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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 379 records · Page 21
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Unconventional optical properties of 2D Janus SMoSe induced by structural asymmetry

The Janus SMoSe monolayer that is best-known for its structural asymmetry is found to exhibit unconventional optical properties compared with its counterpart MoSe 2 . Optical transmittance measurements on monolayers that are directly synthesized on sapphire substrates reveal that the transmittance, as well as the real and imaginary parts of the optical dielectric constants of Janus SMoSe obtained from the Kramers–Kronig constrained analysis, show strong dependence on the polarization direction of the incident light. Meanwhile, the transmittance of the unpolarized light of Janus SMoSe becomes insensitive to light at incident angles up to 30°. The intrinsic dipoles induced by the structural asymmetry of Janus SMoSe are believed to produce these distinct optical properties. Finally, by estimating the optical absorption of the intrinsic dipoles and tracing their dependence on the light incident angles, we speculate that the dipoles are not perpendicularly aligned to the in-plane direction of the monolayer, but rather tilted by a small angle between 0° and 10°.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Stress-induced phase transitions in nanoscale CuInP 2 S 6

Using the Landau-Devonshire approach and available experimental results, we constructed multiwell thermodynamic potential of the layered ferroelectric CuInP 2 S 6 (CIPS). The analysis of temperature dependences of the dielectric permittivity and lattice constants for different applied pressures unexpectedly reveals the critically important role of a nonlinear electrostriction in this material. With the nonlinear electrostriction included we calculated the temperature and pressure phase diagrams and spontaneous polarization of a bulk CIPS, within the assumed range of applicable temperatures and applied pressures. Using the developed thermodynamic potential, we revealed the strain-induced phase transitions in thin epitaxial СIPS films, as well as the stress-induced phase transitions in СIPS nanoparticles, the shape of which varies from prolate needles to oblate disks. Furthermore, w also revealed the strong influence of a mismatch strain, elastic stress, and shape anisotropy on the phase diagrams and polar properties of a nanoscale CIPS, and derived analytical expressions allowing for elastic control of the nanoscale CIPS polar properties. Hence obtained results can be of particular interest for the strain engineering of nanoscale layered ferroelectrics.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2022

Observation of broken inversion and chiral symmetries in the pseudogap phase in single- and double-layer bismuth-based cuprates

We deduce the symmetry of the pseudogap phase in the single- and double-layer bismuth-based cuprate superconductors, where charge and pseudogap order onset concurrently, by measuring and analyzing their circular and linear photogalvanic responses, which are related linearly to the chirality and inversion breaking, respectively, of the order parameter. After separating out the trivial contribution arising from the surface where inversion symmetry is already broken, we show that both responses start below the pseudogap temperature T* and grow below it to a sizable magnitude, revealing the broken symmetries in the bulk of the crystal. Through a detailed analysis of the dependence of the signals on the angle of incidence, the polarization of the light, and the orientation of the crystal, we are able to discover that the point group symmetry below T* is limited to mm2 or mm21– groups. Here, taking into account formation of domains and previous measurements, our results narrow down the possible symmetries of the microscopic origin of the phase transition(s) at T*, which leads to the conclusion that while charge order may affect the observed symmetry it is not the main cause of the pseudogap order parameter.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Quantifying molecular deformation in polymer melts by a generalized Zimm plot approach

The Zimm plot has been widely used to characterize the molecular dimensions of polymers from small-angle scattering experiments, where the reciprocal intensity is analyzed as a function of the square of the magnitude of the scattering wavevector Q. Here, this work explores the benefits of analyzing the reciprocal scattering intensity from deformed polymers, extending the original Zimm plot to anisotropic materials. In the small-angle limit, a tensorial extension of the Guinier law is found for the gyration tensor and the reciprocal single-chain structure factor. In the high-Q limit, application of the spherical harmonic expansion technique to the reciprocal structure factor permits direct model-independent analysis of spatially dependent molecular deformation of polymers. Additionally, the contributions from high-order spherical harmonics become insignificant in the reciprocal-intensity representation. The proposed generalized Zimm plot approach is demonstrated computationally with the affine deformation model and the Rouse model, and experimentally with small-angle neutron scattering measurements of deformed polystyrene melts.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Dynamic Structure Discovery Applied to the Ion Transport in the Ubiquitous Lithium-ion Battery Electrolyte LP30

