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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 541 records · Page 30
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Ternary complexes of isopentenyl phosphate kinase from Thermococcus paralvinellae reveal molecular determinants of non‐natural substrate specificity

Abstract Isopentenyl phosphate kinases (IPKs) have recently garnered attention for their central role in biocatalytic “isoprenol pathways,” which seek to reduce the synthesis of the isoprenoid precursors to two enzymatic steps. Furthermore, the natural promiscuity of IPKs toward non‐natural alkyl‐monophosphates (alkyl‐Ps) as substrates has hinted at the isoprenol pathways' potential to access novel isoprenoids with potentially useful activities. However, only a handful of IPK crystal structures have been solved to date, and even fewer of these contain non‐natural substrates bound in the active site. The current study sought to elucidate additional ternary complexes bound to non‐natural substrates using the IPK homolog fromThermococcus paralvinellae(TcpIPK). Four such structures were solved, each bound to a different non‐natural alkyl‐P and the phosphoryl donor substrate/product adenosine triphosphate (ATP)/adenosine diphosphate (ADP). As expected, the quaternary, tertiary, and secondary structures ofTcpIPK closely resembled those of IPKs published previously, and kinetic analysis of a novel alkyl‐P substrate highlighted the potentially dramatic effects of altering the core scaffold of the natural substrate. Even more interesting, though, was the discovery of a trend correlating the position of two α helices in the active site with the magnitude of an IPK homolog's reaction rate for the natural reaction. Overall, the current structures ofTcpIPK highlight the importance of continued structural analysis of the IPKs to better understand and optimize their activity with both natural and non‐natural substrates.

Biochemistry & Molecular Biology↗
DOE OSTI2023

Interphase Stabilization of LiNi 0.5 Mn 1.5 O 4 Cathode for 5 V–Class All–Solid–State Batteries

Employing high voltage cobalt-free spinel LiNi 0.5 Mn 1.5 O 4 (LNMO) as a cathode is promising for high energy density and cost-effectiveness, but it has challenges in all-solid-state batteries (ASSBs). Here, it is revealed that the limitation of lithium argyrodite sulfide solid electrolyte (Li 6 PS 5 Cl) with the LNMO cathode is due to the intrinsic chemical incompatibility and poor oxidative stability. Through a careful analysis of the interphase of LNMO, it is elucidated that even the halide solid electrolyte (Li 3 InCl 6 ) with high oxidative stability can be decomposed to form resistive interphase layers with LNMO in ASSBs. Interestingly, with Fe-doping and a Li 3 PO 4 protective layer coating, LNMO with Li 3 InCl 6 displays stable cycle performance with a stabilized interphase at a high voltage (≈4.7 V) in ASSBs. The enhanced interfacial stability with the extended electrochemical stability window through doping and coating enables high electrochemical stability with LNMO in ASSBs. Furthermore, this work provides guidance for employing high-voltage cathodes in ASSBs and highlights the importance of stable interphases to enable stable cycling in ASSBs.

25 ENERGY STORAGE↗
DOE OSTI2024

Nonlinear Nano‐Imaging of Interlayer Coupling in 2D Graphene‐Semiconductor Heterostructures

The emergent electronic, spin, and other quantum properties of 2D heterostructures of graphene and transition metal dichalcogenides are controlled by the underlying interlayer coupling and associated charge and energy transfer dynamics. However, these processes are sensitive to interlayer distance and crystallographic orientation, which are in turn affected by defects, grain boundaries, or other nanoscale heterogeneities. This obfuscates the distinction between interlayer charge and energy transfer. Here, nanoscale imaging in coherent four‐wave mixing (FWM) and incoherent two‐photon photoluminescence (2PPL) is combined with a tip distance‐dependent coupled rate equation model to resolve the underlying intra‐ and inter‐layer dynamics while avoiding the influence of structural heterogeneities in mono‐ to multi‐layer graphene/WSe 2 heterostructures. With selective insertion of hBN spacer layers, it is shown that energy, as opposed to charge transfer, dominates the interlayer‐coupled optical response. From the distinct nano‐FWM and ‐2PPL tip‐sample distance‐dependent modification of interlayer and intralayer relaxation by tip‐induced enhancement and quenching, an interlayer energy transfer time of τ ET ≈ ( 0 . 35 − 0.15 + 0.65 ) $\tau _{\rm ET} \approx (0.35^{+0.65}_{-0.15})$ ps consistent with recent reports is derived. As a local probe technique, this approach highlights the ability to determine intrinsic sample properties even in the presence of large sample heterogeneity.

