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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 307 records · Page 17
All sourcesNASA NTRSDOE OSTI
DOE OSTI2011

Extraction of Hydrological Proximity Measures from DEMs using Parallel Processing

Land surface topography is one of the most important terrain properties which impact hydrological, geomorphological, and ecological processes active on a landscape. In our previous efforts to develop a soil depth model based upon topographic and land cover variables, we extracted a set of hydrological proximity measures (HPMs) from a Digital Elevation Model (DEM) as potential explanatory variables for soil depth. These HPMs may also have other, more general modeling applicability in hydrology, geomorphology and ecology, and so are described here from a general perspective. The HPMs we derived are variations of the distance up to ridge points (cells with no incoming flow) and variations of the distance down to stream points (cells with a contributing area greater than a threshold), following the flow path. These HPMs were computed using the D-infinity flow model that apportions flow between adjacent neighbors based on the direction of steepest downward slope on the eight triangular facets constructed in a 3 x 3 grid cell window using the center cell and each pair of adjacent neighboring grid cells in turn. The D-infinity model typically results in multiple flow paths between 2 points on the topography, with the result that distances may be computed as the minimum, maximum or average of the individual flow paths. In addition, each of the HPMs, are calculated vertically, horizontally, and along the land surface. Previously, these HPMs were calculated using recursive serial algorithms which suffered from stack overflow problems when used to process large datasets, limiting the size of DEMs that could be analyzed using that method to approximately 7000 x 7000 cells. To overcome this limitation, we developed a message passing interface (MPI) parallel approach for calculating these HPMs. The parallel algorithms of the HPMs spatially partition the input grid into stripes which are each assigned to separate processes for computation. Each of those processes then uses a queue data structure to order the processing of cells so that each cell is visited only once and the cross-process communications that are a standard part of MPI are handled in an efficient manner. This parallel approach allows analysis of much larger DEMs as compared to the serial recursive algorithms. In this paper, we present the definitions of the HPMs, the serial and parallel algorithms used in their extraction and their potential applications in hydrology, geomorphology and ecology.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Disorder-induced proximate quantum spin ice phase in Pr2Sn2O7

We report a comprehensive bulk characterization and neutron scattering investigation of single-crystalline Pr2Sn2O7, a magnetic pyrochlore synthesized via a flux-growth method. Unpolarized neutron diffuse scattering reveals the emergence of spin-ice correlations below T ∼ 1 K, evidenced by the development of anisotropic pinch-point features that are consistent with quantum-spin-ice (QSI) behavior. A.C. susceptibility measurements indicate a progressive slowing of spin dynamics in this regime, culminating in complete spin freezing below Tf ≈ 0.15 K. Inelastic neutron scattering at T = 0.5 K reveals a broad spectrum of quasi-elastic magnetic excitations, with intensity in the low-energy range [0, 0.2] meV significantly suppressed below Tf. Meanwhile, an incipient (100)-type magnetic order begins to nucleate, and a gapped excitation centered at ℏω = 0.23 meV persists. We further identify two distinct dynamical timescales above Tf , a slow component τ_slow ∼ 10^−5 s and a fast component τ_fast ∼ 10^−10 s, in quantitative agreement with theoretical predictions for QSI systems. Taken together, these results indicate that Pr2Sn2O7 enters a disorder-induced spin-frozen phase below Tf , lying in close proximity to a U(1) quantum spin liquid

Luo, Yi [ORNL] (ORCID:000900048710428X)↗
DOE OSTI2026

A proximity-focusing RICH detector for the ePIC Experiment at the EIC

The Electron-Proton/Ion Collider Experiment (ePIC) will be a large, multi-purpose detector to be installed at the Electron-Ion Collider (EIC) being built at Brookhaven National Laboratory. As robust particle identification (PID) capabilities are essential for fully realizing the EIC science program, ePIC contains several PID subsystems spanning different angular ranges. PID capability in the electron-going endcap is provided by a proximity-focusing Ring Imaging Cherenkov detector (pfRICH) designed to deliver at least 3σ separation between pions and kaons for momenta up to 7 GeV/ c . It will also aid with electron-hadron discrimination at low momentum and assist in the determination of the collision time (t 0 ). This contribution will summarize the design of the pfRICH as well as ongoing fabrication and component testing efforts. geant-based performance simulations will also be discussed.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2011

