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At least 793 records · Page 44

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DOE OSTI2024

Steam‐Assisted Selective CO 2 Hydrogenation to Ethanol over Ru−In Catalysts

Abstract Multicomponent catalysts can be designed to synergistically combine reaction intermediates at interfacial active sites, but restructuring makes systematic control and understanding of such dynamics challenging. We here unveil how reducibility and mobility of indium oxide species in Ru‐based catalysts crucially control the direct, selective conversion of CO 2 to ethanol. When uncontrolled, reduced indium oxide species occupy the Ru surface, leading to deactivation. With the addition of steam as a mild oxidant and using porous polymer layers to control In mobility, Ru−In 2 O 3 interface sites are stabilized, and ethanol can be produced with superior overall selectivity (70 %, rest CO). Our work highlights how engineering of bifunctional active ensembles enables cooperativity and synergy at tailored interfaces, which unlocks unprecedented performance in heterogeneous catalysts.

Zhou, Chengshuang↗

DOE OSTI2024

Ability of x‐ray computed tomography to resolve critical flaw size in laser‐based, paste stereolithography ceramic printing of alumina

Abstract Complex alumina parts were printed using vat photopolymerization (VPP), which is a stereolithography‐based additive manufacturing (AM) technique used to shape ceramic preforms, or green parts. The critical flaw size was determined using classical fracture mechanics techniques. The strength and fracture toughness were measured and compared to flaws detected in x‐ray computed tomography (XCT or CT) distributions as well as the fracture surfaces. The strength was lower compared traditionally made alumina, and that is due to layering effects, slurry defects, and printing defects. The critical flaw size from fracture mechanics was 206 µm. XCT has high enough resolution to detect the critical flaw size and much smaller features, where the average flaw size observed in CT scans was around 80–100 µm. The fracture surfaces indicate that flaws causing failure are larger than that of the critical flaw size (∼300 µm), but fracture surfaces do not show definitive features compared to traditionally made ceramics. Since XCT can observe flaws smaller than the critical flaw size, this method can be used as a screening technique.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Identification of a quasi-liquid phase at solid–liquid interface

Abstract An understanding of solid–liquid interfaces is of great importance for fundamental research as well as industrial applications. However, it has been very challenging to directly image solid–liquid interfaces with high resolution, thus their structure and properties are often unknown. Here, we report a quasi-liquid phase between metal (In, Sn) nanoparticle surfaces and an aqueous solution observed using liquid cell transmission electron microscopy. Our real-time high-resolution imaging reveals a thin layer of liquid-like materials at the interfaces with the frequent appearance of small In nanoclusters. Such a quasi-liquid phase serves as an intermediate for the mass transport from the metal nanoparticle to the liquid. Density functional theory-molecular dynamics simulations demonstrate that the positive charges of In ions greatly contribute to the stabilization of the quasi-liquid phase on the metal surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2023

Record high room temperature resistance switching in ferroelectric-gated Mott transistors unlocked by interfacial charge engineering

Abstract The superior size and power scaling potential of ferroelectric-gated Mott transistors makes them promising building blocks for developing energy-efficient memory and logic applications in the post-Moore’s Law era. The close to metallic carrier density in the Mott channel, however, imposes the bottleneck for achieving substantial field effect modulation via a solid-state gate. Previous studies have focused on optimizing the thickness, charge mobility, and carrier density of single-layer correlated channels, which have only led to moderate resistance switching at room temperature. Here, we report a record high nonvolatile resistance switching ratio of 38,440% at 300 K in a prototype Mott transistor consisting of a ferroelectric PbZr 0.2 Ti 0.8 O 3 gate and an R NiO 3 ( R : rare earth)/La 0.67 Sr 0.33 MnO 3 composite channel. The ultrathin La 0.67 Sr 0.33 MnO 3 buffer layer not only tailors the carrier density profile in R NiO 3 through interfacial charge transfer, as corroborated by first-principles calculations, but also provides an extended screening layer that reduces the depolarization effect in the ferroelectric gate. Our study points to an effective material strategy for the functional design of complex oxide heterointerfaces that harnesses the competing roles of charge in field effect screening and ferroelectric depolarization effects.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2021

