SEARCH · Search NASA

Results for “gradient structure”

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.

SourceResearch connectionFrom yearThrough year

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,405 records · Page 78

All sources NASA NTRS DOE OSTI

NASA NTRSDate not supplied

Assimilation of SMAP Observations Over Land Improves the Simulation and Prediction of Tropical Cyclone Idai

This work is focused on the role of soil moisture in the prediction of tropical cyclones (TCs) approaching land and after landfall. Soil moisture conditions can impact the circulation and structure of an existing tropical cyclone (TC) when part or all of the circulation is over land. For example, dry land surface conditions may lead to faster dissipation of a TC over land (often associated with changes in precipitation structure), whereas very wet conditions may help sustain or in rare cases re-intensify a TC. Moreover, the presence of strong soil moisture gradients may affect the symmetry and development of the TC circulation leading to changes in its over-land track. While the link between soil moisture conditions and TC evolution in proximity to land is relatively well understood in theory, applications of these findings in the context of numerical weather prediction (NWP) have been limited. Here we present a case study that explores the potential of improving TC predictions through an improved soil moisture initialization in an NWP framework. Specifically, we examine the impact of assimilating observations from the NASA Soil Moisture Active Passive (SMAP) mission into the NASA Goddard Earth Observing System (GEOS) global weather model on the prediction of South-West Indian Ocean TC Idai (2019). SMAP provides accurate L-band (1.4 GHz) brightness temperatures (Tb) observations that are sensitive to soil moisture globally and at high revisit times of 2-3 days. It has previously been shown that the assimilation of SMAP Tb observations significantly improves modeled land surface states. Thus, it is expected that SMAP can be used to constrain land surface initial conditions and potentially benefit TC forecasts. Here we present two sets of retrospective forecasts of TC Idai that are compared in an Observing System Experiment framework at ¼ degree resolution: (i) forecasts initialized from an analysis that is comparable to the GEOS operational analysis (without SMAP Tb assimilation) and (ii) forecasts initialized from an analysis that additionally assimilates SMAP brightness temperature observations over land using a weakly-coupled land analysis. We find that the assimilation of SMAP meaningfully improves the representation of TC Idai’s structure as well as the prediction of its intensity and track. The analyzed TC size, as measured by the wind speed radius, is improved by up to 18% in the analysis with SMAP assimilation relative to the control run. The forecast intensity error, measured against the observed intensity, is reduced by up to 23%. At the 1/4-degree resolution used here, GEOS unavoidably under-estimates TC intensity and over-estimates TC size. The SMAP assimilation therefore corrects the model in the right direction, leading to a storm that is more energetic and more compact. Furthermore, we find that the along-track forecast error is reduced by up to 34%, indicating a more accurate propagation speed, which is consistent with the fact that TC speed over land is strongly affected by surface processes. The impact of SMAP assimilation on the forecast cross-track error is neutral. Across the TC forecast skill metrics used here, the improvements from SMAP DA are largest at lead times of 36 to 72 hours, suggesting that the predictability of forecasts at shorter lead times may be dominated by short-term convective processes, while the land and its longer memory gains in importance as a source of predictability on a 2-3 day timescale. We further investigated the underlying mechanisms leading to the skill improvements from SMAP data assimilation by isolating the land areas that directly influence TC Idai using a back trajectory analysis. We find that the assimilation of SMAP leads to wetter soil moisture conditions that cause an increased latent heat flux, which ultimately results in TC analyzed representation that has higher column-integrated total moisture content and total energy compared to the analysis in the control run without SMAP assimilation. Overall, the results highlight that the assimilation of SMAP observations into a global numerical weather prediction model can lead to pronounced improvements of TC predictions. This is a crucial step towards a better mitigation of the socio-economic impact of landfalling TCs and thus safeguarding human lives. Finally, our study presents an event-based approach that assesses the impact of land data assimilation for a particular weather event rather than by globally averaging differences in skill. We argue that global skill assessments – while necessary – can mute the impact of land data assimilation, because the land’s influence on the atmosphere is constrained to certain locations and certain times. Instead, the event-based approach better highlights the true potential of land data assimilation in the context of NWP, especially for extreme events when accurate predictions are critical.

