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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 613 records · Page 34
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Photodepositing CdS on the Active Cyano Groups Decorated g‐C 3 N 4 in Z‐Scheme Manner Promotes Visible‐Light‐Driven Hydrogen Evolution

Abstract g‐C 3 N 4 /CdS heterojunctions are potential photocatalysts for hydrogen production but their traditional type‐II configuration generally leads to weak oxidative and reductive activity. How to construct the novel Z‐scheme g‐C 3 N 4 /CdS counterparts to address this issue remains a great challenge in this field. In this work, a new direct Z‐scheme heterojunction of defective g‐C 3 N 4 /CdS is designed by introducing cyano groups (NC‐) as the active bridge sites. Experimental observations in combination with density functional theory (DFT) calculations reveal that the unique electron‐withdrawing feature of cyano groups in the defective g‐C 3 N 4 /CdS heterostructure can endow this photocatalyst with numerous advantageous properties including high light absorption ability, strong redox performance, satisfactory charge separation efficiency, and long lifetime of charge carriers. Consequently, the resultant photocatalytic system exhibits more active performance than CdS and g‐C 3 N 4 under visible light and reaches an excellent hydrogen evolution rate of 1809.07 µmol h −1 g −1 , which is 6.09 times higher than pristine g‐C 3 N 4 . Moreover, the defective g‐C 3 N 4 /CdS photocatalyst maintains good stability after 40 h continuous test. This work provides new insights into design and construction of Z‐scheme heterojunctions for regulating the visible‐light‐induced photocatalytic activity for H 2 evolution.

Wang, Zhipeng↗
DOE OSTI2018

Quantum dynamics of a small symmetry breaking measurement device

Highlights: • Ferromagnetic measurement device exploits symmetry breaking to measure a spin. • Quantum interaction results in loss of phase coherence of test object. • Dynamics lead to sizeable correlation with, and enhancement of, microscopic object. • No reliable registration of pointer readings is observed after decoupling spin. - Abstract: A quantum measuring instrument is constructed that utilises symmetry breaking to enhance a microscopic signal. The entire quantum system consists of a system–apparatus–environment triad that is composed of a small set of spin-1/2 particles. The apparatus is a ferromagnet that measures the z-component of a single spin. A full quantum many-body calculation allows for a careful examination of the loss of phase coherence, the formation and amplification of system–apparatus correlations, the irreversibility of registration, the fault tolerance, and the bias of the device.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2023

Connecting Large‐Scale Meteorological Patterns to Extratropical Cyclones in CMIP6 Climate Models Using Self‐Organizing Maps

Abstract Extratropical cyclones (ETCs) are responsible for the majority of cool‐season extreme events in the northeastern United States (NEUS), often leading to high‐impact weather conditions that can have wide‐ranging socioeconomic impacts. Evaluating the ability of climate models to adequately simulate ETC dynamics is essential for improving model performance and increasing confidence in future projections used by stakeholders and policymakers. ETCs are traditionally studied using techniques such as case studies and synoptic typing, however, these approaches can be time‐consuming, require subjective analysis, and do not necessarily identify the coincident large‐scale meteorological patterns (LSMPs). Here, we apply self‐organizing maps (SOMs) as an automated machine‐learning approach to characterize the LSMPs and associated frequency and intensity of discrete ETC events over NEUS. The dominant patterns of geopotential height variability are identified through SOM analysis of five reanalysis products during the last four decades. ETC events are tracked using TempestExtremes and are integrated with SOMs to classify the accumulated cyclone activity (ACA) associated with each pattern. We then evaluate the skill of CMIP6 historical experiments in simulating the LSMPs and ETC events identified in the SOM. Our results identify a robust bias toward more zonal patterns, with models struggling to reproduce the more amplified patterns typically associated with the highest cyclone activity. While model resolution has some impact on simulation credibility, model configuration appears to be more important in LSMP representation. The vast majority of CMIP6 models produce too few ETCs, although model errors are distributed around historical reanalyses when ACA is normalized by storm frequency.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Intrinsic nanostructure induced ultralow thermal conductivity yields enhanced thermoelectric performance in Zintl phase Eu2ZnSb2

Abstract The Zintl thermoelectric phase Eu 2 ZnSb 2 has a remarkable combination of high mobility and low thermal conductivity that leads to good thermoelectric performance. The key feature of this compound is a crystal structure that has a Zn-site with a 50% occupancy. Here we use comparison of experimental thermal conductivity measurements and first principles thermal conductivity calculations to characterize the thermal conductivity reduction. We find that partial ordering, characterized by local order, but Zn-site disorder on longer scales, leads to an intrinsic nanostructuring induced reduction in thermal conductivity, while retaining electron mobility. This provides a direction for identifying Zintl compounds with ultralow lattice thermal conductivity and good electrical conductivity.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Confinement of magnetism in atomically thin La0.7Sr0.3CrO3/La0.7Sr0.3MnO3 heterostructures

