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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 1,009 records · Page 56
All sourcesNASA NTRSDOE OSTI
NASA NTRS1993

Three-dimensional solidification and melting using magnetic field control

A new two-fluid mathematical model for fully three dimensional steady solidification under the influence of an arbitrary acceleration vector and with or without an arbitrary externally applied steady magnetic field have been formulated and integrated numerically. The model includes Joule heating and allows for separate temperature dependent physical properties within the melt and the solid. Latent heat of phase change during melting/solidification was incorporated using an enthalpy method. Mushy region was automatically captured by varying viscosity orders of magnitude between liquidus and solidus temperature. Computational results were obtained for silicon melt solidification in a parallelepiped container cooled from above and from a side. The results confirm that the magnetic field has a profound influence on the solidifying melt flow field thus changing convective heat transfer through the boundaries and the amount and shape of the solid accrued. This suggests that development of a quick-response algorithm for active control of three dimensional solidification is feasible since it would require low strength magnetic fields.

Dulikravich, George S.↗
DOE OSTI2021

Eshelby-twisted three-dimensional moiré superlattices

Twisted bilayers of van der Waals materials have recently attracted great attention due to their tunable, strongly correlated phenomena. In this work, we investigate the chirality-specific physics in three-dimensional moiré superlattices induced by Eshelby twist. Our direct density functional theory calculations reveal helical rotation leads to optical circular dichroism and chirality-specific nonlinear Hall effect, even though there is no magnetization or magnetic field. Both these phenomena can be reversed by changing the structural chirality. This provides a path to constructing chirality-specific materials.

2-dimensional systems↗
DOE OSTI2019

Topological kink plasmons on magnetic-domain boundaries

Two-dimensional topological materials bearing time reversal-breaking magnetic fields support protected one-way edge modes. Normally, these edge modes adhere to physical edges where material properties change abruptly. However, even in homogeneous materials, topology still permits a unique form of edge modes - kink modes - residing at the domain boundaries of magnetic fields within the materials. This scenario, despite being predicted in theory, has rarely been demonstrated experimentally. Here, we report our observation of topologically-protected high-frequency kink modes - kink magnetoplasmons (KMPs) - in a GaAs/AlGaAs two-dimensional electron gas (2DEG) system. These KMPs arise at a domain boundary projected from an externally-patterned magnetic field onto a uniform 2DEG. They propagate unidirectionally along the boundary, protected by a difference of gap Chern numbers in the two domains. They exhibit large tunability under an applied magnetic field or gate voltage, and clear signatures of nonreciprocity even under weak-coupling to evanescent photons.

36 MATERIALS SCIENCE↗
NASA NTRSDate not supplied

On Computationally Efficient Radiative Transfer Calculations for Three-dimensional Entry Problems

The current work presents an efficient simulation framework for rigorously modeling radiative fields emanating from non-equilibrium planetary entry flows in complex three-dimensional domains. Key to this endeavor is adoption of finite-volume discretization in lieu of brute-force ray tracing. This change in conjunction with mesh sweeping and Lebedev-type quadrature for angular integration allows spatial-angular resolution of radiative transfer to be performed in a computationally tractable manner. Additionally, a new methodology has been established to build standalone reduced-order spectral databases for non-equilibrium radiative properties that can be applied to a broad range of hypersonic planetary entry problems with minimal loss in accuracy. The efficacy of the new framework has been demonstrated on the atomic nitrogen radiative system. The resulting reduced-order model requires three orders-of-magnitude fewer spectral evaluations and results in a 95% decrease in memory footprint. A comparative study for representative forebody and afterbody lines-of-sight from Stardust, FIRE II, and meteor entries into the Earth atmosphere indicates that both total intensity variation and detailed spectra can be retrieved with as few as 625 reduced-order groups (contrasting with the 100,000 frequencies in the original full set model). Similarly, three-dimensional predictions of radiative heating experienced by the Orion forebody are in excellent agreement with legacy radiation solvers while requiring only a sliver (roughly 0.5%) of computing wall time.