77 NANOSCIENCE AND NANOTECHNOLOGY↗
DOE OSTI2023

Mixed Nanosphere Assemblies at a Liquid–Liquid Interface

The in-plane packing of gold (Au), polystyrene (PS), and silica (SiO 2 ) spherical nanoparticle (NP) mixtures at a water–oil interface is investigated in situ by UV–vis reflection spectroscopy. All NPs are functionalized with carboxylic acid such that they strongly interact with amine-functionalized ligands dissolved in an immiscible oil phase at the fluid interface. This interaction markedly increases the binding energy of these nanoparticle surfactants (NPSs). The separation distance between the Au NPSs and Au surface coverage are measured by the maximum plasmonic wavelength (λ max ) and integrated intensities as the assemblies saturate for different concentrations of non-plasmonic (PS/SiO 2 ) NPs. Further, as the PS/SiO 2 content increases, the time to reach intimate Au NP contact also increases, resulting from their hindered mobility. λ max changes within the first few minutes of adsorption due to weak attractive inter-NP forces. Additionally, a sharper peak in the reflection spectrum at NP saturation reveals tighter Au NP packing for assemblies with intermediate non-plasmonic NP content. Grazing incidence small angle X-ray scattering (GISAXS) and scanning electron microscopy (SEM) measurements confirm a decrease in Au NP domain size for mixtures with larger non-plasmonic NP content. The results demonstrate a simple means to probe interfacial phase separation behavior using in situ spectroscopy as interfacial structures densify into jammed, phase-separated NP films.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Fundamental Understanding of “Fresh” Lithium Nucleation and Growth in Sulfide-Based Anode-Free Solid-State Batteries: Effects of Substrate, Current Density, and Li + Supply

Understanding the electrochemical extraction and deposition of lithium (Li) from cathode is crucial for advancing anode-free solid-state batteries (AFSSBs). Herein, cryo-transmission electron microscopy (cryo-TEM) and electrochemical studies are employed to investigate how current collector surface properties, current densities, and cathode loadings influence the morphology of fresh electrochemically deposited Li and the electrochemical performance in sulfide-based AFSSBs. Cryo-TEM reveals that Cu current collectors induce irregular, dendritic Li deposits due to their lithiophobic nature and reactivity with Li 5.4 PS 4.4 Cl 1.6 (LPSC), while Ni and Au facilitate more uniform, planar-like Li growth. The morphology of the deposited Li also depends on current density: higher rates produce smaller, porous particles versus larger, denser deposits at lower rates. Importantly, for the first time, we discovered that low cathode loadings lead to poor cycling stability due to insufficient Li + supply for complete anode coverage, contrary to conventional solid-state batteries with preloaded Li metal anodes. This finding establishes a design principle where adequate cathode Li + reservoirs are essential for anode interface stability in AFSSBs. Overall, this work elucidates the interplayed effect of current collectors, current densities, and cathode loadings on Li morphology and cycle stability, offering fundamental insights into cathode-derived Li behavior and practical guidelines for optimizing AFSSBs performance through nucleation control and interface engineering.

