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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 397 records · Page 22
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Chemically Driven Nanoscopic Magnetic Phase Separation at the SrTiO(3)(001)/La(1-x)Sr(x)CoO(3) Interface

The degradation in magnetic properties in very thin film complex oxides is studied using SrTiO(3)(001)/La(1-x)Sr(x)CoO(3), providing unequivocal evidence for nanoscopic interfacial magnetic phase separation. Electron microscopy and spectroscopy reveal that this occurs due to inhomogeneity in local hole doping, driven by subtle, depthwise variations in the Sr and O stoichiometry. Simple thermodynamic and structural arguments for the origin of these variations are provided.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Criteria for Realizing Room-Temperature Electrical Transport Applications of Topological Materials

The unusual electronic states found in topological materials can enable a new generation of devices and technologies, yet a long-standing challenge has been finding materials without deleterious parallel bulk conduction. This can arise either from defects or thermally activated carriers. In this study, the criteria that materials need to meet to realize transport properties dominated by the topological states, a necessity for a topological device, are clarified. This is demonstrated for 3D topological insulators, 3D Dirac materials, and 1D quantum anomalous Hall insulators, though this can be applied to similar systems. The key parameters are electronic bandgap, dielectric constant, and carrier effective mass, which dictate under what circumstances (defect density, temperature, etc.) the unwanted bulk state will conduct in parallel to the topological states. As these are fundamentally determined by the basic atomic properties, simple chemical arguments can be used to navigate the phase space to ultimately find improved materials. This will enable rapid identification of new systems with improved properties, which is crucial to designing new material systems and push a new generation of topological technologies.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Photothermally Directed Assembly of Block Copolymers

Block copolymers self-assemble into nanoscale morphologies, spontaneously ordering under thermal annealing conditions owing to the chemical incompatibility between the blocks. Although the morphologies that form can be rationalized based on equilibrium arguments, the structures seen experimentally are strongly influenced by kinetic effects including process history. Recently, a variety of photothermal processing techniques have been used to control block copolymer ordering. Photothermal methods provide access to extreme conditions, including high temperatures, large heating rates, and sharp thermal gradients. Furthermore, this can be used to greatly accelerate block copolymer ordering kinetics, to pattern material order, or to probe fundamental aspects of self-assembly by exploring process histories.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Accelerating Nature: Induced Atomic Order in Equiatomic FeNi

Abstract The production of locally atomically ordered FeNi (known by its meteoric mineral name, tetrataenite) is confirmed in bulk samples by simultaneous conversion X‐ray and backscattered γ‐ray 57 Fe Mössbauer spectroscopy. Up to 22 volume percent of the tetragonal tetrataenite phase is quantified in samples thermally treated under simultaneous magnetic‐ and stress‐field conditions for a period of 6 weeks, with the remainder identified as the cubic FeNi alloy. In contrast, all precursor samples consist only of the cubic FeNi alloy. Data from the processed alloys are validated using Mössbauer parameters derived from natural meteoritic tetrataenite. The meteoritic tetrataenite exhibits a substantially higher degree of atomic order than do the processed samples, consistent with their low uniaxial magnetocrystalline anisotropy energy of ≈1 kJ·m −3 . These results suggest that targeted refinements to the processing conditions of FeNi will foster greater atomic order and increased magnetocrystalline anisotropy, leading to an enhanced magnetic energy product. These outcomes also suggest that deductions concerning paleomagnetic conditions of the solar system, as derived from meteoritic data, may warrant re‐examination and re‐evaluation. Additionally, this work strengthens the argument that tetrataenite may indeed become a member of the advanced permanent magnet portfolio, helping to meet rapidly escalating green energy imperatives.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Dynamic process intensification: Fundamentals and implementation to ternary distillation

Distillation remains a key technology for separating liquid mixtures. Its versatility comes with the disadvantage of high energy consumption. We previously used empirical arguments to introduce dynamic process intensification (DPI) as a strategy for improving the energy efficiency of binary distillation. In this article, we focus on ternary distillation; we begin by providing a rigorous basis for DPI, then formulate the problem of identifying the operating states for DPI as a nonlinear optimization problem. Via an extensive case study considering a hydrocarbon mixture, we demonstrate that reboiler energy use can be reduced by more than 2.3% relative to an equivalent column operating at steady state. Here, we prove that this result is due to the fact that DPI aims to satisfy product flow and quality constraints on average in time, affording broader opportunities for optimizing column economics than steady-state operation, where constraints are met strictly at all times.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2019

