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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 73 records · Page 4
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

A Vision for Coupling Operation of US Fusion Facilities with HPC Systems and the Implications for Workflows and Data Management

The operation of large US Department of Energy (DOE) research facilities, like the DIII-D National Fusion Facility, results in the collection of complex multi-dimensional scientific datasets, both experimental and model-generated. In the future, it is envisioned that integrated data analysis coupled with large-scale high performance computing (HPC) simulations will be used to improve experimental planning and operation. Practically, massive data sets from these simulations provide the physics basis for generation of both reduced semi-analytic and machine-learning-based models. Storage of both HPC simulation datasets (generated from US DOE leadership computing facilities) and experimental datasets presents significant challenges. In this paper, we present a vision for a DOE-wide data management workflow that integrates US DOE fusion facilities with leadership computing facilities. Data persistence and long-term availability beyond the length of allocated projects is essential, particularly for verification and recalibration of artificial intelligence and machine learning (AI/ML) models. Because these data sets are often generated and shared among hundreds of users across multiple leadership computing facility centers, they would benefit from cross-platform accessibility, persistent identifiers (e.g. DOI, or digital object identifier), and provenance tracking. Here, the ability to handle different data access patterns suggests that a combination of low cost, high latency (e.g. for storing ML training sets) and high cost, low latency systems (e.g. for real-time, integrated machine control feedback) may be needed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Gas Production from Hot Water Circulation through Hydraulic Fractures in Methane Hydrate-Bearing Sediments: THC-Coupled Simulation of Production Mechanisms

Methane hydrates, widely found in permafrost and deep marine sediments, have great potential as a future energy 6 source. Conventional production schemes perform poorly for challenging hydrate reservoirs with low permeability. We propose an 7 efficient production scheme by combining hydraulic fracturing from horizontal wells and hot water circulation through fractures. A 8 fully coupled thermo-hydro-chemical (THC) model is developed to simulate the key physical processes during gas production from 9 a hydrate reservoir representative of typical geological settings in Shenhu, South China Sea. We found that the gas production 10 process has two distinct stages divided by thermal breakthrough: a relatively short prebreakthrough stage and a postbreakthrough 11 stage yielding stable gas production. Heat advection along and near the hydraulic fracture dominates the prebreakthrough stage, 12 whereas conduction-driven thermal recovery in the volume around fractures dominates the postbreakthrough stage. We identified 13 that the steady-state injection temperature has a strong effect on the performance of the proposed scheme while the fluid mass 14 circulation rate has a moderate impact beyond a threshold. The proposed scheme proves to be efficient and robust over a range of 15 reservoir conditions with respect to initial hydrate saturation and intrinsic permeability, including their spatial heterogeneities, 16 thereby offering a promising solution for challenging reservoir conditions.

gas hydrate, fracture flow, gas production, numeri↗
DOE OSTI2020

Experimental Insights into the Coupling of Methane Combustion and Steam Reforming in a Catalytic Plate Reactor in Transient Mode

The microstructured reactor concept is very promising technology to develop a compact reformer for distributed hydrogen generation. In this work, a catalytic plate reactor (CPR) is developed and investigated for the coupling of methane combustion (MC) and methane steam reforming (MSR) over Pt/Al 2 O 3 -coated microchannels in cocurrent and counter-current modes in transient experiments during start-up. A three-dimensional (3D) computational fluid dynamics (CFD) simulation shows uniform velocity and pressure distribution profiles in microchannels. For a channel velocity from 5.1 to 57.3 m/s in the combustor, the oxidation of methane is complete and self-sustainable without explosion, blow-off, or extinction; nevertheless, flashbacks are observed in counter-current mode. In the reformer, the maximum methane conversion is 84.9% in cocurrent mode, slightly higher than that of 80.2% in counter-current mode at a residence time of 33 ms, but at the cost of three times higher energy input in the combustor operating at ~1000 °C. Nitric oxide (NO) is not identified in combustion products, but nitrous oxide (N 2 O) is a function of coupling mode and forms significantly in cocurrent mode. Furthermore, this research would be helpful to establish the start-up strategy and environmental impact of compact reformers on a small scale.