Application of Scalar Filtered Density Function to Turbulent Flows Under Supercritical Condition

Abstract The scalar filtered density function (FDF) methodology is extended and employed for large eddy simulation (LES) of turbulent flows under supercritical condition. To describe real fluid behavior, the extended methodology incorporates the generalized heat and mass diffusion models along with real fluid thermodynamic relations which are derived using the cubic Peng–Robinson equation of state. These models are implemented within the stochastic differential equations comprising the scalar FDF transport. Simulations are conducted of a temporally developing mixing layer under supercritical condition and the results are assessed by comparing with data generated by direct numerical simulation (DNS) of the same layer. The consistency of the proposed FDF methodology is assessed. The LES-FDF predictions are shown to agree favorably with the DNS data and exhibit several key features pertaining to supercritical turbulent flows.

Energy & Fuels↗

DOE OSTI2023

Ab-initio General-relativistic Neutrino-radiation Hydrodynamics Simulations of Long-lived Neutron Star Merger Remnants to Neutrino Cooling Timescales

Abstract We perform the first 3D ab-initio general-relativistic neutrino-radiation hydrodynamics of a long-lived neutron star merger remnant spanning a fraction of its cooling timescale. We find that neutrino cooling becomes the dominant energy loss mechanism after the gravitational-wave dominated phase (∼20 ms postmerger). Electron flavor antineutrino luminosity dominates over electron flavor neutrino luminosity at early times, resulting in a secular increase of the electron fraction in the outer layers of the remnant. However, the two luminosities become comparable ∼20–40 ms postmerger. A dense gas of electron antineutrinos is formed in the outer core of the remnant at densities ∼10 14.5 g cm −3 , corresponding to temperature hot spots. The neutrinos account for ∼10% of the lepton number in this region. Despite the negative radial temperature gradient, the radial entropy gradient remains positive, and the remnant is stably stratified according to the Ledoux criterion for convection. A massive accretion disk is formed from the material squeezed out of the collisional interface between the stars. The disk carries a large fraction of the angular momentum of the system, allowing the remnant massive neutron star to settle to a quasi-steady equilibrium within the region of possible, stable, rigidly rotating configurations. The remnant is differentially rotating, but it is stable against the magnetorotational instability. Other MHD mechanisms operating on longer timescales are likely responsible for the removal of the differential rotation. Our results indicate the remnant massive neutron star is thus qualitatively different from a protoneutron stars formed in core-collapse supernovae.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Understanding changes in cloud simulations from E3SM version 1 to version 2

Abstract. This study documents clouds simulated by the Energy Exascale Earth System Model (E3SM) version 2 (E3SMv2) and attempts to understand what causes the model behavior change in clouds relative to E3SMv1. This is done by analyzing the last 30-year (1985–2014) data from the 165-year historical simulations using E3SMv1 and v2 and four sensitivity tests to isolate the impact of changes in model parameter choices in its turbulence, shallow convection, and cloud macrophysics parameterization (Cloud Layers Unified By Binormals, CLUBB); microphysical parameterization (MG2); and deep-convection scheme (ZM), as well as model physics changes in convective triggering. It is shown that E3SMv2 significantly improves the simulation of subtropical coastal stratocumulus clouds and clouds with optical depth larger than 3.6 over the stratocumulus-to-cumulus transition regimes, where the shortwave cloud radiative effect (SWCRE) is also improved, and the Southern Ocean (SO) while seeing an overall slight degradation in low clouds over other tropical and subtropical oceans. The better performance in E3SMv1 over those regions is partially due to error compensation between its simulated optically thin and intermediate low clouds for which E3SMv2 actually improves simulation of optically intermediate low clouds. Sensitivity tests indicate that the changes in low clouds are primarily due to the tuning done in CLUBB. The impact of the ZM tuning is mainly on optically intermediate and thick high clouds, contributing to an improved SWCRE and longwave cloud radiative effect (LWCRE). The impact of the MG2 tuning and the new convective trigger is primarily on the high latitudes and the SO. They have a relatively smaller impact on clouds than CLUBB tuning and ZM tuning do. This study offers additional insights into clouds simulated in E3SMv2 by utilizing multiple data sets and the Cloud Feedback Model Intercomparison Project (CFMIP) Observation Simulator Package (COSP) diagnostic tool as well as sensitivity tests. The improved understanding will benefit future E3SM developments.