Photoelectron Spectroscopy and Theoretical Studies of PCSe − , AsCS − , AsCSe − , and NCSe − : Insights into the Electronic Structures of the Whole Family of ECX − Anions (E=N, P, As; X=O, S, Se)

Abstract The newly synthesized phosphorus‐ and arsenic‐containing analogues of the thio‐ and seleno‐cyanate anions, PCSe − , AsCS − , and AsCSe − , as well as the known ion NCSe − were investigated in the gas phase by negative‐ion photoelectron spectroscopy (NIPES), velocity‐map imaging (VMI) spectroscopy, and quantum‐chemical computations. The electron affinities (EA), spin–orbit (SO) splittings, and “symmetric”/“asymmetric” stretching frequencies of the neutral radicals ECX . (E=N, P, As; X=S, Se), generated by electron detachment from the corresponding anions, were obtained from the spectra. The calculated EAs, SO splittings, and vibrational frequencies are in excellent agreement with the experimental measurements. These newly obtained values, when combined with those previously determined for the lighter analogues, show interesting trends on descending the pnictogen and chalcogen series. These trends are rationalized based on electronegativity arguments, the electron distributions in the HOMOs, and NBO/NRT analyses.

Yuan, Qinqin↗
DOE OSTI2021

Connecting research and teaching introductory cell and molecular biology using an Arabidopsis mutant screen

A complex research project was translated into a Course-based Undergraduate Research Experience (CURE), which was implemented in sections of an introductory Cell and Molecular Biology laboratory course. The research laboratory generated an engineered plant line producing a growth-inhibiting, lipid-derived plant hormone and mutagenized this line. Students in the CURE cultured the mutagenized plant population and selected and characterized suppressor mutants. They learned to observe phenotypes related to the biosynthesis and perception of the plant hormone and explored the genetic and biochemical basis of these phenotypes. As the students studied the relevant genetic, molecular and biochemical concepts during this CURE, they were able to translate this knowledge into practice and develop scientific arguments. This CURE was a successful collaboration between the teaching lab and the research lab. It benefited both parties as the students had a real-life, deep learning experience in scientific methodology, while the research lab gathered data and materials for further studies

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2015

A BDDC Algorithm with Deluxe Scaling for Three-Dimensional H (curl) Problems

In our paper, we present and analyze a BDDC algorithm for a class of elliptic problems in the three-dimensional H(curl) space. Compared with existing results, our condition number estimate requires fewer assumptions and also involves two fewer powers of log(H/h), making it consistent with optimal estimates for other elliptic problems. Here, H/his the maximum of Hi/hi over all subdomains, where Hi and hi are the diameter and the smallest element diameter for the subdomain Ωi. The analysis makes use of two recent developments. The first is our new approach to averaging across the subdomain interfaces, while the second is a new technical tool that allows arguments involving trace classes to be avoided. Furthermore, numerical examples are presented to confirm the theory and demonstrate the importance of the new averaging approach in certain cases.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Probing the Li 4 Ti 5 O 12 Interface Upon Lithium Uptake by Operando Small Angle Neutron Scattering

The formation of a solid–electrolyte interphase (SEI) on the surface of Li 4 Ti 5 O 12 (LTO) has become a highly controversial topic, with arguments for it and against it. However, prior studies supporting the formation of an SEI layer have typically suggested that a layer forms upon cycling of a cell, although the layer is probed after disassembling. In this study, cubic mesostructured LTO is synthesized with crystallite domain sizes between 3 and 4 nm and uniform pores with diameters ≤8 nm. The mean pore size is controlled between 4–8 nm through the use of a triblock amphipathic copolymer with a tunable hydrophobic block as template and by thermal treatment. The LTO morphology obtained is spherical and evolves upon heat treatment. We report these materials show excellent electrochemical performance, including high rate capability and capacity retention. The LTO material is subjected to operando small-angle neutron scattering and X-ray photoelectron spectroscopy experiments, which reveal that the highly debated SEI forms at potentials as high as 2.2 V, first as a LiF-rich layer and subsequently by the growth of a carbonaceous layer. These SEI products form first on the smaller pores before forming on the mesopores.