Abstract At crystalline interfaces where a valence-mismatch exists, electronic, and structural interactions may occur to relieve the polar mismatch, leading to the stabilization of non-bulk-like phases. We show that spontaneous reconstructions at polar La 0.7 Sr 0.3 MnO 3 interfaces are correlated with suppressed ferromagnetism for film thicknesses on the order of a unit cell. We investigate the structural and magnetic properties of valence-matched La 0.7 Sr 0.3 CrO 3 /La 0.7 Sr 0.3 MnO 3 interfaces using a combination of high-resolution electron microscopy, first principles theory, synchrotron X-ray scattering and magnetic spectroscopy and temperature-dependent magnetometry. A combination of an antiferromagnetic coupling between the La 0.7 Sr 0.3 CrO 3 and La 0.7 Sr 0.3 MnO 3 layers and a suppression of interfacial polar distortions are found to result in robust long-range ferromagnetic ordering for ultrathin La 0.7 Sr 0.3 MnO 3 . These results underscore the critical importance of interfacial structural and magnetic interactions in the design of devices based on two-dimensional oxide magnetic systems.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Disorder-induced heating in molecular atmospheric pressure plasmas

Abstract Recent work has shown that ions are strongly coupled in atmospheric pressure plasmas when the ionization fraction is sufficiently large, leading to a temperature increase from disorder-induced heating (DIH) that is not accounted for in standard modelling techniques. Here, we extend this study to molecular plasmas. A main finding is that the energy gained by ions in DIH gets spread over both translational and rotational degrees of freedom on a nanosecond timescale, causing the final ion and neutral gas temperatures to be lower in the molecular case than in the atomic case. A model is developed for the equilibrium temperature that agrees well with molecular dynamics simulations. The model and simulations are also applied to pressures up to ten atmospheres. We conclude that DIH is a significant and predictable phenomena in molecular atmospheric pressure plasmas.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
NASA NTRS2011

Samples from Differentiated Asteroids; Regolithic Achondrites

Differentiated and partially differentiated asteroids preserve a glimpse of planet formation frozen in time from the early solar system and thus are attractive targets for future exploration. Samples of such asteroids arrive to Earth in the form of achondrite meteorites. Many achondrites, particularly those thought to be most representative of asteroidal regolith, contain a diverse assortment of materials both indigenous and exogenous to the original igneous parent body intermixed at microscopic scales. Remote sensing spacecraft and landers would have difficulty deciphering individual components at these spatial scales, potentially leading to confusing results. Sample return would thus be much more informative than a robotic probe. In this and a companion abstract [1] we consider two regolithic achondrite types, howardites and (polymict) ureilites, in order to evaluate what materials might occur in samples returned from surfaces of differentiated asteroids and what sampling strategies might be prudent.

Herrin J. S.↗
DOE OSTI2018

Microstructure development in a high-nickel austenitic stainless steel using EBSD during in situ tensile deformation

Highlights: • The number of low angle boundaries increases significantly at strains ≥ 9.5%. • Grain rotation was observed to lead to grain subdivision and even fragmentation. • Annealing twins deform due to accumulation of dislocations near their boundaries. • No deformation twins were observed and deformation took place by dislocation slip. - Abstract: Plastic deformation of surface grains has been observed by electron backscatter diffraction technique during in situ tensile testing of a high-nickel austenitic stainless steel. The evolution of low- and high-angle boundaries as well as the orientation changes within individual grains has been studied. The number of low-angle boundaries and their respective misorientation increases with increasing strain and some of them also evolve into high-angle boundaries leading to grain fragmentation. The annealing twin boundaries successively lose their integrity with increasing strain. The changes in individual grains are characterized by an increasing spread of orientations and by grains moving towards more stable orientations with <111> or <001> parallel to the tensile direction. No deformation twins were observed and deformation was assumed to be caused by dislocation slip only.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Mechanisms and time-resolved dynamics for trihydrogen cation (H 3 +) formation from organic molecules in strong laser fields

Strong-field laser-matter interactions often lead to exotic chemical reactions. Trihydrogen cation formation from organic molecules is one such case that requires multiple bonds to break and form. Here, we present evidence for the existence of two different reaction pathways for H 3 + formation from organic molecules irradiated by a strong-field laser. Assignment of the two pathways was accomplished through analysis of femtosecond time-resolved strong-field ionization and photoion-photoion coincidence measurements carried out on methanol isotopomers, ethylene glycol, and acetone. Ab initio molecular dynamics simulations suggest the formation occurs via two steps: the initial formation of a neutral hydrogen molecule, followed by the abstraction of a proton from the remaining CHOH 2+ fragment by the roaming H 2 molecule. This reaction has similarities to the H 2 +H 2 + mechanism leading to formation of H 3 + in the universe. These exotic chemical reaction mechanisms, involving roaming H 2 molecules, are found to occur in the ~100 fs timescale. Roaming molecule reactions may help to explain unlikely chemical processes, involving dissociation and formation of multiple chemical bonds, occurring under strong laser fields.

