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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 451 records · Page 25
All sourcesNASA NTRSDOE OSTI
DOE OSTI2016

Monitoring Volumetric Changes in Silicon Thin-Film Anodes through In Situ Optical Diffraction Microscopy

A high-resolution in situ spectroelectrochemical optical diffraction experiment has been created to understand the volume expansion/contraction process of amorphous silicon (a-Si) thin-film anodes. Electrodes consisting of 1D transmissive gratings of silicon have been produced through photolithographic methods. After glovebox assembly in a home-built Teflon cell, monitoring of the diffraction efficiency of these gratings during the lithiation/delithiation process is performed using an optical microscope equipped with a Bertrand lens. When the diffraction efficiency along with optical constants obtained from in situ spectroscopic ellipsometry is utilized, volume changes of the active materials can be deduced. Unlike transmission electron microscopy and atomic force microscopy characterization methods of observing silicon’s volume expansion, this experiment allows for real-time monitoring of the volume change at charge/discharge cycles greater than just the first few along with an experimental environment that directly mimics that of a real battery. This technique reflects promising results that provide needed insight into understanding the lithium alloying reaction and subsequent induced capacity fade during the cycling of alloying anodes in lithium-ion batteries.

25 ENERGY STORAGE↗
DOE OSTI2025

Mechanism of O 2 Activation and Cysteine Oxidation by the Unusual Mononuclear Cu(I) Active Site of the Formylglycine-Generating Enzyme

The formylglycine-generating enzyme (FGE) catalyzes the selective oxidation of a peptidyl-cysteine to form formylglycine, a critical cotranslational modification for type I sulfatase activation and a useful bioconjugation handle. Previous studies have shown that the substrate peptidyl-cysteine binds to the linear bis-thiolate Cu(I) site of FGE to form a trigonal planar tris-thiolate Cu(I) structure that activates O 2 for the oxidation of the C β –H of the cysteine substrate via an unknown mechanism. Here, we employed a combination of stopped-flow kinetic, spectroscopic (UV–vis absorption, XAS, and EPR), and computational (DFT/TD-DFT calculations) methods to observe and characterize the key intermediates in this reaction for FGE from Streptomyces coelicolor. Our results define the reaction coordinate of FGE, which involves H-atom abstraction from the C β –H bond of the cysteine substrate by a reactive Cu(II)–O 2 •– species to form the now experimentally observed Cu(I)–OOH intermediate bound to a peptidyl-thioaldehyde, which proceeds to oxidize one of the protein-derived cysteine residues to a sulfenate that is end-on O-coordinated to Cu(I). These results provide fundamental insights into how the unusual mononuclear Cu(I) site of FGE activates O 2 for cysteine oxidation and stores oxidizing equivalents during catalysis by employing a Cu(I)–sulfenate intermediate with an end-on O-coordination that is unprecedented in biology.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Identification of Brillouin Zones by In-Plane Lasing from Light-Cone Surface Lattice Resonances

Periodic optical structures can control the flow of light, which has facilitated applications in optical fibers, laser cavities, and biochemical sensors. The first Brillouin zone (BZ) in reciprocal space can describe all the electromagnetic fields localized inside a photonic lattice. However, photonic lattices also exhibit radiative losses from light scattering, but the radiated fields are not captured by the first BZ. In a two-dimensional lattice, the in-plane wavevectors of photonic modes are limited by the so-called light cone, which depicts free-photon dispersion relations in the surrounding medium. Here we show that projection of the light cone on extended BZs provides a geometric method to observe radiated electromagnetic fields of photonic lattice modes. We developed a coupled dipole radiation theory to reveal how lattice geometry and dipole orientation affect the angular distributions of the radiated fields. Using dye molecules as local dipole emitters to excite and probe the optical modes, we experimentally identified high-order BZ edges through directional, in-plane lasing emission.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2018

Carbon Dioxide Dimer Radical Anion as Surface Intermediate of Photoinduced CO 2 Reduction at Aqueous Cu and CdSe Nanoparticle Catalysts by Rapid-Scan FT-IR Spectroscopy