Cadmium induces phosphorylation and stabilization of c-Fos in HK-2 renal proximal tubular cells

We examined the effects of cadmium chloride (CdCl{sub 2}) exposure on the expression and phosphorylation status of members of the Fos family, components of the activator protein-1 transcription factor, in HK-2 human renal proximal tubular cells. Following the exposure to CdCl{sub 2}, the expression of c-fos, fosB, fra-1, and fra-2 increased markedly, with different magnitudes and time courses. The levels of Fos family proteins (c-Fos, FosB, Fra-1, and Fra-2) also increased in response to CdCl{sub 2} exposure. Although the elevation of c-fos transcripts was transient, c-Fos protein levels increased progressively with lower electrophoretic mobility, suggesting stabilization of c-Fos through post-translational modifications. Consistently, we observed phosphorylation of c-Fos at Ser362 and Ser374 in HK-2 cells treated with CdCl{sub 2}. Phosphorylated forms of mitogen-activated protein kinases (MAPKs)-including extracellular signal-regulated protein kinase (ERK), c-Jun NH{sub 2}-terminal kinase, and p38-increased after CdCl{sub 2} exposure, whereas treatment with the MAPK/ERK kinase inhibitor U0126 and the p38 inhibitor SB203580 suppressed the accumulation and phosphorylation of c-Fos. We mutated Ser362 to alanine (S362A), Ser374 to alanine (S374A), and both residues to alanines (S362A/S374A) to inhibit potential phosphorylation of c-Fos at these sites. S374A or double S362A/S374A mutations reduced c-Fos level markedly, but S362A mutation did not. On the other hand, S362A/S374A mutations induced a more pronounced reduction in c-Fos DNA-binding activity than S374A mutation. These results suggest that while Ser374 phosphorylation seems to play a role in c-Fos stabilization, phosphorylation at two C-terminal serine residues is required for the transcriptional activation of c-Fos in HK-2 cells treated with CdCl{sub 2}.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2016

Modulating immunogenic properties of HIV-1 gp41 membrane-proximal external region by destabilizing six-helix bundle structure

The C-terminal alpha-helix of gp41 membrane-proximal external region (MPER; {sup 671}NWFDITNWLWYIK{sup 683}) encompassing 4E10/10E8 epitopes is an attractive target for HIV-1 vaccine development. We previously reported that gp41-HR1-54Q, a trimeric protein comprised of the MPER in the context of a stable six-helix bundle (6HB), induced strong immune responses against the helix, but antibodies were directed primarily against the non-neutralizing face of the helix. To better target 4E10/10E8 epitopes, we generated four putative fusion intermediates by introducing double point mutations or deletions in the heptad repeat region 1 (HR1) that destabilize 6HB in varying degrees. One variant, HR1-∆10-54K, elicited antibodies in rabbits that targeted W672, I675 and L679, which are critical for 4E10/10E8 recognition. Overall, the results demonstrated that altering structural parameters of 6HB can influence immunogenic properties of the MPER and antibody targeting. Further exploration of this strategy could allow development of immunogens that could lead to induction of 4E10/10E8-like antibodies. - Highlights: • Four gp41 MPER-based immunogens that resemble fusion intermediates were generated. • C-terminal region of MPER that contains 4E10/10E8 epitopes was highly immunogenic. • Altering 6HB structure can influence immunogenic properties of the MPER. • Induced antibodies targeted multiple residues critical for 4E10/10E8 binding. • Development of immunogens based on fusion intermediates is a promising strategy.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2012