25 ENERGY STORAGE↗
DOE OSTI2021

Search for π 0 decays to invisible particles

The NA62 experiment at the CERN SPS reports a study of a sample of 4 × 10 9 tagged π0 mesons from K + → π + π 0 (γ), searching for the decay of the π 0 to invisible particles. No signal is observed in excess of the expected background fluctuations. An upper limit of 4.4 × 10 –9 is set on the branching ratio at 90% confidence level, improving on previous results by a factor of 60. This result can also be interpreted as a model- independent upper limit on the branching ratio for the decay K + → π + X, where X is a particle escaping detection with mass in the range 0.110–0.155 GeV/c 2 and rest lifetime greater than 100 ps. Model-dependent upper limits are obtained assuming X to be an axion-like particle with dominant fermion couplings or a dark scalar mixing with the Standard Model Higgs boson.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2021

Search for a feebly interacting particle X in the decay K + → π + X

A search for the K + → π + X decay, where X is a long-lived feebly interacting particle, is performed through an interpretation of the K + → π + $\overline{vv}$ analysis of data collected in 2017 by the NA62 experiment at CERN. Two ranges of X masses, 0–110 MeV/c 2 and 154–260 MeV/c 2 , and lifetimes above 100 ps are considered. The limits set on the branching ratio, BR(K + → π + X), are competitive with previously reported searches in the first mass range, and improve on current limits in the second mass range by more than an order of magnitude.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2020

Measurement of properties of B$^0_\mathrm{s}\to\mu^+\mu^-$ decays and search for B$^0\to\mu^+\mu^-$ with the CMS experiment

Results are reported for the $ {\mathrm{B}}_{\mathrm{s}}^0 $→ μ$^{+}$μ$^{−}$ branching fraction and effective lifetime and from a search for the decay B$^{0}$→ μ$^{+}$μ$^{−}$. The analysis uses a data sample of proton-proton collisions accumulated by the CMS experiment in 2011, 2012, and 2016, with center-of-mass energies (integrated luminosities) of 7 TeV (5 fb$^{−1}$), 8 TeV (20 fb$^{−1}$), and 13 TeV (36 fb$^{−1}$). The branching fractions are determined by measuring event yields relative to B$^{+}$→ J/ψK$^{+}$ decays (with J/ψ → μ$^{+}$μ$^{−}$), which results in the reduction of many of the systematic uncertainties. The decay $ {\mathrm{B}}_{\mathrm{s}}^0 $→ μ$^{+}$μ$^{−}$ is observed with a significance of 5.6 standard deviations. The branching fraction is measured to be $ \mathrm{\mathcal{B}}\left({\mathrm{B}}_{\mathrm{s}}^0\to {\upmu}^{+}{\upmu}^{-}\right)=\left[2.9\pm 0.7\left(\exp \right)\pm 0.2\left(\mathrm{frag}\right)\right]\times {10}^{-9} $, where the first uncertainty combines the experimental statistical and systematic contributions, and the second is due to the uncertainty in the ratio of the $ {\mathrm{B}}_{\mathrm{s}}^0 $ and the B$^{+}$ fragmentation functions. No significant excess is observed for the decay B$^{0}$→ μ$^{+}$μ$^{−}$, and an upper limit of ℬ(B$^{0}$ → μ$^{+}$μ$^{−}$) < 3.6 × 10$^{−10}$ is obtained at 95% confidence level. The $ {\mathrm{B}}_{\mathrm{s}}^0 $→ μ+μ− effective lifetime is measured to be $ {\tau}_{\upmu^{+}{\upmu}^{-}}={1.70}_{-0.44}^{+0.61} $ ps. These results are consistent with standard model predictions.[graphic not available: see fulltext]

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Measurements of Zγ +jets differential cross sections in $pp$ collisions at $\sqrt{s}$ = 13 TeV with the ATLAS detector