58 GEOSCIENCES↗

DOE OSTI2024

A Vertically Resolved Canopy Improves Chemical Transport Model Predictions of Ozone Deposition to North Temperate Forests

Abstract Dry deposition is the second largest tropospheric ozone (O 3 ) sink and occurs through stomatal and nonstomatal pathways. Current O 3 uptake predictions are limited by the simplistic big‐leaf schemes commonly used in chemical transport models (CTMs) to parameterize deposition. Such schemes fail to reproduce observed O 3 fluxes over terrestrial ecosystems, highlighting the need for more realistic treatment of surface‐atmosphere exchange in CTMs. We address this need by linking a resolved canopy model (1D Multi‐Layer Canopy CHemistry and Exchange Model, MLC‐CHEM) to the GEOS‐Chem CTM and use this new framework to simulate O 3 fluxes over three north temperate forests. We compare results with in situ measurements from four field studies and with standalone, observationally constrained MLC‐CHEM runs to test current knowledge of O 3 deposition and its drivers. We show that GEOS‐Chem overpredicts observed O 3 fluxes across all four studies by up to 2×, whereas the resolved‐canopy models capture observed diel profiles of O 3 deposition and in‐canopy concentrations to within 10%. Relative humidity and solar irradiance are strong O 3 flux drivers over these forests, and uncertainties in those fields provide the largest remaining source of model deposition biases. Flux partitioning analysis shows that: (a) nonstomatal loss accounts for 60% of O 3 deposition on average; (b) in‐canopy chemistry makes only a small contribution to total O 3 fluxes; and (c) the CTM big‐leaf treatment overestimates O 3 ‐driven stomatal loss and plant phytotoxicity in these temperate forests by up to 7×. Results motivate the application of fully online vertically explicit canopy schemes in CTMs for improved O 3 predictions.

Vermeuel, Michael P. [Department of Soil, Water, a↗

DOE OSTI2023

Deciphering the sensitivity of urban canopy air temperature to anthropogenic heat flux with a forcing-feedback framework

Abstract The sensitivity of urban canopy air temperature ( T a ) to anthropogenic heat flux ( Q A H ) is known to vary with space and time, but the key factors controlling such spatiotemporal variabilities remain elusive. To quantify the contributions of different physical processes to the magnitude and variability of Δ T a / Δ Q A H (where Δ represents a change), we develop a forcing-feedback framework based on the energy budget of air within the urban canopy layer and apply it to diagnosing Δ T a / Δ Q A H simulated by the Community Land Model Urban over the contiguous United States (CONUS). In summer, the median Δ T a / Δ Q A H is around 0.01 K W m − 2 − 1 over the CONUS. Besides the direct effect of Q A H on T a , there are important feedbacks through changes in the surface temperature, the atmosphere–canopy air heat conductance ( c a ), and the surface–canopy air heat conductance. The positive and negative feedbacks nearly cancel each other out and Δ T a / Δ Q A H is mostly controlled by the direct effect in summer. In winter, Δ T a / Δ Q A H becomes stronger, with the median value increased by about 20% due to weakened negative feedback associated with c a . The spatial and temporal (both seasonal and diurnal) variability of Δ T a / Δ Q A H as well as the nonlinear response of Δ T a to Δ Q A H are strongly related to the variability of c a , highlighting the importance of correctly parameterizing convective heat transfer in urban canopy models.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Air-to-Liquid Heat Exchanger Fabricated Using Deposition-Based Additive Manufacturing Processes