Spleen tyrosine kinase mediates high glucose-induced transforming growth factor-{beta}1 up-regulation in proximal tubular epithelial cells

The role of spleen tyrosine kinase (Syk) in high glucose-induced intracellular signal transduction has yet to be elucidated. We investigated whether Syk is implicated in high glucose-induced transforming growth factor-{beta}1 (TGF-{beta}1) up-regulation in cultured human proximal tubular epithelial cells (HK-2 cell). High glucose increased TGF-{beta}1 gene expression through Syk, extracellular signal-regulated kinase (ERK), AP-1 and NF-{kappa}B. High glucose-induced AP-1 DNA binding activity was decreased by Syk inhibitors and U0126 (an ERK inhibitor). Syk inhibitors suppressed high glucose-induced ERK activation, whereas U0126 had no effect on Syk activation. High glucose-induced NF-{kappa}B DNA binding activity was also decreased by Syk inhibitors. High glucose increased nuclear translocation of p65 without serine phosphorylation of I{kappa}B{alpha} and without degradation of I{kappa}B{alpha}, but with an increase in tyrosine phosphorylation of I{kappa}B{alpha} that may account for the activation of NF-{kappa}B. Both Syk inhibitors and Syk-siRNA attenuated high glucose-induced I{kappa}B{alpha} tyrosine phosphorylation and p65 nuclear translocation. Depletion of p21-activated kinase 2 (Pak2) by transfection of Pak2-siRNA abolished high glucose-induced Syk activation. In summary, high glucose-induced TGF-{beta}1 gene transcription occurred through Pak2, Syk and subsequent ERK/AP-1 and NF-{kappa}B pathways. This suggests that Syk might be implicated in the diabetic kidney disease.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2019

Proximity to Graphene Dramatically Alters Polymer Dynamics

Proximity to graphene has an extraordinary effect on the dynamics of entangled chains, as evidenced by strong slowing of thermally stimulated fluctuations at the surface of a thin supported film of polystyrene (PS) when a single layer of graphene is placed between the supporting substrate and the PS film. Furthermore, this slowing is due to a layer of highly viscous polymer next to the substrate being thicker for graphene (75 nm or 7.5 R g ) than for silicon (13 nm or 1.3 R g ). Molecular dynamics simulations of unentangled PS chain melts on silicon and on multiple layers of graphene show the work of adhesion with graphene is roughly four times larger than that with silicon. In addition, PS chains adjacent to silicon readily form “loops”, with phenyl rings pointing predominantly toward the substrate. Chains adjacent to graphene more readily form trains, with the phenyl rings predominantly parallel to the graphene.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Proximate Quantum Spin Liquid on Designer Lattice

Complementary to bulk synthesis, here we propose a designer lattice with extremely high magnetic frustration and demonstrate the possible realization of a quantum spin liquid state from both experiments and theoretical calculations. In an ultrathin (111) CoCr 2 O 4 slice composed of three triangular and one kagome cation planes, the absence of a spin ordering or freezing transition is demonstrated down to 0.03 K, in the presence of strong antiferromagnetic correlations in the energy scale of 30 K between Co and Cr sublattices, leading to the frustration factor of similar to 1000. Persisting spin fluctuations are observed at low temperatures via low-energy muon spin relaxation. Our calculations further demonstrate the emergence of highly degenerate magnetic ground states at the 0 K limit, due to the competition among multiply altered exchange interactions. Furthermore, these results collectively indicate the realization of a proximate quantum spin liquid state on the synthetic lattice.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2019

Outer Coordination Sphere Proton Relay Base and Proximity Effects on Hydrogen Oxidation with Iron Electrocatalysts