The electrolytes of the today omnipresent lithium-ion batteries (LIBs) have for more than 25 years been based upon 1 M LiPF 6 in a 50:50 EC:DMC mixture—commonly known as LP30. The success of the basic design of the LP30 electrolyte, with many variations and additions made over the years, is unchallenged. Yet, some molecular level fundamentals of LP30 are surprisingly elusive: the structure of the first solvation shell of the Li + cation is still a topic of current debate; the details of the dynamics are not fully understood; the interpretation of structural and dynamic properties is highly dependent on the analysis methods used; the contributions by different species to the ion transport and the energetics involved are not established. We here apply dynamic structure discovery analysis as implemented in CHAMPION to molecular dynamics simulation trajectories to bring new light on the structure and dynamics within LP30 and especially the (Li + ) ion transport to rationalize further development of LIB electrolytes.

25 ENERGY STORAGE↗
DOE OSTI2021

A Big Problem for Small Earthquakes: Benchmarking Routine Magnitudes and Conversion Relationships with Coda Envelope-Derived Mw in Southern Kansas and Northern Oklahoma

Earthquake magnitudes are widely relied upon measures of earthquake size. Although moment magnitude (M w ) has become the established standard for moderate and large earthquakes, difficulty in reliably measuring seismic moments for small (generally M w <4) earthquakes has meant that magnitudes for these events remain plagued by a patchwork of inconsistent measurement scales. Because of this, magnitudes of small earthquakes and statistics derived from them can be biased. Furthermore, because small earthquakes are much more numerous than large ones, many applications, such as seismic hazard modeling, depend critically on analysis of events characterized by magnitudes other than M w . Therefore, to assess this problem, we apply coda envelope analysis to reliably determine moment magnitudes for a case study of small earthquakes from northern Oklahoma and southern Kansas. Not surprisingly, we find significant differences among M L , m bLg , and M w for M ~2–4 earthquakes examined here. More troublingly, we find that relations designed to convert other magnitudes to M w , which are relied upon for important applications such as seismic hazard analysis, often increase rather than decrease this bias for our dataset. In our case study, we find that converted magnitudes can result in a systematic bias sometimes exceeding 0.5 magnitude units, a difference that typically corresponds to a factor of ~3 in seismicity rate. Moreover, we find a correspondingly large bias in Gutenberg–Richter b-values, controlled primarily by inaccurate magnitude scaling in the conversion relationships. Although this study focuses on a relatively small geographic area, we can expect that similar issues exist with varying severity in other regions. Therefore, magnitudes of small earthquakes and their associated statistics, including seismicity rates and b-values, should be treated with caution.

58 GEOSCIENCES↗
DOE OSTI2020

Foundations of an Electric Mobility Strategy for the City of Mexicali

The Foundations of an Electric Mobility Strategy for the city of Mexicali aligns with numerous energy, environmental, and transport plans and will help Mexicali meet multiple related goals. Mexicali’s energy mix, with 28% renewables, already enables plugin electric vehicles (PEVs) to reduce the mass of greenhouse gases (GHGs) per km driven 2/3 below that of their conventional counterparts. This GHG benefit will increase should Mexicali take steps to further increase their share of renewables in their electricity supply. Beyond increasing renewables, Mexicali could possibly deploy PEVs so that electric load is added in the right location (depending on further analysis of substations and feeders) and at the right time (between 21:00 and 11:00) in order to minimize grid upgrade costs. There are a handful of charge timing control mechanisms –at various stages of development– that Mexicali could implement. Transport electrification can facilitate mass transit by powering buses, trains, and small vehicles that get people from their homes or work to the transit stations and vice versa. Mexicali could utilize fleets as early PEV adopters in order to gain acceptance and add electric vehicle supply equipment (EVSE). Recommended prioritization of different types of fleets are suggested in this report: transit buses, school buses, airport ground support equipment (GSE), refuse trucks, taxis, shuttle buses, campus vehicles, delivery trucks, utility trucks, and finally semitrailers. There are a handful of policy options that Mexicali could use to incentivize fleets to purchase PEVs, including mandates, economic incentives, energy performance contracts, waivers to access restrictions, electricity discounts, and EVSE requirements in building codes. Mexicali’s taxi fleet was an early adopter of PEVs and had experienced some challenges—mostly related to the insufficient range of the taxis due to hot weather. In this report, we strategize ways to extend the range of the current electric taxis, including ways to make charging more convenient to the drivers, and more suggestions for appropriate vehicles to purchase in the future. This report also includes the groundwork of geotracking Mexicali’s taxi fleet so that more detailed recommendations can be made in the future. Once fleets have increased PEV acceptance and EVSE installations, the market will be ready to expand to private vehicle owners. In order to do this, more EVSE needs to be installed in the right locations. This mobility strategy lays out general local areas where EVSE could be well utilized, based on traffic patterns, land use, and demographic data. Mexicali could approach businesses within these areas that would likely make suitable hosts, based on how well they can profit from the additional business that EVSE would bring. Mexicali could then adopt a series of purchase incentives (including sales tax waivers or access to high-occupancy vehicles [HOV] lanes) that would encourage private vehicle owners to purchase PEVs. Purchase incentives run the risk of creating equity issues, which can be countered by promoting electrification in mass transit, creating more HOV lanes that have PEV exemptions, and installing EVSEs in underserved communities. Private PEV ownership will require a set of experts that Mexicali can help train, including PEV repair technicians, EVSE installation electricians, and first responders.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2020