Jana Kolassa↗

DOE OSTI2025

Static Subspace Approximation for Random Phase Approximation Correlation Energies: Applications to Materials for Catalysis and Electrochemistry

Modeling complex materials using high-fidelity, ab initio methods at low cost is a fundamental goal for quantum chemical software packages. The GW approximation and random phase approximation (RPA) provide a unified description of both electronic structure and total energies using the same physics in a many-body perturbative approach that can be more accurate than generalized-gradient density functional theory (DFT) methods. However, GW/RPA implementations have historically been limited to either specific materials classes or application toward small chemical systems. Here, the static subspace approximation allows for reduced cost full-frequency GW/RPA calculations and has previously been benchmarked thoroughly for GW calculations. Here, we describe our approach to including partial occupations of electronic orbitals in full-frequency GW and RPA calculations for the study of electrocatalysts. We benchmarked RPA total energy calculations using the subspace approximation across a diverse test suite of materials for a variety of computational parameters. The benchmarking quantifies the impact of different extrapolation procedures for representing the static polarizability at infinite screened cutoff, and shows that using screened cutoffs above 20-25 Ryd result in diminishing accuracy returns for predicting RPA total energies. Additionally, for moderately sized electrocatalytic models, 2-3 times fewer computational resources are used to compute RPA total energies by representing the static polarizability with 20-30% of the static subspace basis, with an error of approximately 0.01 eV or better in RPA adsorption energy calculations. Finally, we show that for these electrochemical models RPA can shift DFT adsorption energy shifts by up to 0.5 eV and that GW can frequently shift DFT eigenvalues of surface and adsorbate states by approximately 0.5-1 eV.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1983

On the shock cell structure and noise of supersonic jets

A linear solution modeling the shock cell structure of an axisymmetric supersonic jet operated at off-design conditions is developed by the method of multiple-scales. The model solution takes into account the gradual spatial change of the mean flow in the downstream direction. Turbulence in the mixing layer of the jet has the tendency of smoothing out the sharp velocity and density gradients induced by the shocks. To simulate this effect, eddy viscosity terms are incorporated in the model. It is known that the interaction between the quasi-periodic shock cells and the downstream propagating large turbulence structures in the mixing layer of the jet is responsible for the generation of broadband shock associated noise. Experimentally, the dominant part of this noise has been found to originate from the part of the jet near the end of the potential core. Calculated shock cell spacing at the end of the jet core according to the present model is used to estimate the peak frequencies of the shock associated noise for a range of observation angles. Very favorable agreement with experimental measurements is found.

Tam, C. K. W.↗

DOE OSTI2019

First-Principles Calculations to Investigate the Structural, Electronic, and Half-Metallic Properties of Ti{sub 2}RhSn{sub 1-x}Si{sub x}, Ti{sub 2}RhSn{sub 1-x}Ge{sub x}, and Ti{sub 2}RhGe{sub 1-x}Si{sub x} (x = 0, 0.25, 0.5, 0.75, and 1) Quaternary Heusler Alloys

The structural, electronic, and magnetic properties of Ti{sub 2}RhSn{sub 1-x}Si{sub x}, Ti{sub 2}RhSn{sub 1-x}Ge{sub x}, and Ti{sub 2}RhGe{sub 1-x}Si{sub x} (x = 0, 0.25, 0.5, 0.75, and 1) quaternary Heusler alloys have been investigated using first-principles density functional theory within generalized gradient approximation (GGA) and local spin-density approximation with Hubbard-U corrections (LSDA+U). The calculations have been performed using the full-potential linearized augmented Plane wave plus local orbitals method. The crystal structures of Ti{sub 2}RhSn{sub 1-x}Si{sub x}, Ti{sub 2}RhSn{sub 1-x}Ge{sub x}, and Ti{sub 2}RhGe{sub 1-x}Si{sub x} were found to be cubic in (F-43m) symmetry for x = 0, 1 and cubic in (P-43m) symmetry for x = 0.25, 0.75, while tetragonal in (P-4m2) symmetry for x = 0.5. The results show that all Ti{sub 2}RhSn1-xSix, Ti{sub 2}RhGe{sub 0.75}Si{sub 0.25}, and Ti{sub 2}RhGe alloys are half-metallic ferrimagnetic. These new materials are good candidates for potential applications in spintronic.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2022