3D radiation↗
NASA NTRSDate not supplied

On Computationally Efficient Radiative Transfer Calculations for Three-Dimensional Entry Problems

The current work presents an efficient simulation framework for rigorously modeling radiative fields emanating from non-equilibrium planetary entry flows in complex three-dimensional domains. Key to this endeavor is adoption of finite-volume discretization in lieu of brute-force ray tracing. This change in conjunction with mesh sweeping and Lebedev-type quadrature for angular integration allows spatial-angular resolution of radiative transfer to be performed in a computationally tractable manner. Additionally, a new methodology has been established to build standalone reduced-order spectral databases for non-equilibrium radiative properties that can be applied to a broad range of hypersonic planetary entry problems with minimal loss in accuracy. The efficacy of the new framework has been demonstrated on the atomic nitrogen radiative system. The resulting reduced-order model requires three orders-of-magnitude fewer spectral evaluations and results in a 95% decrease in memory footprint. A comparative study for representative forebody and afterbody lines-of-sight from Stardust, FIRE II, and meteor entries into the Earth atmosphere indicates that both total intensity variation and detailed spectra can be retrieved with as few as 625 reduced-order groups (contrasting with the 100,000 frequencies in the original full set model). Similarly, three-dimensional predictions of radiative heating experienced by the Orion forebody are in excellent agreement with legacy radiation solvers while requiring only a sliver (roughly 0.5%) of computing wall time.

3D radiation↗
DOE OSTI2021

First-Principles Study on the Electronic Properties of PDPP-Based Conjugated Polymer via Density Functional Theory

In this study, we focus on computational predictions of the electronic and optical properties of a one-dimensional periodic model of a single chain of a diketopyrrolopyrrole (DPP)-based conjugated polymer (PDPP3T) as a function of electronic configuration changes due to charge injection. Here, we employ density functional theory (DFT) to explore the ground-state and excited-state electronic properties as well as optical properties influenced by charge injection. We utilize both the Heyd–Scuseria–Ernzerhof (HSE06) and Perdew–Burke–Ernzerhof (PBE) functionals to predict the band gap and compute the absorption spectrum. Our DFT results point out that utilizing the HSE06 functional in conjunction with momentum sampling over the Brillouin zone can appropriately predict the band gap and absorption spectrum in good agreement with experimental data. Moreover, we explore the influence of charge-carrier injection on the electronic configuration of the PDPP3T polymer. Our results indicate that the injection of charge carriers into the PDPP3T semiconducting polymer model greatly affects the electrical properties and ends in a low band gap and high mobility of charge carriers in PDPP3T polymers, offering the potential to tailor the material electronic performance for organic photovoltaic and optoelectronic device applications.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

Insights into enhanced sodium ion storage mechanism in Fe 3 S 4 : The coupling of surface chemistry, microstructural regulation and 3D electronic transport

Sodium ion batteries (SIBs) are considered a potential energy storage technology due to their low cost and the abundance of sodium resources. Numerous strategies have been made to address the remaining challenges such as low electronic conductivity, huge volume change, and sluggish sodium ions kinetics. In spite of impressive advances, a comprehensive understanding of the microstructure-stability correlation remains elusive. Here, the three-dimensional (3D) Fe 3 S 4 flower-like hierarchical materials constructed from two-dimensional (2D) nanosheet building units were synthesized via a facile and cost-effective method. Instead of materials synthesis and performance evaluation, more attentions have been paid on the underlying coupling mechanism between microstructure design, surface chemistry and 3D electronic/ionic transport pathways. It found that the thin and stable SEI layer generated by ether-based electrolytes contributes to the stable surface chemistry and fast interfacial Na + ion transport, while 3D hierarchical structure enables short diffusion distance, volume change accomodation as well as stabilizing SEI layer. Taking advantage of the inherent high electronic conductivity in Fe 3 S 4 , we have demonstrated the paramount importance of the synergistic strategy to improve the stability of SIBs through X-ray nanotomography. In conclusion, this work explicitly illuminate the electrochemical stability mechanisms of 3D hierarchitectures and resolves new strategies to rational design SIBs anodes.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