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

Slip velocity boundary conditions for the lattice Boltzmann modeling of microchannel flows

Abstract Slip flows in ducts are important in numerous engineering applications, most notably in microchannel flows. Compared to the standard no‐slip Dirichlet condition, the case of slip formulates as a Robin‐type condition for the fluid tangential velocity. Such an increase in mathematical complexity is accompanied by a more challenging numerical transcription. The present work concerns with this topic, addressing the modeling of the slip velocity boundary condition in the lattice Boltzmann method (LBM) applied to steady slow viscous flows inside ducts of nontrivial shapes. As novelty, we extend the newly revised local second‐order boundary (LSOB) Dirichlet fluid flow method [ Philos. Trans. R. Soc. A 378, 20190404 (2020)] to implement the slip velocity condition within the two‐relaxation‐time (TRT) framework. The LSOB follows an in‐node philosophy where its operation principle seeks to explicitly reconstruct the unknown boundary populations in the form of a third‐order accurate Chapman–Enskog expansion, where the wall slip condition is built‐in as a normal Taylor‐type condition. The key point of this approach is that the required first‐ and second‐order momentum derivatives, rather than computed through nonlocal finite difference approximations, are locally determined through a simple local linear algebra procedure, whose formulation is particularly aided by the TRT symmetry argument. To express the obtained derivatives, two approaches are considered, called and , which operate with node and wall variables, respectively. These two formulations are developed to prescribe the physical slip condition over plane and curved walls, including the corners. Their consistency and accuracy characteristics are examined against alternative linkwise strategies to impose the wall slip velocity, such as the kinetic‐based diffusive bounce‐back scheme, the central linear interpolation slip scheme, and the multireflection slip scheme. The several slip schemes are tested over different 3D microchannel configurations, with walls not conforming with the LBM uniform mesh. Numerical tests confirm the advanced accuracy characteristics of the proposed LSOB slip boundary scheme, revealing the added challenge of the wall slip modeling, and that parabolic accuracy is a necessary requirement to reach second‐order accuracy within this problem class.

Silva, Goncalo↗
DOE OSTI2023

Enhancing Early Systems R&D Capabilities with Systems —Theoretic Process Analysis

Systems engineering today faces a wide array of challenges, ranging from new operational environments to disruptive technological — necessitating approaches to improve research and development (R&D) efforts. Yet, emphasizing the Aristotelian argument that the “whole is greater than the sum of its parts” seems to offer a conceptual foundation creating new R&D solutions. Invoking systems theoretic concepts of emergence and hierarchy and analytic characteristics of traceability, rigor, and comprehensiveness is potentially beneficial for guiding R&D strategy and development to bridge the gap between theoretical problem spaces and engineering-based solutions. In response, this article describes systems–theoretic process analysis (STPA) as an example of one such approach to aid in early-systems R&D discussions. STPA—a ‘top-down’ process that abstracts real complex system operations into hierarchical control structures, functional control loops, and control actions—uses control loop logic to analyze how control actions (designed for desired system behaviors) may become violated and drive the complex system toward states of higher risk. By analyzing how needed controls are not provided (or out of sequence or stopped too soon) and unneeded controls are provided (or engaged too long), STPA can help early-system R&D discussions by exploring how requirements and desired actions interact to either mitigate or potentially increase states of risk that can lead to unacceptable losses. This article will demonstrate STPA's benefit for early-system R&D strategy and development discussion by describing such diverse use cases as cyber security, nuclear fuel transportation, and US electric grid performance. Together, the traceability, rigor, and comprehensiveness of STPA serve as useful tools for improving R&D strategy and development discussions. In conclusion, leveraging STPA as well as related systems engineering techniques can be helpful in early R&D planning and strategy development to better triangulate deeper theoretical meaning or evaluate empirical results to better inform systems engineering solutions.