Monitoring of visible light sensitized reduction of CO 2 at Cu nanoparticles in aqueous solution by rapid-scan ATR FT-IR spectroscopy on the time scale of seconds allowed structural identification of a one-electron intermediate and demonstrated its kinetic relevancy for the first time. Isotopic labeling ( 12 C: 1632, 1358, 1346 cm -1 ; 13 C: 1588, 1326, 1316 cm -1 ) revealed a species of carbon dioxide dimer radical anion structure, most likely bound to the catalyst surface through carbon. Intermediacy of Cu—C(═O)OCO 2 - surface species is in agreement with a recently proposed mechanism for electrocatalytic CO 2 reduction at Cu metal nanoparticles based on Tafel slope analysis. Spontaneous decrease of the intermediate after termination of the photosensitization pulse (Sn porphyrin excited at 405 nm) was accompanied by the growth of HCO 3 - . CO was produced as well, but sensitive detection required photolysis for tens of minutes. A direct kinetic link between a C 2 O 4 - surface intermediate and the CO product was also demonstrated for photocatalyzed CO 2 reduction at aqueous CdSe nanoparticles, where first order growth of a Cd—C(═O)OCO 2 - species was accompanied by rise of CO (monitored by a fast Ni complex trap) and HCO 3 - showing a distinct induction period. The detection of the one-electron surface intermediate and confirmation of its catalytic relevancy was enabled by the delivery of electrons one-by-one by the photosensitization method. The observation of carbon dioxide dimer radical anion points to approaches for rate enhancements of heterogeneous CO 2 reduction by creating catalytic environments that favor formation of this intermediate.

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

Advanced Newton methods for geodynamical models of Stokes flow with viscoplastic rheologies

Strain localization and resulting plasticity and failure play an important role in the evolution of the lithosphere. These phenomena are commonly modeled by Stokes flows with viscoplastic rheologies. The nonlinearities of these rheologies make the numerical solution of the resulting systems challenging, and iterative methods often converge slowly or not at all. Yet accurate solutions are critical for representing the physics. Moreover, for some rheology laws, aspects of solvability are still unknown. We study a basic but representative viscoplastic rheology law. The law involves a yield stress that is independent of the dynamic pressure, referred to as von Mises yield criterion. Two commonly used variants, perfect/ideal and composite viscoplasticity, are compared. We derive both variants from energy minimization principles, and we use this perspective to argue when solutions are unique. We propose a new stress-velocity Newton solution algorithm that treats the stress as an independent variable during the Newton linearization but requires solution only of Stokes systems that are of the usual velocity-pressure form. To study different solution algorithms, we implement 2-D and 3-D finite element discretizations, and we generate Stokes problems with up to 7 orders of magnitude viscosity contrasts, in which compression or tension results in significant nonlinear localization effects. Comparing the performance of the proposed Newton method with the standard Newton method and the Picard fixed-point method, we observe a significant reduction in the number of iterations and improved stability with respect to problem nonlinearity, mesh refinement, and the polynomial order of the discretization.

Rudi, Johann↗
DOE OSTI2026

Inverse Mapping of the Collision Kernel and Wall Flux Scaling in a Tall Convection‐Cloud Chamber Using Local Sensors and Knowledge‐Informed Deep Learning

Droplet collision–coalescence is a crucial process in cloud physics, but accurately representing this process under different dynamical conditions remains challenging. A proposed future convective‐cloud chamber aims to investigate this key process, but the method for observing it remains unclear, even though it is theoretically established that collision‐coalescence will occur. This study serves as a proof‐of‐concept demonstration of how knowledge‐informed deep learning, combined with measurement data from local sensors in the chamber, can be used to estimate the collision kernels, which determine how the droplet size distribution evolves during collision‐coalescence. In addition to estimating the collision kernel, we also address wall fluxes, another uncertain but important process that acts as a source of heat and moisture in the chamber. Ensemble runs of large‐eddy simulations are conducted by scaling the wall fluxes and the collision kernel, while the measured flow and cloud properties are used as inputs for a neural network. Results indicate that this approach successfully maps the scaling of wall fluxes and the collision kernel with biases of approximately 1% or less relative to the range of the target data. This proof‐of‐concept lays the groundwork for future applications; when the real measurements are available, real sensor data combined with the trained model presented in this work will enable estimation of the actual wall fluxes and collision kernel.