Measurement of Physicochemical Properties of Lignin

Lignin is an essential cell wall component of lignocellulose. Unlike other major components such as cellulose and hemicellulose, lignin is a noncarbohydrate biopolymer and contributes to cell wall rigidity and hydrophobicity. Lignin’s unique properties contribute to the transportation of water and minerals in plants and protect against microbial attacks, while the latter property hinders the conversion of carbohydrates in lignocellulose. Also, its heterogeneity and structural complexity are major recalcitrance factors in biomass conversion. Various approaches (including genetically engineered plants, pulping, pretreatments, and fractionation processes) have been proposed to reduce and/or remove lignin for effective conversion of lignocellulose. Recently, interest in the biorefinery concept considers lignin as a potential feedstock in many applications; however, the technologies necessary to facilitate the economic production of many lignin-based products is still in its infancy. For the effective utilization of lignocellulose, understanding the physicochemical properties of lignin is the first and last step. It not only provides the key information about lignin structures in the original plant cell wall, conversion products, or residues, but also explains how the modification and/or conversion process affects lignin and biomass in general. Many different lignin characteristics, including physicochemical, morphological, and thermal properties, can be measured by diverse analytical techniques. This chapter introduces analytical methods that measure several essential physicochemical properties of lignin, such as molecular weights by gel permeation chromatography (GPC), quantitative and qualitative information of structural properties (interunit linkages and aromatic subunits) by one-dimensional and two-dimensional nuclear magnetic resonance (NMR), and hydroxyl group content by 31P NMR.

Yoo, Chang Geun↗
DOE OSTI2023

Single-shot observation of nonlinear pulse splitting in a Kerr medium

We report single-shot, time-resolved observation of self-steepening and temporal splitting of near-infrared, 50 fs, micro-joule pulses propagating nonlinearly in flint (SF11) glass. A coherent, smooth-profiled, 60-nm-bandwidth probe pulse that propagated obliquely to the main pulse through the Kerr medium recorded a time sequence of longitudinal projections of the main pulse’s induced refractive index profile in the form of a phase-shift “streak,” in which frequency–domain interferometry recovered with ∼10 fs temporal resolution. A three-dimensional simulation based on a unidirectional pulse propagation equation reproduced observed pulse profiles.

Chang, Yen-Yu↗
DOE OSTI2025

Evaluating the Effectiveness of Soil Profile Rehabilitation for Pluvial Flood Mitigation Through Two-Dimensional Hydrodynamic Modeling

Pluvial flooding, driven by increasingly impervious surfaces and intense storm events, presents a growing challenge for urban areas worldwide. In Baltimore City, MD, USA, climate change, rapid urbanization, and aging stormwater infrastructure are exacerbating flooding impacts, resulting in significant socio-economic consequences. This study evaluated the effectiveness of a soil profile rehabilitation scenario using a 2D hydrodynamic modeling approach for the Tiffany Run watershed, Baltimore City. This study utilized different extreme storm events, a high-resolution (1 m) LiDAR Digital Terrain Model (DTM), building footprints, and hydrological soil data. These datasets were integrated into a fully coupled 2D hydrodynamic model, the City Catchment Analysis Tool (CityCAT), to simulate urban flood dynamics. The pre-soil rehabilitation simulation revealed a maximum water depth of 3.00 m in most areas, with hydrologic soil groups C and D, especially downstream of the study area. The post-soil rehabilitation simulation was targeted at vacant lots and public parcels, accounting for 33.20% of the total area of the watershed. This resulted in a reduced water depth of 2.50 m. Additionally, the baseline runoff coefficient of 0.49 decreased to 0.47 following the rehabilitation, and the model consistently recorded a peak runoff reduction rate of 4.10 across varying rainfall intensities. The validation using a contingency matrix demonstrated true-positive rates of 0.75, 0.50, 0.64, and 0 for the selected events, confirming the model’s capability at capturing real-world flood occurrences.