The symmetric quasi-classical model using on-the-fly time-dependent density functional theory within the Tamm–Dancoff approximation

The primary computational challenge when simulating nonadiabatic ab initio molecular dynamics is the unfavourable compute costs of electronic structure calculations with molecular size. Simple electronic structure theories, like time-dependent density functional theory within the Tamm–Dancoff approximation (TDDFT/TDA), alleviate this cost for moderately sized molecular systems simulated on realistic time scales. Although TDDFT/TDA does have some limitations in accuracy, an appealing feature is that, in addition to including electron correlation through the use of a density functional, the cost of calculating analytic nuclear gradients and nonadiabatic coupling vectors is often computationally feasible even for moderately sized basis sets. Here in this work, some of the benefits and limitations of TDDFT/TDA are discussed and analysed with regard to its applicability as a ‘back-end’ electronic structure method for the symmetric quasi-classical Meyer–Miller model (SQC/MM). In order to investigate the benefits and limitations of TDDFT/TDA, SQC/MM is employed to predict and analyse a prototypical example of excited-state hydrogen transfer in gas-phase malonaldehyde. Then, the ring-opening dynamics of selenophene are simulated, which highlight some of the deficiencies of TDDFT/TDA. Additionally, some new algorithms are proposed that speed up the calculation of analytic nuclear gradients and nonadiabatic coupling vectors for a set of excited electronic states.

molecular dynamics↗

NASA NTRSDate not supplied

Boundary-Layer Flow Simulations Over Ablating Woven Thermal Protection System Material

Spallation is the mechanical removal of small chunks of material gets removed typically due to high shear conditions of the flow field. This reduces the ability of the thermal protection system (TPS) material to protect the spacecraft as well as cause turbulence in the flow causing higher heating rates. In this work, we focus on the material removal through ablation and high shear flow within the boundary layer region of woven TPS material. Woven TPS (WTPS) material is the latest class of material developed by NASA, to be used within the next generation of space flights. They are complex interlocked weaves designed to create a rigid structure that is highly resistant to heat and can be easily designed and tailored for a wide variety of entry environments. Due to material removal resulting from chemical degradation, the structural integrity of TPS material is affected. Spallation occurs when this structurally compromised material is exposed to the high shear flow conditions within the boundary layer. In order to understand the spallation mechanism within WTPS material, we first perform the material removal simulations which occur primarily through oxidation to obtain the microstructure at various stages of degradation. These simulations are performed using the Porous Microstructure Analysis (PuMA) software developed at NASA Ames. The micro-structure geometry used within these simulations were generated artificially to be similar to the 3D weave architecture of MSR-EEV (Mars Sample Return - Earth Entry Vehicle). The various eroded TPS micro-structures are then subjected to the boundary layer flow conditions to obtain critical surface quantities which contribute to the structural failure mechanism such as heat flux, pressure, and shear stress. The direct simulation Monte Carlo (DSMC) methodology is used to perform these simulations in order to accurately capture the strong gradients within the high-temperature boundary layer flow over the intricate geometry of WTPS material. The boundary layer profile is directly taken from the Computational Fluid Dynamics (CFD) simulation and provided as boundary conditions to the DSMC inlet and outlet. Further, the variation of these properties as the microstructure undergoes changes due to oxidation is also investigated. Finally, these quantities are used as input in PuMA to understand the material expansion/compression and strain within the woven TPS geometry and help in developing a comprehensive spallation and structure failure model.

microstructure↗

NASA NTRSDate not supplied

Boundary-Layer Flow Simulations Over Ablating Woven Thermal Protection System Material

microstructure↗

NASA NTRS1994

Simple atmospheric perturbation models for sonic-boom-signature distortion studies