cloud chamber↗
DOE OSTI2014

Multi-resolution 3D visualization of the early stages of cellular uptake of peptide-coated nanoparticles

A detailed understanding of the cellular uptake process is essential to the development of cellular delivery strategies and to the study of viral trafficking. However, visualization of the entire process, encompassing the fast dynamics (local to the freely diffusing nanoparticle) as well the state of the larger-scale cellular environment, remains challenging. Here, we introduce a three-dimensional multi-resolution method to capture, in real time, the transient events leading to cellular binding and uptake of peptide (HIV1-Tat)-modified nanoparticles. Applying this new method to observe the landing of nanoparticles on the cellular contour in three dimensions revealed long-range deceleration of the delivery particle, possibly due to interactions with cellular receptors. Furthermore, by using the nanoparticle as a nanoscale ‘dynamics pen’, we discovered an unexpected correlation between small membrane terrain structures and local nanoparticle dynamics. This approach could help to reveal the hidden mechanistic steps in a variety of multiscale processes.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2024

Active site remodeling in tumor-relevant IDH1 mutants drives distinct kinetic features and potential resistance mechanisms

Abstract Mutations in human isocitrate dehydrogenase 1 (IDH1) drive tumor formation in a variety of cancers by replacing its conventional activity with a neomorphic activity that generates an oncometabolite. Little is understood of the mechanistic differences among tumor-driving IDH1 mutants. We previously reported that the R132Q mutant unusually preserves conventional activity while catalyzing robust oncometabolite production, allowing an opportunity to compare these reaction mechanisms within a single active site. Here, we employ static and dynamic structural methods and observe that, compared to R132H, the R132Q active site adopts a conformation primed for catalysis with optimized substrate binding and hydride transfer to drive improved conventional and neomorphic activity over R132H. This active site remodeling reveals a possible mechanism of resistance to selective mutant IDH1 therapeutic inhibitors. This work enhances our understanding of fundamental IDH1 mechanisms while pinpointing regions for improving inhibitor selectivity.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Stripe correlations in the two-dimensional Hubbard-Holstein model

Several state-of-the-art numerical methods have observed static or fluctuating spin and charge stripes in doped two-dimensional Hubbard models, suggesting that these orders play a significant role in shaping the cuprate phase diagram. Many experiments, however, also indicate that the cuprates have strong electron-phonon (e-ph) coupling, and it is unclear how this interaction influences stripe correlations. We study static and fluctuating stripe orders in the doped single-band Hubbard-Holstein model using zero temperature variational Monte Carlo and finite temperature determinant quantum Monte Carlo. We find that the lattice couples more strongly with the charge component of the stripes, leading to an enhancement or suppression of stripe correlations, depending on model parameters like the next-nearest-neighbor hopping t' or phonon energy Ω. Our results help elucidate how the e-ph interaction can tip the delicate balance between stripe and superconducting correlations in the Hubbard-Holstein model with implications for our understanding of the high-T c cuprates.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2025

Theoretical and experimental quantification of Suzuki segregation enthalpy and strengthening mechanisms in a binary alloy