Differential cross-section measurements of $Zγ$ production in association with hadronic jets are presented, using the full 139 fb -1 dataset of $\sqrt{s}$ = 13 TeV proton–proton collisions collected by the ATLAS detector during Run 2 of the LHC. Distributions are measured using events in which the $Z$ boson decays leptonically and the photon is usually radiated from an initial-state quark. Measurements are made in both one and two observables, including those sensitive to the hard scattering in the event and others which probe additional soft and collinear radiation. Different Standard Model predictions, from both parton-shower Monte Carlo simulation and fixed-order QCD calculations, are compared with the measurements. In general, good agreement is observed between data and predictions from MATRIX and MiNNLO PS , as well as next-to-leading-order predictions from MADGRAPH5_AMC@NLO and SHERPA.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2023

Measurement of the $B_s^0 → μμ$ effective lifetime with the ATLAS detector

This paper reports the first ATLAS measurement of the $B_s^0 → μμ$ effective lifetime. The measurement is based on the data collected in 2015–2016, amounting to 26.3 fb -1 of 13 TeV LHC proton-proton collisions. The proper decay-time distribution of 58 ± 13 background-subtracted signal candidates is fit with simulated signal templates parameterised as a function of the $B_s^0$ effective lifetime, with statistical uncertainties extracted through a Neyman construction. The resulting effective measurement of the $B_s^0 → μμ$ lifetime is 0.99$^{+0.42}_{-0.07}$ (stat.) ± 0.17 (syst.) ps and it is found to be consistent with the Standard Model.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

Measurement of the $B^0_\mathrm{s}\to J/\psi K^0_\mathrm{S}$ effective lifetime from proton-proton collisions at $\sqrt{s} = 13$ TeV

The effective lifetime of the $ {\textrm{B}}_{\textrm{s}}^0 $ meson in the decay $ {\textrm{B}}_{\textrm{s}}^0\to \textrm{J}/{\uppsi \textrm{K}}_{\textrm{S}}^0 $ is measured using data collected during 2016–2018 with the CMS detector in $ \sqrt{s} $ = 13 TeV proton-proton collisions at the LHC, corresponding to an integrated luminosity of 140 fb$^{−1}$. The effective lifetime is determined by performing a two-dimensional unbinned maximum likelihood fit to the $ {\textrm{B}}_{\textrm{s}}^0 $ meson invariant mass and proper decay time distributions. The resulting value of 1.59 ± 0.07(stat) ± 0.03(syst) ps is the most precise measurement to date and is in good agreement with the expected value.[graphic not available: see fulltext]

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2022

Investigation of Molecular Diffusion at Block Copolymer Thin Films Using Maximum Entropy Method-Based Fluorescence Correlation Spectroscopy and Single Molecule Tracking

Fluorescence correlation spectroscopy (FCS) has been widely used to investigate molecular diffusion behavior in various samples. The use of the maximum entropy method (MEM) for FCS data analysis provides a unique means to determine multiple distinct diffusion coefficients without a priori assumption of their number. Comparison of the MEM-based FCS method (MEM-FCS) with another method will reveal its utility and advantage as an analytical tool to investigate diffusion dynamics. Herein, we measured diffusion of fluorescent probes doped into nanostructured thin films using MEM-FCS, and validated the results with single molecule tracking (SMT) data. The efficacy of the MEM code employed was first demonstrated by analyzing simulated FCS data for systems incorporating one and two diffusion modes with broadly distributed diffusion coefficients. The MEM analysis accurately afforded the number of distinct diffusion modes and their mean diffusion coefficients. These results contrasted with those obtained by fitting the simulated data to conventional two-component and anomalous diffusion models, which yielded inaccurate estimates of the diffusion coefficients. Subsequently, the MEM analysis was applied to FCS data acquired from hydrophilic dye molecules incorporated into microphase-separated polystyrene-block-poly(ethylene oxide) (PS-b-PEO) thin films characterized under a water-saturated nitrogen atmosphere. The MEM analysis revealed distinct fast and slow diffusion components attributable to molecules diffusing on the film surface and inside the film, respectively. SMT studies of the same materials yielded trajectories for mobile molecules that appear to follow the curved PEO microdomains. Diffusion coefficients obtained from the SMT data were consistent with those obtained for the slow diffusion component detected by MEM-FCS. Furthermore, these results highlight the utility of MEM-FCS and SMT for gaining complementary information on molecular diffusion processes in heterogeneous material systems.