The intra- and intermolecular deprotonation of [(CpC5F4N)Fe(PEtNR'PEt)H]+ (PEtNR'PEt = (Et2PCH2)2NR') complexes are rate-limiting processes in the electrocatalytic oxidation of hydrogen, and can be mediated by an amine base in the outer coordination sphere (OCS) by facilitating the matching of energy of deprotonation intermediates. A series of complexes with different N-substituents (R' = Me, Et, CH2OMe, CH2N(Ph)Me, and (CH2)nNMe2; n = 1–4) was examined computationally using density functional theory to determine the influence of the identity and proximity of the OCS base on the intramolecular deprotonation. Complexes with an OCS dimethylamino substituent were the most suitably energy matched. The number of carbon atoms between the secondary and OCS nitrogen atoms dictated the strength of the hydrogen bonding interaction and ring strain following deprotonation of the iron hydride. The previously reported [(CpC5F4N)Fe(PEtNR'PEt)H]+ (R' = (CH2)3NMe2) electrocatalyst was predicted to have the most favorable free energy (?G) and free energy of activation (?G‡). To verify the computational results, two of the iron precatalysts, (CpC5F4N)Fe(PEtN(CH2)nNMe2PEt)Cl (n = 2 and 4), were synthesized, and their electrocatalytic activity for the oxidation of hydrogen was determined under an atmosphere of H2 using DABCO as the exogenous base. Maximum turnover frequencies of 270 and 200 s-1 were measured when n = 2 and 4, respectively, validating the computational results.

Kumar, Neeraj↗
DOE OSTI2026

Proximity Magnetism in Mn(Bi,Sb) 2 Te 4 –(Bi,Sb) 2 Te 3 /MnTe Natural Heterostructures

Magnetic topological insulators and their heterostructures provide significant opportunities to couple band topology with a nontrivial spin configuration for enhanced spintronic device performance, as well as designing magnetoelectric systems and functionalities. We find that Mn interdiffusion from MnTe when interfaced with (Bi,Sb) 2 Te 3 stabilizes as self-organized Mn(Bi,Sb) 2 Te 4 septuple lamellae among alternating (Bi,Sb) 2 Te 3 quintuple layers, as observed using scanning transmission electron microscopy and depth-sensitive polarized neutron reflectometry. We further demonstrate a valuable combination of magnetic and topological orders in these naturally formed Mn(Bi,Sb) 2 Te 4 –(Bi,Sb) 2 Te 3 heterostructures, which are exchange-coupled with MnTe. Magnetotransport experiments and quantum magnetism simulations reveal that, above its own Néel temperature T N ∼ 20 K, Mn(Bi,Sb) 2 Te 4 mediates the exchange field leading to an anomalous Hall effect at the (Bi,Sb) 2 Te 3 /MnTe interface, with an enhanced interfacial T N exceeding 200 K, approaching that of the bulk MnTe. This magnetic interface, in turn, allows a robust and deterministic spin–orbit torque switching without an external magnetic field at a low critical current density of 3 × 10 5 A cm –2 . The antiferromagnetically coupled architecture of Mn(Bi,Sb) 2 Te 4 –(Bi,Sb) 2 Te 3 /MnTe, featuring magnetic and topological proximity effects across a chalcogenide backbone, is rich in fundamental interface physics and holds the potential for practical applications in spintronics.

magnetic topological insulator↗
DOE OSTI2014

Molecular Hydrogen Formation from Proximal Glycol Pairs on TiO2(110)

Understanding hydrogen formation on TiO2 surfaces is of great importance as it could provide fundamental insight into water splitting for hydrogen production using solar energy. In this work, hydrogen formation from glycols having different numbers of methyl end-groups have been studied using temperature pro-grammed desorption on reduced, hydroxylated, and oxidized TiO2(110) surfaces. The results from OD-labeled glycols demon-strate that gas-phase molecular hydrogen originates exclusively from glycol hydroxyl groups. The yield is controlled by a combi-nation of glycol coverage, steric hindrance, TiO2(110) order and the amount of subsurface charge. Combined, these results show that proximal pairs of hydroxyl aligned glycol molecules and subsurface charge are required to maximize the yield of this redox reaction. These findings highlight the importance of geometric and electronic effects in hydrogen formation from adsorbates on TiO2(110).