Solute segregation to planar defects in metallic alloys has been shown to drastically alter mechanical properties. While various works using first-principles and thermodynamic calculations have studied the fundamental driving forces for solute segregation via the Suzuki criterion, planar defect energy, or a comparison of energies of the HCP-like phase and FCC matrix, a quantitative experimental and computational comparison of equilibrium composition and segregation enthalpies has not yet been reported. In this work, we predict the equilibrium composition and segregation enthalpy to intrinsic stacking faults in a Ni-60Co (at.%) alloy and compare the results to two independent experimental methods. We observed that Co segregates to the innermost two planes of the intrinsic stacking fault, and we found that the experimental segregation enrichment, measured from transmission electron microscopy energy dispersive X-ray spectroscopy, of the faults is 6.8 at.% Co, which is 2.2 at.% less than the predicted value at the same temperature. We also find that the segregation enthalpy measured from the composition profile is −21.1 ± 6.4 meV/atom and separately from differential scanning calorimetry segregation enthalpy is −33.2 meV/atom, whereas the predicted enthalpy is −31 ± 1 meV/atom. Based on these results, we determine that segregation occurs very rapidly, within 8 min at temperatures as low as 36% of the homologous solidus temperature. Furthermore, this analysis provides an overview of the possible dislocation mechanisms responsible for strengthening effects due to solute segregation, and concludes that changes in room temperature hardness from local phase transformation is likely tied to post-segregation room temperature equilibrium partial separation distance.

Ab initio calculation↗
DOE OSTI2017

Electrochemical CO 2 reduction on Au surfaces: mechanistic aspects regarding the formation of major and minor products

In the future, industrial CO 2 electroreduction using renewable energy sources could be a sustainable means to convert CO 2 and water into commodity chemicals at room temperature and atmospheric pressure. This study focuses on the electrocatalytic reduction of CO 2 on polycrystalline Au surfaces, which have high activity and selectivity for CO evolution. Here, we explore the catalytic behavior of polycrystalline Au surfaces by coupling potentiostatic CO 2 electrolysis experiments in an aqueous bicarbonate solution with high sensitivity product detection methods. We observed the production of methanol, in addition to detecting the known products of CO 2 electroreduction on Au: CO, H 2 and formate. We suggest a mechanism that explains Au's evolution of methanol. Specifically, the Au surface does not favor C-O scission, and thus is more selective towards methanol than methane. These insights could aid in the design of electrocatalysts that are selective for CO 2 electroreduction to oxygenates over hydrocarbons.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Description of quantum interference using mixed quantum/classical theory of inelastic scattering

Manifestation of the quantum interference effect in the oscillation of scattering cross section is explored using the N 2 + O system as a case study. Calculations are carried out for two electronic PESs of the system, for various initial rotational states of N 2 , in a broad range of N 2 + O collision energies and using three theoretical methods: two versions of the approximate mixed quantum/classical theory (MQCT and AT-MQCT) and the accurate full-quantum coupled-channel method (implemented in MOLSCAT). A good agreement between different methods is observed, especially at high energies. Elastic scattering cross-sections oscillate as a function of collision energy, which is the result of quantum interference. The effects of initial rotational excitation and of the PES properties are studied in detail. For the final (thermally averaged) cross sections, both MOLSCAT and MQCT calculations predict a rather regular pattern of quantum oscillations that persist through a broad range of collision energies and expand into the low-energy regime where quantum scattering resonances are common. The difference between cross sections predicted by MQCT and MOLSCAT decreases from ~8% at low energies to ~2% at high energies. Finally, experimental data available at high collision energies are well reproduced.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2014

Planck 2013 results. II. Low Frequency Instrument data processing

We describe the data processing pipeline of the Planck Low Frequency Instrument (LFI) data processing centre (DPC) to create and characterize full-sky maps based on the first 15.5 months of operations at 30, 44, and 70 GHz. In particular, we discuss the various steps involved in reducing the data, from telemetry packets through to the production of cleaned, calibrated timelines and calibrated frequency maps. Data are continuously calibrated using the modulation induced on the mean temperature of the cosmic microwave background radiation by the proper motion of the spacecraft. Sky signals other than the dipole are removed by an iterative procedure based on simultaneous fitting of calibration parameters and sky maps. Noise properties are estimated from time-ordered data after the sky signal has been removed, using a generalized least squares map-making algorithm. A destriping code (Madam) is employed to combine radiometric data and pointing information into sky maps, minimizing the variance of correlated noise. Noise covariance matrices, required to compute statistical uncertainties on LFI and Planck products, are also produced. Main beams are estimated down to the ≈-20 dB level using Jupiter transits, which are also used for the geometrical calibration of the focal plane.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Planck 2015 results: VIII. High Frequency Instrument data processing: Calibration and maps