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

Lead halide perovskite nanowires stabilized by block copolymers for Langmuir-Blodgett assembly

The rapid development of solar cells based on lead halide perovskites (LHPs) has prompted very active research activities in other closely-related fields. Colloidal nanostructures of such materials display superior optoelectronic properties. Especially, one-dimensional (1D) LHPs nanowires show anisotropic optical properties when they are highly oriented. However, the ionic nature makes them very sensitive to external environment, limiting their large scale practical applications. Here, we introduce an amphiphilic block copolymer, polystyrene-block-poly(4-vinylpyridine) (PS-P4VP), to chemically modify the surface of colloidal CsPbBr 3 nanowires. Finally, the resulting core-shell nanowires show enhanced photoluminescent emission and good colloidal stability against water. Taking advantage of the stability enhancement, we further applied a modified Langmuir-Blodgett technique to assemble monolayers of highly aligned nanowires, and studied their anisotropic optical properties.

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

Development and assessment of prognosis digital twin in a NAMAC system

The nearly autonomous management and control (NAMAC) system is a comprehensive control system to assist plant operations by furnishing control recommendations to operators. Prognosis digital twin (DT-P) is a critical component in NAMAC for predicting action effects and supporting NAMAC decision-making during normal and accident scenarios. To quantifying and reducing uncertainty of machine-learning-based DT-Ps in multi-step predictions, this work investigates and derives insights from the application of three techniques for optimizing the performance of DT-P by long short-term memory recurrent neural networks, including manual search, sequential model-based optimization, and physics-guided machine learning. Finally, sequential model-based optimization and physics-guide machine learning result in smallest errors when the predicting transients are similar to the training data.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Direct observation on supersonic microprojectile penetration of carbon fiber composites with ultrafast synchrotron X-ray phase contrast imaging

High-speed penetration into carbon fiber composites is of fundamental importance to materials science and impact engineering, but research along this line suffers considerably from the lack of direct experimental observations. Here we investigate such penetration dynamics of a unidirectional carbon fiber reinforced epoxy (UCFRE) composite, with a combination of in situ, ultrafast, synchrotron phase contrast imaging and finite element (FE) analysis. The experiments yield the first direct observation on projectile trajectories and fiber-scale deformation and damage in the UCFRE composites during supersonic microprojectile penetration, for different fiber orientations (0 degrees - 90 degrees from the impact direction) and projectile velocities (600 - 850 m.s -1 ), at unprecedented temporal (~ 100 ps) and spatial (5 μm) resolutions. The maximum penetration depth decreases with increasing fiber orientation angles, as a result of anisotropic damage evolution in the composite sample. Strain localizations are prone to develop along a direction perpendicular to the fiber orientation, while the damage or cavity region, along the fiber direction. FE modeling with a three-dimensional Hashin criterion yields consistent projectile trajectory and cavity morphology with the experimental results. Finally, with increasing fiber orientation angles, damage analyses show a transition in the damage mode from fiber compression to matrix compression damage, in line with the increasing maximum penetration depth.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Printed graphene oxide-based membranes for gas separation and carbon capture