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEA↗
DOE OSTI2015

Influence of fibre distribution and grain size on the mechanical behaviour of friction stir processed Mg–C composites

Short C fibres–Mg matrix composites have been produced by friction stir processing sandwiches made of a layer of C fabric stacked between two sheets of Mg alloy AZ31B or AZ91D. This novel processing technique can allow the easy production of large-scale metal matrix composites. The paper investigates the microstructure of FSPed C fibre–Mg composites in relation with the fragmentation of the C fibres during FSP and their influence on the tensile properties. 3D X-ray tomography reveals that the fibres orient like onion rings and are more or less fragmented depending on the local shear stress during the process. The fibre volume fraction can be increased from 2.3% to 7.1% by reducing the nugget volume, i.e. by using a higher advancing speed in AZ31B alloy or a stronger matrix alloy, like AZ91D alloy. A higher fibre volume fraction leads to a smaller grain size which brings about an increase of the composite yield strength by 15 to 25%. However, a higher fibre volume fraction also leads to a lower fracture strain. Fracture surface observations reveal that damage occurs by fibre/matrix decohesion along fibres oriented perpendicularly to the loading direction. - Graphical abstract: Display Omitted - Highlights: • C–Mg MMCs were produced by FSP sandwiches made of a C fabric between Mg sheets. • Fibre fragmentation and erosion is larger when the temperature reached during FSP is lower. • A lower advancing speed brings a lower fibre volume fraction and a lower grain size. • X-ray tomography reveals that fibres orient along the FSP material flow. • The fibres and grain size reduction increase the yield strength by 15 to 25%.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Effects of BiAlO{sub 3}-doping on dielectric and ferroelectric properties of 0.93Na{sub 0.5}Bi{sub 0.5}TiO{sub 3}–0.07BaTiO{sub 3} lead-free ceramics

Highlights: • BiAlO{sub 3}-doped BNT-based ceramics were synthesized via a conventional solid state reaction method. • T% values are 56%, 32%, 37%, and 37% for the ceramics with x = 0, 0.01, 0.02 and 0.06, respectively. • The mean grain sizes of the ceramics with x = 0, 0.01, 0.02 and 0.06 are about 1.1, 0.9, 0.8 and 0.7 μm, respectively. • Dielectric anomalies in the ϵ{sub r}–T curves are close related to the BiAlO{sub 3} amounts. • The ceramic with x = 0.01 shows the P{sub m} of 32.5 μC/cm{sup 2}, P{sub r} of 24.1 μC/cm{sup 2}, E{sub c} of 20.0 kV/cm and d{sub 33} of 166 pC/N. - Abstract: (1 − x)(0.93Na{sub 0.5}Bi{sub 0.5}TiO{sub 3}–0.07BaTiO{sub 3})–xBiAlO{sub 3} (BNBT-xBA, x = 0, 0.01, 0.02, 0.06) lead-free ceramics were synthesized via a conventional solid state reaction method. Crystallite structure, microstructure, dielectric and ferroelectric properties of the BNBT–xBA ceramics were studied in detail. X-ray diffraction results show that all ceramics exhibit typical diffraction peaks of ABO{sub 3} perovskite structure. Scanning electron microscope images show that all samples have fine microstructures. Both Curie temperature and maximum dielectric constant vary with the change in the BiAlO{sub 3} amounts. The values of hysteresis loop squareness were calculated to be 1.26, 0.81, 0.51 and 0.36 for the ceramics with x = 0, 0.01, 0.02 and 0.06, respectively, indicating a decreased switching behavior of polarization. The changes in dielectric and ferroelectric properties of the ceramics are also discussed.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Unveiling the Dynamics of KRAS4b on Lipid Model Membranes