Baltimore City↗
DOE OSTI2025

Visualizing the Three-Dimensional Arrangement of Hydrogen Atoms in Organic Molecules by Coulomb Explosion Imaging

Structure-sensitive methods based on femtosecond light or electron pulses are now making it possible to measure how molecular structures change during light-induced processes. Despite significant progress, high-fidelity imaging of nuclear positions remains a challenge even for relatively small molecular systems and, notably, regarding the positions of hydrogen atoms. As demonstrated in recent work, X-ray-induced Coulomb explosion imaging (CEI) may overcome this obstacle, as its sensitivity does not depend on the mass of the imaged atoms. The photoinduced ring opening of the heterocyclic molecule 2(5 H )-thiophenone has attracted recent interest. Here, in this work, we show that CEI offers a powerful route to imaging the peripheral H atoms in this molecule and thus, more generally, to tracking detailed nuclear motions (e.g., isomerizations) in organic molecules on ultrafast time scales. Specifically, we record momentum-space Coulomb explosion images that report on the three-dimensional positioning of all nuclei within the molecule, for instance, distinguishing H atoms in C–H bonds that lie within or are directed out of the plane defined by the heavy atoms. The prospect of imaging peripheral H atoms to probe photochemical dynamics is explored by coupling ab initio molecular dynamics with classical Coulomb explosion simulations, thereby differentiating potential photoproduct isomers, including those whose structures primarily differ in the position of the hydrogens.

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

Three-dimensional Ising ferrimagnetism of Cr-Fe-Cr trimers in FeCr2Te4

We carried out a comprehensive study of magnetic critical behavior in single crystals of ternary chalcogenide Fe Cr 2 Te 4 that undergoes a ferrimagnetic transition below T c ~ 123 K. Detailed critical behavior analysis and scaled magnetic entropy change indicate a second-order ferrimagnetic transition. Critical exponents β = 0.30 ( 1 ) with T c = 122.4 ( 5 ) K , γ = 1.22 ( 1 ) with T c = 122.8 ( 1 ) K , and δ = 4.24 ( 2 ) at T c ~ 123 K suggest that the spins approach the three-dimensional Ising ( β = 0.325 , γ = 1.24 , and δ = 4.82 ) model coupled with attractive long-range interactions between spins that decay as J ( r ) ≈ r - 4.88 . Our results suggest that the ferrimagnetism in Fe Cr 2 Te 4 is due to itinerant ferromagnetism among the antiferromagnetically coupled Cr-Fe-Cr trimers.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2019

Key Results from Detailed Nondestructive Examinations of 25 Pressurized Water Reactor High Burnup Spent Nuclear Fuel Rods

The High Burnup Spent Fuel Data Project, sponsored by the U.S. Department of Energy Office of Nuclear Energy, is focused on understanding the effects of long-term storage and transportation on high burnup (HBU) (>45 GW days per tonne uranium) light water reactor fuel. The project includes 32 HBU spent nuclear fuel (SNF) assemblies (the project assemblies) that are stored in a typical independent spent fuel storage installation (ISFSI) and 25 “sister rods”—9 SNF rods that were removed from the fuel assemblies prior to insertion to the ISFSI and 16 SNF rods removed from similar HBU assemblies. The sister rods provide a baseline of the condition of the HBU rods before loading, drying, and long-term dry storage. The project assemblies will be inspected after 10 years, and the physical state of the stored rods will be compared with the condition of the sister rods to identify any changes in physical properties during the dry storage period. Our report focuses on key results from the nondestructive postirradiation examinations of the sister rods and summarizes the results of detailed visual examinations, gamma scans, dimensional measurements, and eddy current liftoff measurements of the combined Chalk River unidentified deposits and oxide layer on the waterside surface of the rod. Additionally the data are used to calculate fuel rod and pellet stack growth rates, estimated remaining fuel rod plenum volumes, and the percentage change in fuel rod cladding diameter.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS1987