Graphene oxide (GO)-based separation membranes have demonstrated the great potential to separate molecules and ions by the interlayer spacing with tunable nano-sized channels. The scalable fabrication of GO-based gas separation membranes, however, remains challenging, although a few preparation approaches have been reported. Here in this work, we present for the first time that the co-solvent ink-jet printing, as a fast and scalable method, can be utilized for scalable GO-based gas separation membrane preparation. Large-area (>100 cm 2 ), ultrathin, and high-quality GO membrane was successfully deposited on commercial polysulfone (PS) support, and characterized by scanning electron microscopy, X-ray photoelectron spectroscopy, Fourier transform infrared spectroscopy, and X-ray diffraction, et al., Selective hydrogen (H 2 ) and helium (He) transport over carbon dioxide (CO 2 ) and nitrogen (N 2 ) was demonstrated for the printed GO membrane. To further explore the separation potential of the printed GO-based gas membrane, additives for facilitated molecular transport were incorporated during the membrane printing process. By inserting CO 2 -philic agents into the printed GO membrane, highly efficient separation of CO 2 from N 2 was achieved with CO 2 /N 2 selectivity of 70 and CO 2 permeance as high as 2,500 GPU. The strategy proposed here may provide guidance for large-scale GO-based gas separation membrane production and a versatile approach for applying other functional 2-dimensional materials towards the membrane separation application.

42 ENGINEERING↗
DOE OSTI2024

Reduced-order condensed-phase kinetic models for polyethylene, polypropylene and polystyrene thermochemical recycling

Thermochemical recycling of plastic waste (PW) into chemicals and energy vectors requires coupling particle and reactor-scale simulations to accurate condensed phase pyrolysis mechanisms for each constituent. This work proposes a methodology to derive reduced-order condensed-phase kinetic models from validated semi-detailed kinetic mechanisms. Two types of kinetic models are obtained for polyethylene (PE), polypropylene (PP) and polystyrene (PS): reduced semi-detailed models and multi-step fully lumped ones. These families offer different compromises between accuracy and computational cost. The former employ 50–100 gas + liquid species and describe both the radical degradation and the detailed carbon distribution of the products. Conversely, the latter involves 5–10 species per polymer tracking only the main petroleum cuts. The kinetic mechanisms are complemented by the definition of thermochemical properties of gas, liquid, and solid-phase species, accounting for phase-transitions through pseudo-chemical reactions. Model validations are performed by comparison with experimental data and the original semi-detailed mechanisms in terms of mass loss, heat fluxes and product distribution profiles. The resulting CHEMKIN-like condensed-phase models are attached as Supplementary Material and as a GitHub repository. Extending the proposed approach to other polymers and coupling it with existing subsets in the CRECK kinetic framework (e.g., biomass, PVC, PET) offers a powerful tool to model thermochemical recycling of PW and biomass/PW mixtures.

kinetics↗
DOE OSTI2022

Non-premixed counterflow methane flames in DC/AC/NS electric fields

The response of counterflow diffusion flames to sub-breakdown DC and AC electric fields, as well as their superposition with ns pulse discharge waveforms, is studied in the plane-to-plane electrode geometry. Sub-breakdown DC and low-frequency AC electric fields cause the flame displacement toward the grounded electrode, in the direction of the applied field, indicating that the body force on the positive ions exceeds that on the electrons and negative ions. As the AC frequency increases, the flame response becomes less pronounced, due to the reduction of the electrohydrodynamic (EHD) body force impulse over the AC half-period. The electric field in the electrode gap is determined by ps Electric Field Induced Second Harmonic (E-FISH) generation, with absolute calibration using sub-breakdown ns pulses overlapped with the measured electric field waveform. The results show that the electric field distribution across the flame in the current saturation regime follows the Laplacian field. This indicates that the space charge density in the gap is too low to distort the applied DC or AC field, consistent with the kinetic modeling predictions. Combining a nanosecond pulse discharge with a sub-breakdown DC field generates a diffuse plasma across the entire gap. Time-resolved and spatially resolved measurements of the electric field in the discharge indicate the ionization wave propagation between the electrodes. The present results do not exhibit a detectable flame displacement enhancement by ns discharge pulses combined with a sub-breakdown field, observed previously. Kinetic modeling calculations show that the absence of this effect in the plane-to-plane geometry is due to the rapid plasma self-shielding. This indicates that alternative electrode geometries limiting the self-shielding would be more effective for the plasma / electric field enhanced flameholding and flame stabilization applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