Abstract Small GTPase proteins are ubiquitous and responsible for regulating several processes related to cell growth and differentiation. Mutations that stabilize their active state can lead to uncontrolled cell proliferation and cancer. Although these proteins are well characterized at the cellular scale, the molecular mechanisms governing their functions are still poorly understood. In addition, there is limited information about the regulatory function of the cell membrane which supports their activity. Thus, we have studied the dynamics and conformations of the farnesylated KRAS4b in various membrane model systems, ranging from binary fluid mixtures to heterogeneous raft mimics. Our approach combines long time-scale coarse-grained (CG) simulations and Markov state models to dissect the membrane-supported dynamics of KRAS4b. Our simulations reveal that protein dynamics is mainly modulated by the presence of anionic lipids and to some extent by the nucleotide state (activation) of the protein. In addition, our results suggest that both the farnesyl and the polybasic hypervariable region (HVR) are responsible for its preferential partitioning within the liquid-disordered (Ld) domains in membranes, potentially enhancing the formation of membrane-driven signaling platforms. Graphic Abstract

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2018

Effective Carrier‐Concentration Tuning of SnO 2 Quantum Dot Electron‐Selective Layers for High‐Performance Planar Perovskite Solar Cells

Abstract The carrier concentration of the electron‐selective layer (ESL) and hole‐selective layer can significantly affect the performance of organic–inorganic lead halide perovskite solar cells (PSCs). Herein, a facile yet effective two‐step method, i.e., room‐temperature colloidal synthesis and low‐temperature removal of additive (thiourea), to control the carrier concentration of SnO 2 quantum dot (QD) ESLs to achieve high‐performance PSCs is developed. By optimizing the electron density of SnO 2 QD ESLs, a champion stabilized power output of 20.32% for the planar PSCs using triple cation perovskite absorber and 19.73% for those using CH 3 NH 3 PbI 3 absorber is achieved. The superior uniformity of low‐temperature processed SnO 2 QD ESLs also enables the fabrication of ≈19% efficiency PSCs with an aperture area of 1.0 cm 2 and 16.97% efficiency flexible device. The results demonstrate the promise of carrier‐concentration‐controlled SnO 2 QD ESLs for fabricating stable, efficient, reproducible, large‐scale, and flexible planar PSCs.

Yang, Guang↗
DOE OSTI2025

High Radiation Resistance in the Binary W‐Ta System Through Small V Additions: A New Paradigm for Nuclear Fusion Materials

Abstract Refractory High‐Entropy Alloys (RHEAs) are promising candidates for structural materials in nuclear fusion reactors, where W‐based alloys are currently leading. Fusion materials must withstand extreme conditions, including i) severe radiation damage from energetic neutrons, ii) embrittlement due to H and He ion implantation, and iii) exposure to high temperatures and thermal gradients. Recent RHEAs, such as WTaCrV and WTaCrVHf, have shown superior radiation tolerance and microstructural stability compared to pure W, but their multi‐element compositions complicate bulk fabrication and limit practical use. In this study, it is demonstrated that reducing alloying elements in RHEAs is feasible without compromising radiation tolerance. Herein, two Highly Concentrated Refractory Alloys (HCRAs) − W 53 Ta 44 V 3 and W 53 Ta 42 V 5 (at.%) − were synthesized and investigated. We found that small V additions significantly influence the radiation response of the binary W–Ta system. Experimental results, supported by ab‐initio Monte Carlo simulations and machine‐learning‐driven molecular dynamics, reveal that minor variations in V content enhance Ta–V chemical short‐range order (CSRO), improving radiation resistance in the W 53 Ta 42 V 5 HCRA. By focusing on reducing chemical complexity and the number of alloying elements, the conventional high‐entropy alloy paradigm is challenged, suggesting a new approach to designing simplified multi‐component alloys with refractory properties for thermonuclear fusion applications.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Room‐Temperature Phosphorescent Platinum(II) Alkynyls with Microsecond Lifetimes Bearing a Strong‐Field Pincer Ligand

Abstract The use of organometallic triplet emitters in organic light emitting diodes (OLEDs) is motivated by the premise of efficient intersystem crossing leading to unit internal quantum efficiencies. However, since most devices are based on solid‐state components, an inherent limitation to square‐planar platinum(II) phosphors is their tendency toward aggregation‐based quenching. Here, a new class of emissive, four‐coordinate Pt II species based on the bisimidazolyl carbazolide (BIMCA) ligand is introduced, which displays highly efficient, long‐lived solid‐state phosphorescence at room temperature. A set of four BIMCAPt phenyl acetylides were synthesized that emit in the green ( λ max =507–540 nm) with >60 % quantum yield and millisecond lifetimes. The structures of the resulting species reveal a non‐planar structure imposed by steric clashes between BIMCA and the iodo or alkynyl co‐ligand. Ground‐state and photophysical characterization are presented. Density functional theory calculations indicate that the BIMCA ligand dominates the frontier orbitals along with the first Franck–Condon singlet and triplet excited states.

Liska, Tadeas↗