Sonic-boom propagation from flight level to ground is influenced by wind and speed-of-sound variations resulting from temperature changes in both the mean atmospheric structure and small-scale perturbations. Meteorological behavior generally produces complex combinations of atmospheric perturbations in the form of turbulence, wind shears, up- and down-drafts and various wave behaviors. Differences between the speed of sound at the ground and at flight level will influence the threshold flight Mach number for which the sonic boom first reaches the ground as well as the width of the resulting sonic-boom carpet. Mean atmospheric temperature and wind structure as a function of altitude vary with location and time of year. These average properties of the atmosphere are well-documented and have been used in many sonic-boom propagation assessments. In contrast, smaller scale atmospheric perturbations are also known to modulate the shape and amplitude of sonic-boom signatures reaching the ground, but specific perturbation models have not been established for evaluating their effects on sonic-boom propagation. The purpose of this paper is to present simple examples of atmospheric vertical temperature gradients, wind shears, and wave motions that can guide preliminary assessments of nonturbulent atmospheric perturbation effects on sonic-boom propagation to the ground. The use of simple discrete atmospheric perturbation structures can facilitate the interpretation of the resulting sonic-boom propagation anomalies as well as intercomparisons among varied flight conditions and propagation models.

Ehernberger, L. J.↗

DOE OSTI2026

A comprehensive first-principles study of the effects of the exchange-correlation functional and magnetism on defect and diffusion properties of the CoCrNi medium-entropy alloy

The present work is a novel, systematic study of the effect of density functional theory input parameters on the vacancy formation energy (VFE), migration barrier for diffusion, and electronic structure for each element in the CoCrNi medium-entropy alloy (MEA). In particular, the novelties include: (1) calculating the aforementioned properties of Co, Cr, or Ni, in the CoCrNi MEA using magnetic and non-magnetic states, and two versions of the generalized gradient approximation: Perdew, Burke, and Ernzerhof (PBE) and the PBE version for solids (PBEsol), and (2) a detailed comparison of 0 K activation energy to experimental creep activation energies. First-principles calculations at 0 K are performed using the Vienna ab-initio simulation package. Special quasirandom structures (SQS) and Widom-type substitution are employed. For each element, Co, Cr, or Ni, non-magnetic calculations result in a higher VFE and larger range of calculated values for the configurations studied. The averaged migration barrier is the highest for Co in the CoCrNi for three of four sets of calculation parameters in the configurations studied. Finally, the results indicate that the average 0 K activation energy for diffusion makes up 70–80% of the experimental creep activation energy, depending on the exchange-correlation functional employed.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Natural nanoparticle complexes at water-water interfaces

Aqueous two-phase systems (ATPSs) with multifunctional attributes have significant promise as biomimetic materials, but current approaches do not harness their full potential. Here, we show that ATPSs can be stabilized to form microcapsules by the interfacial assembly of chitin nanofibers (ChNF) and rod-like cellulose nanocrystals (CNC). The high structural stability of the ChNF/CNC complexes integrates permeability and transport across the membrane at the liquid/liquid interface. Driven by density and osmotic stress gradients, the microcapsules show switchable motility, including cyclic meniscus-climbing and subsurface transport. These observations demonstrate a self-regulating system with potential for cargo transfer, cell biomimicry, as well as ATPSs-based microreactors and microrobots.

Bioinspired materials↗

DOE OSTI2018

Effect of hydrogenation on the structure and magnetic properties of an iron oxide cluster