Abstract This work describes the use of deposition-based additive manufacturing (AM) techniques to fabricate air-cooled, two-fluid heat exchangers. The project focused on a Heating, Ventilation and Air Conditioning application and used an industry-standard copper/aluminum heat exchanger manufactured with conventional technology as the basis for assessing performance. The manufacturing constraints associated with using deposition-based AM technology for this application include the need for a continuous tool path within each build layer that allows uninterrupted extrusion and therefore defect-free water channel walls that correspond to a reliably leak-tight heat exchanger. A geometry that respects these constraints was developed, simulated, optimized and finally manufactured and tested. The material used was a composite of polymer filled with conductive flakes in order to provide high conductivity in the direction that heat must flow in this heat exchanger, across the wall separating the fluids. The measured performance for several test coupons matched the predicted performance and the test coupons exhibited performance that approach and in some cases exceeds conventional technology

Engineering↗

DOE OSTI2024

Highly Efficient Room‐Temperature Spin‐Orbit‐Torque Switching in a Van der Waals Heterostructure of Topological Insulator and Ferromagnet

Abstract All‐Van der Waals (vdW)‐material‐based heterostructures with atomically sharp interfaces offer a versatile platform for high‐performing spintronic functionalities at room temperature. One of the key components is vdW topological insulators (TIs), which can produce a strong spin‐orbit‐torque (SOT) through the spin‐momentum locking of their topological surface state (TSS). However, the relatively low conductance of the TSS introduces a current leakage problem through the bulk states of the TI or the adjacent ferromagnetic metal layers, reducing the interfacial charge‐to‐spin conversion efficiency ( q ICS ). Here, a vdW heterostructure is used consisting of atomically‐thin layers of a bulk‐insulating TI Sn‐doped Bi 1.1 Sb 0.9 Te 2 S 1 and a room‐temperature ferromagnet Fe 3 GaTe 2, to enhance the relative current ratio on the TSS up to ≈20%. The resulting q ICS reaches ≈1.65 nm −1 and the critical current density J c ≈0.9 × 10 6 Acm −2 at 300 K, surpassing the performance of TI‐based and heavy‐metal‐based SOT devices. These findings demonstrate that an all‐vdW heterostructure with thickness optimization offers a promising platform for efficient current‐controlled magnetization switching at room temperature.

2D ferromagnet↗

DOE OSTI2025

Tuning Cation (Dis)Order in Cr‐Based Li‐Excess Oxide Cathode Materials to Improve Li+ Transport Properties

Abstract Li‐excess disordered rocksalts (DRXs) hold promise as next‐generation cathodes for Li‐ion batteries due to their high capacity and energy density, along with the potential to eliminate the need for Co and Ni. However, due to their low Li + diffusivity, DRXs need to be pulverized into nanoparticles to achieve high performance. Herein, a new strategy for overcoming this limitation is demonstrated, involving the design of as‐synthesized partially disordered oxides with a structure that lies between ordered layered and fully disordered, exhibiting a varying degree of local (dis)order. This unique structure activates new Li + diffusion channels, improving percolation and transport properties. This strategy allows a large content of Li + to be accessed in material with large, micron‐sized particles through highly reversible Cr 3+/6+ and O redox, yielding a first discharge capacity of 286 mAh g −1 (881 Wh kg −1 ). The Li + percolation network is further improved by substituting Ti with a mixture of multiple metals, which appears to locally decrease the migration barrier through lattice distortion. Proper tuning of the chemical composition, especially the content of metals with empty d orbitals, is established as a crucial factor for controlling the degree of disorder and mitigating voltage fade and hysteresis growth upon cycling.