This paper describes the processing applied to the cleaned, time-ordered information obtained from the Planck High Frequency Instrument (HFI) with the aim of producing photometrically calibrated maps in temperature and (for the first time) in polarization. The data from the entire 2.5-year HFI mission include almost five full-sky surveys. HFI observes the sky over a broad range of frequencies, from 100 to 857 GHz. To obtain the best accuracy on the calibration over such a large range, two different photometric calibration schemes have been used. The 545 and 857 GHz data are calibrated using models of planetary atmospheric emission. The lower frequencies (from 100 to 353 GHz) are calibrated using the time-variable cosmological microwave background dipole, which we call the orbital dipole. This source of calibration only depends on the satellite velocity with respect to the solar system. Using a CMB temperature of T CMB = 2.7255 ± 0.0006 K, it permits an independent measurement of the amplitude of the CMB solar dipole (3364.3 ± 1.5 μK), which is approximatively 1σ higher than the WMAP measurement with a direction that is consistent between the two experiments. We describe the pipeline used to produce the maps of intensity and linear polarization from the HFI timelines, and the scheme used to set the zero level of the maps a posteriori. We also summarize the noise characteristics of the HFI maps in the 2015 Planck data release and present some null tests to assess their quality. Lastly, we discuss the major systematic effects and in particular the leakage induced by flux mismatch between the detectors that leads to spurious polarization signal.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Planck intermediate results: XLIX. Parity-violation constraints from polarization data

Parity-violating extensions of the standard electromagnetic theory cause in vacuo rotation of the plane of polarization of propagating photons. This effect, also known as cosmic birefringence, has an impact on the cosmic microwave background (CMB) anisotropy angular power spectra, producing non-vanishing T-B and E-B correlations that are otherwise null when parity is a symmetry. Here we present new constraints on an isotropic rotation, parametrized by the angle α, derived from Planck 2015 CMB polarization data. To increase the robustness of our analyses, we employ two complementary approaches, in harmonic space and in map space, the latter based on a peak stacking technique. The two approaches provide estimates for α that are in agreement within statistical uncertainties and are very stable against several consistency tests.Considering the T-B and E-B information jointly, we find α = 0°310°05(stat.)±0°28 (syst.) from the harmonic analysis and α = 0°350°05(stat.)±0°28 (syst.) from the stacking approach. These constraints are compatible with no parity violation and are dominated by the systematic uncertainty in the orientation of Planck 's polarization-sensitive bolometers.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Planck 2018 results. VII. Isotropy and Statistics of the CMB

Analysis of the Planck 2018 data set indicates that the statistical properties of the cosmic microwave background (CMB) temperature anisotropies are in excellent agreement with previous studies using the 2013 and 2015 data releases. In particular, they are consistent with the Gaussian predictions of the ΛCDM cosmological model, yet also confirm the presence of several so-called “anomalies” on large angular scales. The novelty of the current study, however, lies in being a first attempt at a comprehensive analysis of the statistics of the polarization signal over all angular scales, using either maps of the Stokes parameters, Q and U , or the E -mode signal derived from these using a new methodology (which we describe in an appendix). Although remarkable progress has been made in reducing the systematic effects that contaminated the 2015 polarization maps on large angular scales, it is still the case that residual systematics (and our ability to simulate them) can limit some tests of non-Gaussianity and isotropy. However, a detailed set of null tests applied to the maps indicates that these issues do not dominate the analysis on intermediate and large angular scales (i.e., ℓ ≲ 400). In this regime, no unambiguous detections of cosmological non-Gaussianity, or of anomalies corresponding to those seen in temperature, are claimed. Notably, the stacking of CMB polarization signals centred on the positions of temperature hot and cold spots exhibits excellent agreement with the ΛCDM cosmological model, and also gives a clear indication of how Planck provides state-of-the-art measurements of CMB temperature and polarization on degree scales.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Planck intermediate results