Exploratory Efforts to Constrain Geologic Material Properties from Remote Sensing Data: Joint Study (FY2020 Final Report)

Identification and characterization of underground events from surface or remote data requires a thorough understanding of the rock material properties. However, material properties usually come from borehole data, which is expensive and not always available. A potential alternative is to use topographic characteristics to approximate the strength, but this has never been done before quantitatively. Here we present the results from the first steps towards this goal. We have found that there are strong correlations between compressive and tensile strengths and slopes, but these correlations vary depending on data analysis details. Rugosity may be better correlated to strength than slope values. More comprehensive analyses are needed to fully understand the best method of predicting strength from topography for this area. We also found that misalignment of multiple GIS datasets can have a large influence on the ability to make interpretations. Lastly, these results will require further study in a variety of climatic conditions before being applicable to other sites.

58 GEOSCIENCES↗
DOE OSTI2020

Fast Computational Algorithms for Partial Differential Equations and Uncertainty Quantifications

This project concerned the construction, testing and analysis of computational algorithms for solving parameterized and stochastic partial differential equations. The study and understanding of equations of this type is of fundamental importance in numerous engineering and scientific applications. Examples include simulation of plasma dynamics in models of electric propulsion and nuclear fusion, simulation of multiphase flows, such as the flow of water, gas and oil in reservoirs, and structural analysis of the dependence of structures on materials. Parametrization is used in such settings when properties of the models such as viscosity of fluids or electric resistivity of materials are not precisely understood and instead are treated as random variables. The resulting solutions are themselves random, and having such solutions will enable engineers to use probabilistic methods to assess the likelihood of events, for example, whether a pollutant in a liquid will exceed a limit, and to use such analyses to develop ways to ensure positive outcomes. Construction of accurate (high resolution) computational solutions is expensive, requiring significant computer time and computational resources, and there is need to reduce computational cost to make simulation useful and effective. The aim of the project was to construct algorithms to efficiently compute surrogate solutions to parameterized problems to allow for efficient and accurate simulation. The technical approach used focused on two related strategies, based on rank-reduction methods and reduced-order models. These methods construct surrogate solutions of parameter-dependent models by projection or interpolation into low-dimensional approximation spaces. Cost savings are achieved if the low-dimensional spaces can be identified and constructed efficiently and if the resulting low-dimensional algebraic systems can be solved cheaply. Accomplishments include: Theoretical and empirical demonstration of the effectiveness of fast multigrid solution strategies for computing low-rank representations of parameter-dependent solutions to discrete partial differential equations, including the first proof establishing so-called textbook convergence properties for low-rank methods. Development of efficient solution algorithms for solving nonlinear parameter-dependent partial differential equations used in models of fluid dynamics. Developent of efficient algorithms for low-rank representation of solutions of time-dependent simulations of fluid dynamics using multi-dimensional tensor representations of solutions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Exploratory Efforts to Constrain Geologic Material Properties from Remote Sensing Data: A Joint Study

Identification and characterization of underground events from surface or remote data requires a thorough understanding of the rock material properties. However, material properties usually come from borehole data, which is expensive and not always available. A potential alternative is to use topographic characteristics to approximate the strength, but this has never been done before quantitatively. Here we present the results from the first steps towards this goal. We have found that there are strong correlations between compressive and tensile strengths and slopes, but these correlations vary depending on data analysis details. Rugosity may be better correlated to strength than slope values. More comprehensive analyses are needed to fully understand the best method of predicting strength from topography for this area. We also found that misalignment of multiple GIS datasets can have a large influence on the ability to make interpretations. Lastly, these results will require further study in a variety of climatic conditions before being applicable to other sites.