The structure and properties of the Fe8O12Hn clusters (n = 0–18) are computed using the all-electron density functional theory with the generalized gradient approximation for the exchange–correlation potential. The ground state of Fe8O12 is found to be a singlet state having a bi-capped octahedron geometry. Upon hydrogenation, the octahedral framework of Fe is retained in Fe8O12Hn up to n < 7, beyond which point the iron octahedron transforms into a cube. Hydrogen atoms are bound to oxygen atoms up to n = 12, but they bind to the faces of the Fe8 cube when n > 12. The total spin magnetic moment of a Fe8O12Hn cluster is larger than 6 μB for 1 ≤ n ≤ 18, except for n = 8 and 10, where the lowest total energy states are antiferromagnetic singlets. The reason for this deviation from the general behavior in the Fe8O12Hn series is attributed to the collective superexchange phenomenon. Surprisingly, the total spin magnetic moment of a Fe8O12Hn cluster is found to be substantially larger than the total spin magnetic moment of the bare Fe8 cluster when n = 12–18. All of the Fe8O12Hn clusters are stable with respect to an abstraction of a single hydrogen atom but are unstable toward the abstraction of an H2 dimer when n =10 and n = 14–18.

Gutsev, G. L.↗

DOE OSTI2021

Well-balanced treatment of gravity in astrophysical fluid dynamics simulations at low Mach numbers

We report accurate simulations of flows in stellar interiors are crucial to improving our understanding of stellar structure and evolution. Because the typically slow flows are merely tiny perturbations on top of a close balance between gravity and the pressure gradient, such simulations place heavy demands on numerical hydrodynamics schemes. We demonstrate how discretization errors on grids of reasonable size can lead to spurious flows orders of magnitude faster than the physical flow. Well-balanced numerical schemes can deal with this problem. Three such schemes were applied in the implicit, finite-volume SEVEN-LEAGUE HYDRO code in combination with a low-Mach-number numerical flux function. We compare how the schemes perform in four numerical experiments addressing some of the challenges imposed by typical problems in stellar hydrodynamics. We find that the α-β and deviation well-balancing methods can accurately maintain hydrostatic solutions provided that gravitational potential energy is included in the total energy balance. They accurately conserve minuscule entropy fluctuations advected in an isentropic stratification, which enables the methods to reproduce the expected scaling of convective flow speed with the heating rate. The deviation method also substantially increases accuracy of maintaining stationary orbital motions in a Keplerian disk on long timescales. The Cargo–LeRoux method fares substantially worse in our tests, although its simplicity may still offer some merits in certain situations. Overall, we find the well-balanced treatment of gravity in combination with low Mach number flux functions essential to reproducing correct physical solutions to challenging stellar slow-flow problems on affordable collocated grids.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Electron hopping heat transport in molecules

The realization of single-molecule thermal conductance measurements has driven the need for theoretical tools to describe conduction processes that occur over atomistic length scales. In macroscale systems, the principle that is typically used to understand thermal conductivity is Fourier’s law. At molecular length scales, however, deviations from Fourier’s law are common in part because microscale thermal transport properties typically depend on the complex interplay between multiple heat conduction mechanisms. Here, the thermal transport properties that arise from electron transfer across a thermal gradient in a molecular conduction junction are examined theoretically. We illustrate how transport in a model junction is affected by varying the electronic structure and length of the molecular bridge in the junction as well as the strength of the coupling between the bridge and its surrounding environment. Three findings are of note: First, the transport properties can vary significantly depending on the characteristics of the molecular bridge and its environment; second, the system’s thermal conductance commonly deviates from Fourier’s law; and third, in properly engineered systems, the magnitude of electron hopping thermal conductance is similar to what has been measured in single-molecule devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2018

On-Chip Laser-Power Delivery System for Dielectric Laser Accelerators

We propose an on-chip optical-power delivery system for dielectric laser accelerators based on a fractal “tree-network” dielectric waveguide geometry. Here, this system replaces experimentally demanding free-space manipulations of the driving laser beam with chip-integrated techniques based on precise nanofabrication, enabling access to orders-of-magnitude increases in the interaction length and total energy gain for these miniature accelerators. Based on computational modeling, in the relativistic regime, our laser delivery system is estimated to provide 21 keV of energy gain over an acceleration length of 192 μm with a single laser input, corresponding to a 108-MV/m acceleration gradient. The system may achieve 1 MeV of energy gain over a distance of less than 1 cm by sequentially illuminating 49 identical structures. These findings are verified by detailed numerical simulation and modeling of the subcomponents, and we provide a discussion of the main constraints, challenges, and relevant parameters with regard to on-chip laser coupling for dielectric laser accelerators.