A one-dimensional time-dependent model of the magnetized ionosphere of Venus

The behavior and time evolution of the large-scale magnetic fields and plasma of the dayside Venus ionosphere are studied using a one-dimensional model. The coupled continuity, momentum, and Maxwell's equations are solved simultaneously for O(+), O2(+), and H(+), and the magnetic field. The calculated magnetic field profiles are in good agreement with Pioneer Venus orbiter magnetometer observations. The magnetic field structure is quasi-steady for slow changes of the solar wind dynamic pressure. The peak at 165 km is maintained by downward convection from higher altitudes. The time scale for the decay of the field by the pure one-dimensional vertical diffusion/convection process is several hours unless the flux is resupplied from the top of the ionosphere.

Shinagawa, H.↗
NASA NTRS1999

Reactions and Surface Transformations of a Bone-Bioactive Material in a Simulated Microgravity Environment

A comprehensive program to investigate the expeditious in vitro formation of three-dimensional bone-like tissue is currently underway at the University of Pennsylvania. The study reported here forms a part of that program. Three-dimensional bone-like tissue structures may be grown under the simulated microgravity conditions of NASA designed Rotating Wall Bioreactor Vessels (RWV's). Such tissue growth will have wide clinical applications. In addition, an understanding of the fundamental changes that occur to bone cells under simulated microgravity would yield important information that will help in preventing or minimizing astronaut bone loss, a major health issue with travel or stay in space over long periods of time. The growth of three-dimensional bone-like tissue structures in RWV's is facilitated by the use of microcarriers which provide structural support. If the microcarrier material additionally promotes bone cell growth, then it is particularly advantageous to employ such microcarriers. We have found that reactive, bone-bioactive glass (BBG) is an attractive candidate for use as microcarrier material. Specifically, it has been found that BBG containing Ca- and P- oxides upregulates osteoprogenitor cells to osteoblasts. This effect on cells is preceded by BBG reactions in solution which result in the formation of a Ca-P surface layer. This surface further transforms to a bone-like mineral (i.e., carbonated crystalline hydroxyapatite (c-HA)). At normal gravity, time-dependent, immersion-induced BBG reactions and transformations are greatly affected both by variations in the composition of the milieu in which the glass is immersed and on the immersion conditions. However, the nature of BBG reactions and phase transformations under the simulated microgravity conditions of RWV's are unknown, and must be understood in order to successfully use BBG as microcarrier material in RWV'S. In this paper, we report some of our recent findings in this regard using experimental and numerical methods. BBG composition 45S5, the most reactive among known bone-bioactive glasses, was chosen for the study. BBG 45S5 behavior in physiological solutions was tested in simulated microgravity and compared with that at normal gravity. On the basis of our numerical study, we have chosen the BBG granule size to be in the range 40-70 microns, and a RWV rotational speed of 10 rpm. Our numerical study has shown that these parameters enable the microcarrier to remain suspended in the medium without experiencing collisions with the wall of the vessel. Immersion-induced changes in the solution composition and the material surface were analyzed after immersion.

Radin, S.↗
NASA NTRS1994

Three-dimensional reconstruction of coronal mass ejections

Computer assisted tomography (CAT) techniques are used to reconstruct the three dimensional shape of coronal mass ejections in the interplanetary medium. Both the Helios 2 spacecraft zodiacal-light photometers and the Solwind coronograph measure changes in Thomson scattering of sunlight from electrons. The technique from near-perpendicular Solwind and Helios views are applied to determine the density of a mass ejection which left the solar surface on 24 May 1979. The coronograph and the Helios perspective views are not simultaneous; the Solwind observations extend outward to sky plane distances of only 10 of the solar radius, whereas the Helios 16 photometer observes to as close as 17 of the solar radius from the sun. The solution is obtained by assuming outward radial expansion and that the coronal mass ejections (CME's) have the same speed everywhere at the same height. The analyses show that CME's are extensive three dimensional structures (the CME of 24 May appears approximately shell) like in three dimensions.

Jackson, Bernard V.↗