42 ENGINEERING↗
DOE OSTI2024

Negative Medium-Voltage Direct Current Discharges in Air under Simulated Sub-Atmospheric Pressures for All-Electric Aircraft

The increase in the global temperature due to greenhouse gas emissions is a major concern to the world. To achieve the goal of zero emissions by 2050 in the USA the practical realization of all-electric vehicles, particularly all-electric aircraft (AEA), is important. For the design of electrical power systems (EPSs) in all-electric aircraft, a bipolar medium-voltage direct current (MVDC) system of ±5 kV is being investigated. However, several challenges manifest when using such voltages in a low-pressure environment. One of the main challenges is the partial discharge (PD) behavior of the insulation. It is important to study the PD behavior of the insulation by simulating the aviation environment in the lab. This work aimed to study the partial discharge behavior of air under a negative DC voltage in a needle-to-plane electrode geometry by simulating the aviation pressures in the lab. The partial discharge inception voltage (PDIV) and the breakdown voltage (BDV) show an obvious pressure-dependent variation. Regression analysis was performed to better understand the relationship between the PDIV and pressures. Plots were drawn for the average discharge current at each voltage step until breakdown. This paper’s findings can provide valuable insight into the design of EPS for an AEA. To the best of our knowledge, such a study has not been carried out to date.

air discharge↗
NASA NTRS1972

Area influences and floating potentials in Langmuir probe measurements.

Analysis of the influence of a relatively small reference electrode on a Langmuir probe measurement of plasma density and temperature. The analysis employs the collisionless theory of Laframboise for spherical and cylindrical probes and in a completely general way includes a broad range of electron densities and temperatures, as well as all possible values of ion mass and multiplicity of ionization. It is shown that a ratio alpha of reference-electrode area to probe area of 10,000 will guarantee no distortion of the measurement as a result of a shifting reference-electrode potential. It is further shown that the constraint on alpha can be relaxed by approximately two orders of magnitude when the charge-normalized ion mass is decreased from 200 to 1 amu and the ratio of reference-electrode radius to Debye length is decreased from 100 to 0. An additional result of the analysis is the dependence of a probe's floating potential on its geometry and radius, as well as on the properties of the plasma. A discussion of the latter result reveals in a striking manner the significant differences between the ion-current responses of spherical and cylindrical probes.

Szuszczewicz, E. P.↗
NASA NTRS1974

Buckling of conical shell with local imperfections

Small geometric imperfections in thin-walled shell structures can cause large reductions in buckling strength. Most imperfections found in structures are neither axisymmetric nor have the shape of buckling modes but rather occur locally. This report presents the results of a study of the effect of local imperfections on the critical buckling load of a specific axially compressed thin-walled conical shell. The buckling calculations were performed by using a two-dimensional shell analysis program referred to as the STAGS (Structural Analysis of General Shells) computer code, which has no axisymmetry restrictions. Results show that the buckling load found from a bifurcation buckling analysis is highly dependent on the circumferential arc length of the imperfection type studied. As the circumferential arc length of the imperfection is increased, a reduction of up to 50 percent of the critical load of the perfect shell can occur. The buckling load of the cone with an axisymmetric imperfections is nearly equal to the buckling load of imperfections which extended 60 deg or more around the circumference, but would give a highly conservative estimate of the buckling load of a shell with an imperfection of a more local nature.

Cooper, P. A.↗
NASA NTRS1974

Hydrogen transport in alpha titanium

Permeation experiments after nitriding the inlet surface of a hollow cylindrical membrane were conducted. Permeation data on two additional specimens given pre-oxidation or pre-nitriding treatments at both inlet and outlet surfaces are presented in terms of Arrhenius plots. Additionally, an analysis of geometry dependence on permeation rate was made for several specimens including the ones mentioned above. For simplicity in this report, the term as-polished is used to refer to a specimen which is either as-polished or is as-polished, pre-oxidized and annealed.

Johnson, D. L.↗
NASA NTRS1974

Recent developments on time-dependent calculation of nonequilibrium flows

It is shown that, in a time-dependent nonequilibrium flow analysis, erroneous and unstable solutions can result from the use of temperature equations and flow variables other than pressure in fitting the bow shock. A formulation is presented that has been critically evaluated by comparison with a previous one and found to yield steady and more accurate solutions in conserving total enthalpy.

Li, C. P.↗