43 PARTICLE ACCELERATORS↗

DOE OSTI2023

Assessment of Directionally Solidified Eutectic Sm–Fe(Co)–Ti Alloys as Permanent Magnet Materials

Sm–Fe–Ti and Sm–Fe0.8Co0.2–Ti alloys were prepared via arc-melting and directionally solidified on a water-cooled copper hearth. The as-solidified alloys featured cells of the Sm(Fe,Co,Ti)12–Ti(Fe,Co) 2+δ –(α-Fe) lamellar eutectic. The lamellae of Sm(Fe,Co,Ti)12 phase with a crystal structure of the ThMn12 type were less than 0.2 μm thick, and had their [001] easy-magnetization directions oriented along the temperature gradient of the solidification. The eutectic microstructure led to an increased coercivity, especially in the Co-added alloys. Below 250 °C, this coercivity was found not to vary much with temperature with a temperature coefficient of -0.18 %/°C. However, the modest absolute values, reaching only 0.7 kOe, are insufficient for utilization of the directionally solidified alloys as anisotropic permanent magnets.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Nondiffractive beam shaping for enhanced optothermal control in metal additive manufacturing

High thermal gradients and complex melt pool instabilities involved in powder bed fusion–based metal additive manufacturing using focused Gaussian-shaped beams often lead to high porosity, poor morphological quality, and degraded mechanical performance. We show here that Bessel beams offer unprecedented control over the spatiotemporal evolution of the melt pool in stainless steel (SS 316L) in comparison to Gaussian beams. Notably, the nondiffractive nature of Bessel beams enables greater tolerance for focal plane positioning during 3D printing. We also demonstrate that Bessel beams significantly reduce the propensity for keyhole formation across a broad scan parameter space. High-speed imaging of the melt pool evolution and solidification dynamics reveals a unique mechanism where Bessel beams stabilize the melt pool turbulence and increase the time for melt pool solidification, owing to reduced thermal gradients. Consequently, we observe a distinctively improved combination of high density, reduced surface roughness, and robust tensile properties in 3D-printed test structures.

36 MATERIALS SCIENCE↗

DOE OSTI2025

Design and validation of a nanosecond short-wave infrared streak camera using gaseous detonation experiments

A custom short-wave infrared (SWIR) galvanometric streak camera was developed to provide nanosecond- scale, time-resolved optical diagnostics. The system was designed as a compact, mechanically driven alternative to traditional tube-based streak cameras, using a galvanometer mirror and multiple-reflection optical path to achieve high temporal resolution while maintaining electronic synchronization for trigger sequencing. Temporal resolution achieved 139.5 ns/px, allowing direct conversion of image-slope gradients to physical wave velocities. The instrument was validated using hydrogen-oxygen-argon detonations within a modular detonation tube, capturing transient emission structures and post-detonation decay behavior with microsecond precision. Although signal levels in filtered configurations were limited by lens transmission and detector sensitivity, the system successfully resolved intensity rise and decay characteristics across 10-60 % argon mixtures. The observed trends demonstrate the feasibility of compact galvanometer-based streak systems for high-speed SWIR imaging in reactive environments!

42 ENGINEERING↗

NASA NTRS1977

The structure of W49 A as deduced from molecular and recombination line observations

The molecular cloud complex W49 A has been observed in the 2.6-mm CO line, the 2-cm H2CO line, and the H76-alpha recombination line. These observations are most consistent with a picture of the complex in which a large H II region lies between two massive molecular clouds. Using a simple hydrodynamic model coupled with calculations of radiative transfer in the recombination lines, it is found that many of the spectral-line and continuum observations obtained on this region can be naturally explained, including: (1) the multiple structure observed in the molecular lines and the single structure in the recombination lines; (2) the local standard of rest (LSR) velocities of both the molecular and recombination lines; (3) the velocity gradients observed in the lines; (4) the continuum emission from the H II region; and (5) the line widths and line-to-continuum ratios of the recombination lines.

Mufson, S. L.↗