42 ENGINEERING↗
DOE OSTI2019

Multi‐model analysis of climate impacts on plant photosynthesis in China during 2000–2015

Abstract Differences, arising from differences in gross primary production (GPP) model structures and driving forces, have fuelled arguments concerning interannual changes of GPP in China since 2000. To better investigate the interannual variability of GPP and its covariance with climate factors in China, this study adopted a multi‐model analysis based on three GPP models (i.e., Terrestrial Ecosystem Carbon flux model [TEC], Breathing Earth System Simulator model [BESS], and MOD17 GPP model). The results show that annual GPP in China increased by 0.021–0.057 Pg C year −1 from 2000 to 2015 attributable to atmospheric‐CO 2 fertilization effects and favourable climate change, that is, increasing precipitation ( P r ) and temperature ( T a ). However, northern China and southern China had a large difference in the amplitude of these GPP changes; annual GPP increased by 0.017–0.039 Pg C year −1 in northern China but only 0.001–0.018 Pg C year −1 in southern China. Northern China and southern China occupy contrasting climate zones and this contrast produced different interannual variability of GPP through different mechanisms. Northern China has a dry climate with GPP changes sensitive to P r . As a result, more P r along with higher T a in northern China produced the strong uptrend of GPP from 2000 to 2015. In contrast, southern China has a wet climate with its GPP sensitive to solar radiation and T a . For the interval of 2000–2015, decreasing radiation plus drought exerted a negative influence on GPP in southern China. This study highlights the diverse mechanisms in which climate change affects GPP in dry and wet climate zones. A robust multi‐model analysis is preferred to reduce uncertainties arising from a single GPP model and its driving data.

Yan, Hao↗
DOE OSTI2016

III-nitride quantum dots for ultra-efficient solid-state lighting

III-nitride light-emitting diodes (LEDs) and laser diodes (LDs) are ultimately limited in performance due to parasitic Auger recombination. For LEDs, the consequences are poor efficiencies at high current densities; for LDs, the consequences are high thresholds and limited efficiencies. Here, we present arguments for III-nitride quantum dots (QDs) as active regions for both LEDs and LDs, to circumvent Auger recombination and achieve efficiencies at higher current densities that are not possible with quantum wells. QD-based LDs achieve gain and thresholds at lower carrier densities before Auger recombination becomes appreciable. QD-based LEDs achieve higher efficiencies at higher currents because of higher spontaneous emission rates and reduced Auger recombination. The technical challenge is to control the size distribution and volume of the QDs to realize these benefits. In conclusion, if constructed properly, III-nitride light-emitting devices with QD active regions have the potential to outperform quantum well light-emitting devices, and enable an era of ultra-efficient solidstate lighting.

42 ENGINEERING↗
DOE OSTI2021

Observation of Quadratic (Charge-2) Weyl Point Splitting in Near-Infrared Photonic Crystals

Weyl points are point degeneracies that occur in momentum space of 3D periodic materials and are associated with a quantized topological charge. Here, the splitting of a quadratic (charge-2) Weyl point into two linear (charge-1) Weyl points in a 3D micro-printed photonic crystal is observed experimentally via Fourier-transform infrared spectroscopy. Using a theoretical analysis rooted in symmetry arguments, it is shown that this splitting occurs along high-symmetry directions in the Brillouin zone. This micro-scale observation and control of Weyl points is important for realizing robust topological devices in the near-infrared.

47 OTHER INSTRUMENTATION↗
DOE OSTI2016

A low-communication, parallel algorithm for solving PDEs based on range decomposition

This work proposes a new, low-communication algorithm for solving PDEs on massively parallel computers. The range decomposition (RD) algorithm exposes coarse-grain parallelism by applying nested iteration and adaptive mesh refinement locally before performing a global communication step. Just a few such steps are observed to be sufficient to obtain accuracy within a small multiple of discretization error. The target applications are petascale and exascale machines, where hierarchical parallelism is required and traditional parallel numerical PDE communication patterns are costly because of message latency. The RD algorithm uses a partition of unity to equally distribute the error, and thus, the work. The computational advantages of this approach are that the decomposed problems can be solved in parallel without any communication until the partitioned solutions are summed. This offers potential advantages in the paradigm of expensive communication but very cheap computation. This paper introduces the method and explains the details of the communication step. Two performance models are developed, showing that the latency cost associated with a traditional parallel implementation of nested iteration is proportional to log(P) 2 , whereas the RD method reduces the communication latency to log(P), while maintaining similar bandwidth costs. Numerical results for two problems, Laplace and advection diffusion, demonstrate the enhanced performance, and a heuristic argument explains why the method converges quickly.

97 MATHEMATICS AND COMPUTING↗