Moździerz, Maciej↗

DOE OSTI2023

Revealing the closed pore formation of waste wood-derived hard carbon for advanced sodium-ion battery

Abstract Although the closed pore structure plays a key role in contributing low-voltage plateau capacity of hard carbon anode for sodium-ion batteries, the formation mechanism of closed pores is still under debate. Here, we employ waste wood-derived hard carbon as a template to systematically establish the formation mechanisms of closed pores and their effect on sodium storage performance. We find that the high crystallinity cellulose in nature wood decomposes to long-range carbon layers as the wall of closed pore, and the amorphous component can hinder the graphitization of carbon layer and induce the crispation of long-range carbon layers. The optimized sample demonstrates a high reversible capacity of 430 mAh g −1 at 20 mA g −1 (plateau capacity of 293 mAh g −1 for the second cycle), as well as good rate and stable cycling performances (85.4% after 400 cycles at 500 mA g −1 ). Deep insights into the closed pore formation will greatly forward the rational design of hard carbon anode with high capacity.

25 ENERGY STORAGE↗

DOE OSTI2025

Reconstruction framework advancements to support streaming for the ePIC detector at the EIC

The ePIC collaboration adopted the JANA2 framework to manage its reconstruction algorithms. This framework has since evolved substantially in response to ePIC’s needs. There have been three main design drivers: integrating cleanly with the Podio-based data models and other layers of the key4hep stack, enabling external configuration of existing components, and supporting timeframe splitting for streaming readout. The result is a unified component model featuring a new declarative interface for specifying inputs, outputs, parameters, services, and resources. This interface enables the user to instantiate, configure, and wire components via an external file. One critical new addition to the component model is a hierarchical decomposition of data boundaries into levels such as Run, Timeframe, PhysicsEvent, and Subevent. Two new component abstractions, Folder and Unfolder, are introduced in order to traverse this hierarchy, e.g. by splitting or merging. The pre-existing components can now operate at different event levels, and JANA2 will automatically construct the corresponding parallel processing topology. This means that a user may write an algorithm once, and configure it at runtime to operate on timeframes or on physics events. Overall, these changes mean that the user requires less knowledge about the framework internals, obtains greater flexibility with configuration, and gains the ability to reuse the existing abstractions in new streaming contexts.

Brei, Nathan [Thomas Jefferson National Accelerato↗

DOE OSTI2021

An efficient numerical model for predicting residual stress and strain in parts manufactured by laser powder bed fusion

Abstract Computational modeling of additively manufactured structures plays an increasingly important role in product design and optimization. For laser powder bed fusion processes, the accurate modeling of stress and distortion requires large amount of computational cost due to very localized heat input and evolving complex geometries. The current study takes advantage of a graphics processing unit accelerated explicit finite element analysis code and approximated heat conduction analysis to predict the macroscopic thermo-mechanical behavior in laser selective melting. Adjacent layers and tracks were lumped to reduce the number of time steps and elements in the finite element model. The effects of track and layer grouping on prediction accuracy and solution efficiency are investigated to provide a guidance for a cost-effective simulation. Thin-wall builds from Inconel alloy 625 (IN625) powders were simulated by applying the developed modeling approach to get the detailed residual stress and distortion at a computational speed 50 times higher than conventional approach. Under repeated heating and cooling cycles, a high tensile stress was produced near surfaces of a build due to a larger shrinkage on surface than that in central area. It is also shown that horizontal stresses concentrate near the root and top layers of the IN625 build. The predicted residual elastic strain distribution was validated by the experimental measurement using x-ray synchrotron diffraction.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Direct selective laser sintering of hexagonal barium titanate ceramics