Environmental Molecular Sciences Laboratory↗
DOE OSTI2011

Fast Calculations of Electrostatic Solvation Free Energy from Reconstructed Solvent Density Using Proximal Radial Distribution Functions

Although detailed atomic models may be applied for a full description of solvation, simpler phenomenologicalmodels are particularly useful to interpret the results for scanning many large, complex systems, where a full atomic model is too computationally expensive to use. Among the most costly are solvation free-energy evaluations by simulation. Here we develop a fast way to calculate electrostatic solvation free energy while retaining much of the accuracy of explicit solvent free-energy simulation. The basis of our method is to treat the solvent not as a structureless dielectric continuum but as a structured medium by making use of universal proximal radial distribution functions. Using a deca-alanine peptide as a test case, we compare the use of our theory with free-energy simulations and traditional continuum estimates of the electrostatic solvation free energy.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Combined Atomic Force Microscope-Based Topographical Imaging and Nanometer Scale Resolved Proximal Probe Thermal Desorption/Electrospray Ionization-Mass Spectrometry

Nanometer scale proximal probe thermal desorption/electrospray ionization mass spectrometry (TD/ESI-MS) was demonstrated for molecular surface sampling of caffeine from a thin film using a 30 nm diameter nano-thermal analysis (nano-TA) probe tip in an atomic force microscope (AFM) coupled via a vapor transfer line and ESI interface to a MS detection platform. Using a probe temperature of 350 C and a spot sampling time of 30 s, conical desorption craters 250 nm in diameter and 100 nm deep were created as shown through subsequent topographical imaging of the surface within the same system. Automated sampling of a 5 x 2 array of spots, with 2 m spacing between spots, and real time selective detection of the desorbed caffeine using tandem mass spectrometry was also demonstrated. Estimated from the crater volume (~2x106 nm3), only about 10 amol (2 fg) of caffeine was liberated from each thermal desorption crater in the thin film. These results illustrate a relatively simple experimental setup and means to acquire in automated fashion sub-micrometer scale spatial sampling resolution and mass spectral detection of materials amenable to TD. The ability to achieve MS-based chemical imaging with 250 nm scale spatial resolution with this system is anticipated.

atomic force microscope↗
DOE OSTI2016

Proximate Kitaev quantum spin liquid behaviour in a honeycomb magnet

Quantum spin liquids (QSLs) are topological states of matter exhibiting remarkable properties such as the capacity to protect quantum information from decoherence. While their featureless ground states have precluded their straightforward experimental identification, excited states are more revealing and particularly interesting due to the emergence of fundamentally new excitations such as Majorana Fermions. Ideal probes of these excitations are inelastic neutron scattering experiments. We report these here for a ruthenium-based material α-RuCl 3 , continuing a major search (so far concentrated on iridium materials inimical to neutron probes) for realizations of the celebrated Kitaev honeycomb topological QSL. Our measurements confirm the requisite strong spin-orbit coupling and low-temperature magnetic order matching predictions proximate to the QSL. We find stacking faults, inherent to the highly 2D nature of the material, resolve an outstanding puzzle. Crucially, dynamical response measurements above interlayer energy scales are naturally accounted for in terms of deconfinement physics expected for QSLs. Comparing these with recent dynamical calculations involving gauge flux excitations and Majorana fermions of the pure Kitaev model, we propose the excitation spectrum of α-RuCl 3 as prime candidate for realization of fractionalized Kitaev physics.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Proximate ferromagnetic state in the Kitaev model material α-RuCl 3