We present the NPIPE processing pipeline, which produces calibrated frequency maps in temperature and polarization from data from the Planck Low Frequency Instrument (LFI) and High Frequency Instrument (HFI) using high-performance computers. NPIPE represents a natural evolution of previous Planck analysis efforts, and combines some of the most powerful features of the separate LFI and HFI analysis pipelines. For example, following the LFI 2018 processing procedure, NPIPE uses foreground polarization priors during the calibration stage in order to break scanning-induced degeneracies. Similarly, NPIPE employs the HFI 2018 time-domain processing methodology to correct for bandpass mismatch at all frequencies. In addition, NPIPE introduces several improvements, including, but not limited to: inclusion of the 8% of data collected during repointing manoeuvres; smoothing of the LFI reference load data streams; in-flight estimation of detector polarization parameters; and construction of maximally independent detector-set split maps. For component-separation purposes, important improvements include: maps that retain the CMB Solar dipole, allowing for high-precision relative calibration in higher-level analyses; well-defined single-detector maps, allowing for robust CO extraction; and HFI temperature maps between 217 and 857 GHz that are binned into 0'.9 pixels (Nside = 4096), ensuring that the full angular information in the data is represented in the maps even at the highest Planck resolutions. The net effect of these improvements is lower levels of noise and systematics in both frequency and component maps at essentially all angular scales, as well as notably improved internal consistency between the various frequency channels. Based on the NPIPE maps, we present the first estimate of the Solar dipole determined through component separation across all nine Planck frequencies. The amplitude is (3366.6 ± 2.7) μK, consistent with, albeit slightly higher than, earlier estimates. From the large-scale polarization data, we derive an updated estimate of the optical depth of reionization of τ = 0.051 ± 0.006, which appears robust with respect to data and sky cuts. There are 600 complete signal, noise and systematics simulations of the full-frequency and detector-set maps. As a Planck first, these simulations include full time-domain processing of the beam-convolved CMB anisotropies. The release of NPIPE maps and simulations is accompanied with a complete suite of raw and processed time-ordered data and the software, scripts, auxiliary data, and parameter files needed to improve further on the analysis and to run matching simulations.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2022

Mass–metallicity and star formation rate in galaxies: A complex relation tuned to stellar age

In this work we study the stellar mass–metallicity relation (MZR) of an extended sample of star-forming galaxies in the local Universe and its possible dependence on the star formation rate (SFR). We selected a sample of approximately 195 000 Sloan Digital Sky Survey (SDSS) star-forming galaxies up to z = 0.22 with the aim of analysing the behaviour of the MZR with respect to SFR whilst taking into account the age of their stellar populations. For the first time, with this sample, we obtained aperture corrected oxygen and nitrogen-to-oxygen abundances (O/H and N/O, respectively) and SFR using the empirical prescriptions from the Calar Alto Legacy Integral Field Area (CALIFA) survey. To perform this study we also make use of the stellar mass of the galaxies and the parameter Dn(4000) as a proxy for the age of the stellar population. We derive a robust MZR locus, which is found to be fully consistent with the ‘anchoring’ points of a selected set of well-studied nearby galaxies for which the chemical abundance has been derived using the direct method. We observe a complex relation between MZR and SFR across the whole range of galaxy mass and metallicity, where the slope changes seen in the O/H–SFR plane present a pattern that seems to be tuned to the stellar age of the galaxies, and therefore stellar age has to be taken into account in the stellar mass–metallicity–SFR relation. In order to provide an answer to the question of whether or not the MZR depends on the SFR, it is essential to take into account the age of the stellar populations of galaxies. A strong dependence of the MZR on SFR is observed mainly for star-forming galaxies with strong SFR values and low D n (4000). The youngest galaxies of our SDSS sample show the highest SFR measured for their stellar mass.

79 ASTRONOMY AND ASTROPHYSICS↗