Abstract A direct selective laser sintering (SLS) process was combined with a laser preheating procedure to decrease the temperature gradient and thermal stress, which was demonstrated as a promising approach for additive manufacturing of BaTiO 3 ceramics. The phase compositions in BaTiO 3 ceramics fabricated by SLS were investigated by X‐ray and neutron diffractions. The surface morphologies and cross‐section microstructures were characterized by scanning electron microscopy (SEM) and transmission electron microscopy (TEM). A dense hexagonal h‐BaTiO 3 layer was formed on the surface and extended to a depth of 500 μm, with a relative density higher than 97% and absence of pores or microcracks. SLS resulted in the formation of the high‐temperature phase, h‐BaTiO 3 , which was retained at room temperature possibly due to the high cooling rate. The grain boundaries of SLSed h‐BaTiO 3 ceramics consist of a Ti‐rich secondary phase. Compared with that of the pressureless sintered t‐BaTiO 3 ceramics, the Vickers hardness of SLSed h‐BaTiO 3 is 70% higher.

Zhang, Xiang↗

DOE OSTI2023

A Vertically Resolved Analysis of Radiative Feedbacks on Moist Static Energy Variance in Tropical Cyclones

Abstract A vertically resolved moist static energy (MSE) variance budget framework is used to diagnose processes associated with the development of tropical cyclones (TCs) in a general circulation model (GCM) under realistic boundary conditions. Previous studies have shown that interactions between radiation and MSE promote TC development. Here, we examine the vertical contributions of radiation and its interactions with MSE by performing several mechanism-denial experiments in which synoptic-scale radiative interactions are suppressed either in the boundary layer or in the free troposphere. Partly suppressing radiative interactions results in a reduction in global TC frequency. However, the magnitude of reduction and structure of the feedback depend on the intensity and structure of the TCs in these mechanism-denial experiments, indicating that both the magnitude and the vertical location of radiative interactions can impact global TC frequency. Using instantaneous 6-hourly outputs, an explicit computation reveals distinct spatial patterns of the advection term: the vertical component is positive in the mid- to upper troposphere, which reflects an upward transport of MSE by deep convection, whereas the horizontal component is positive in the boundary layer. These results illustrate the impact of the vertical distribution of radiative interactions and vertically varied contribution of the advection term in the development of TCs.

Meteorology & Atmospheric Sciences↗

DOE OSTI2020

Potentially adaptive SARS-CoV-2 mutations discovered with novel spatiotemporal and explainable AI models

Abstract Background A mechanistic understanding of the spread of SARS-CoV-2 and diligent tracking of ongoing mutagenesis are of key importance to plan robust strategies for confining its transmission. Large numbers of available sequences and their dates of transmission provide an unprecedented opportunity to analyze evolutionary adaptation in novel ways. Addition of high-resolution structural information can reveal the functional basis of these processes at the molecular level. Integrated systems biology-directed analyses of these data layers afford valuable insights to build a global understanding of the COVID-19 pandemic. Results Here we identify globally distributed haplotypes from 15,789 SARS-CoV-2 genomes and model their success based on their duration, dispersal, and frequency in the host population. Our models identify mutations that are likely compensatory adaptive changes that allowed for rapid expansion of the virus. Functional predictions from structural analyses indicate that, contrary to previous reports, the Asp 614 Gly mutation in the spike glycoprotein (S) likely reduced transmission and the subsequent Pro 323 Leu mutation in the RNA-dependent RNA polymerase led to the precipitous spread of the virus. Our model also suggests that two mutations in the nsp13 helicase allowed for the adaptation of the virus to the Pacific Northwest of the USA. Finally, our explainable artificial intelligence algorithm identified a mutational hotspot in the sequence of S that also displays a signature of positive selection and may have implications for tissue or cell-specific expression of the virus. Conclusions These results provide valuable insights for the development of drugs and surveillance strategies to combat the current and future pandemics.

59 BASIC BIOLOGICAL SCIENCES↗