α-RuCl 3 is a major candidate for the realization of the Kitaev quantum spin liquid, but its zigzag antiferromagnetic order at low temperatures indicates deviations from the Kitaev model. We have quantified the spin Hamiltonian of α-RuCl 3 by a resonant inelastic x-ray scattering study at the Ru L 3 absorption edge. In the paramagnetic state, the quasi-elastic intensity of magnetic excitations has a broad maximum around the zone center without any local maxima at the zigzag magnetic Bragg wavevectors. This finding implies that the zigzag order is fragile and readily destabilized by competing ferromagnetic correlations. The classical ground state of the experimentally determined Hamiltonian is actually ferromagnetic. The zigzag state is stabilized by quantum fluctuations, leaving ferromagnetism – along with the Kitaev spin liquid – as energetically proximate metastable states. The three closely competing states and their collective excitations hold the key to the theoretical understanding of the unusual properties of α-RuCl 3 in magnetic fields.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Proximity-magnetized quantum spin Hall insulator: monolayer 1 T’ WTe2/Cr2Ge2Te6

Abstract Van der Waals heterostructures offer great versatility to tailor unique interactions at the atomically flat interfaces between dissimilar layered materials and induce novel physical phenomena. By bringing monolayer 1 T’ WTe 2 , a two-dimensional quantum spin Hall insulator, and few-layer Cr 2 Ge 2 Te 6 , an insulating ferromagnet, into close proximity in an heterostructure, we introduce a ferromagnetic order in the former via the interfacial exchange interaction. The ferromagnetism in WTe 2 manifests in the anomalous Nernst effect, anomalous Hall effect as well as anisotropic magnetoresistance effect. Using local electrodes, we identify separate transport contributions from the metallic edge and insulating bulk. When driven by an AC current, the second harmonic voltage responses closely resemble the anomalous Nernst responses to AC temperature gradient generated by nonlocal heater, which appear as nonreciprocal signals with respect to the induced magnetization orientation. Our results from different electrodes reveal spin-polarized edge states in the magnetized quantum spin Hall insulator.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Electrostatically controlled spin polarization in Graphene-CrSBr magnetic proximity heterostructures

Abstract The magnetic proximity effect can induce a spin dependent exchange shift in the band structure of graphene. This produces a magnetization and a spin polarization of the electron/hole carriers in this material, paving the way for its use as an active component in spintronics devices. The electrostatic control of this spin polarization in graphene has however never been demonstrated so far. We show that interfacing graphene with the van der Waals antiferromagnet CrSBr results in an unconventional manifestation of the quantum Hall effect, which can be attributed to the presence of counterflowing spin-polarized edge channels originating from the spin-dependent exchange shift in graphene. We extract an exchange shift ranging from 27 – 32 meV, and show that it also produces an electrostatically tunable spin polarization of the electron/hole carriers in graphene ranging from − 50% to + 69% in the absence of a magnetic field. This proof of principle provides a starting point for the use of graphene as an electrostatically tunable source of spin current and could allow this system to generate a large magnetoresistance in gate tunable spin valve devices.

Science & Technology - Other Topics↗
DOE OSTI2021

Proximity to a critical point driven by electronic entropy in URu2Si2

Abstract The strongly correlated actinide metal URu 2 Si 2 exhibits a mean field-like second order phase transition at T o ≈ 17 K, yet lacks definitive signatures of a broken symmetry. Meanwhile, various experiments have also shown the electronic energy gap to closely resemble that resulting from hybridization between conduction electron and 5 f -electron states. We argue here, using thermodynamic measurements, that the above seemingly incompatible observations can be jointly understood by way of proximity to an entropy-driven critical point, in which the latent heat of a valence-type electronic instability is quenched by thermal excitations across a gap, driving the transition second order. Salient features of such a transition include a robust gap spanning highly degenerate features in the electronic density of states, that is weakly (if at all) suppressed by temperature on approaching T o , and an elliptical phase boundary in magnetic field and temperature that is Pauli paramagnetically limited at its critical magnetic field.

36 MATERIALS SCIENCE↗