcitonic state with low binding energy (<10 meV) not observed in the lead system. We model the lineshapes based on a stochastic scattering theory that accounts for the interaction with a nonstationary population of dark background excitations. Our study provides evidence of differences in the exciton quantum dynamics between tin- and lead-based Ruddlesden–Popper metal halides (RPMHs) and links them to the exciton–exciton interaction strength and the static disorder aspect of the crystalline structure.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Electrochemical Random-Access Memory: Progress, Perspectives, and Opportunities

Non-von Neumann computing using neuromorphic systems based on analogue synaptic and neuronal elements has emerged as a potential solution to tackle the growing need for more efficient data processing, but progress toward practical systems has been stymied due to a lack of materials and devices with the appropriate attributes. Recently, solid state electrochemical ion-insertion, also known as electrochemical random access memory (ECRAM) has emerged as a promising approach to realize the needed device characteristics. ECRAM is a three terminal device that operates by tuning electronic conductance in functional materials through solid-state electrochemical redox reactions. This mechanism can be considered as a gate-controlled bulk modulation of dopants and/or phases in the channel. Early work demonstrating that ECRAM can achieve nearly ideal analogue synaptic characteristics has sparked tremendous interest in this approach. More recently, the realization that electrochemical ion insertion can be used to tune the electronic properties of many types of materials including transition metal oxides, layered two-dimensional materials, organic and coordination polymers, and that the changes in conductance can span orders of magnitude has further attracted interest in ECRAM as the basis for analogue synaptic elements for inference accelerators as well as for dynamical devices that can emulate a wide range of neuronal characteristics for implementation in analogue spiking neural networks. At its core, ECRAM shares many fundamental aspects with rechargeable batteries, where ion insertion materials are used extensively for their ability to reversibly store charge and energy. Computing applications, however, present drastically different requirements: systems will require many millions of devices, scaled down to tens of nanometers, all while achieving reliable electronic-state tuning at scaled-up rates and endurances, and with minimal energy dissipation and noise. Further, in this review, we discuss the history, basic concepts, recent progress, as well as the challenges and opportunities for different types of ECRAM, broadly grouped by their primary mobile ionic charge carrier, including Li, protons, and oxygen vacancies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