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

Quantum Simulations of Vibrational Strong Coupling via Path Integrals

A quantum simulation of vibrational strong coupling (VSC) in the collective regime via thermostated ring-polymer molecular dynamics (TRPMD) is reported. For a collection of liquid-phase water molecules resonantly coupled to a single lossless cavity mode, the simulation shows that as compared with a fully classical calculation, the inclusion of nuclear and photonic quantum effects does not lead to a change in the Rabi splitting but does broaden polaritonic line widths roughly by a factor of 2. Moreover, under thermal equilibrium, both quantum and classical simulations predict that the static dielectric constant of liquid water is largely unchanged inside vs outside the cavity. Furthermore, this result disagrees with a recent experiment demonstrating that the static dielectric constant of liquid water can be resonantly enhanced under VSC, suggesting either limitations of our approach or perhaps other experimental factors that have not yet been explored.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Photoelectrochemical Proton-Coupled Electron Transfer of TiO 2 Thin Films on Silicon

TiO 2 thin films are often used as protective layers on semiconductors for applications in photovoltaics, molecule–semiconductor hybrid photoelectrodes, and more. Experiments reported here show that TiO 2 thin films on silicon are electrochemically and photoelectrochemically reduced in buffered acetonitrile at potentials relevant to photoelectrocatalysis of CO 2 reduction, N 2 reduction, and H 2 evolution. On both n-type Si and irradiated p-type Si, TiO 2 reduction is proton-coupled with a 1e – :1H + stoichiometry, as demonstrated by the Nernstian dependence of the Ti 4+/3+ E 1/2 on the buffer pK a . Experiments were conducted with and without illumination, and a photovoltage of ∼0.6 V was observed across 20 orders of magnitude in proton activity. The 4 nm films are almost stoichiometrically reduced under mild conditions. The reduced films catalytically transfer protons and electrons to hydrogen atom acceptors, based on cyclic voltammogram, bulk electrolysis, and other mechanistic evidence. TiO 2 /Si thus has the potential to photoelectrochemically generate high-energy H atom carriers. Characterization of the TiO 2 films after reduction reveals restructuring with the formation of islands, rendering TiO 2 films as a potentially poor choice as protecting films or catalyst supports under reducing and protic conditions. Altogether, this work demonstrates that atomic layer deposition TiO 2 films on silicon photoelectrodes undergo both chemical and morphological changes upon application of potentials only modestly negative of RHE in these media. While the results should serve as a cautionary tale for researchers aiming to immobilize molecular monolayers on “protective” metal oxides, the robust proton-coupled electron transfer reactivity of the films introduces opportunities for the photoelectrochemical generation of reactive charge-carrying mediators.

Electrodes↗
DOE OSTI2020

Determinants for proton location and electron coupled proton transfer in hydrogen bonded pentafluorophenol-anion clusters

This work aims to reveal the determinant factors for proton locations and electron coupled proton transfer (ECPT) in biologically relevant hydrogen bonded systems. Pentafluorophenol-anion clusters [C6F5O-•H+•A-]- are chosen to model active sites of biological functions, with the anion A- being systematically varied to ensure the proton affinities (PAs) of the anions well cover the referenced PA of C6F5O- from being appreciably smaller, similar, and to significantly larger. Negative ion photoelectron spectroscopy of these clusters provides spectroscopic evidence showing that proton location in the anionic state is largely following the PA prediction, while ECPT is observed only for the clusters with the anion possessing the electron binding energy (EBE) significantly larger than that of the referenced C6F5O-. Theoretical calculations suggest these clusters are stabilized by forming single strong hydrogen bond between donor and acceptor, and the associated charge and MO analyses fully support the experimental observations. The current holistic cluster model study indicates that PA is the right determinant that can be used to predict the proton location and describe hydrogen bonding structures, while both PA and EBE of anionic groups play important roles in facilitating ECPT process. This work was supported by U.S. Department of Energy (DOE), Office of Basic Energy Sciences, Division of Chemical Science, Geosciences, and Biosciences (X.-B.W.), and performed using EMSL, a national scientific user facility sponsored by DOE’s Office of Biological and Environmental Research and located at Pacific Northwest National Laboratory, which is operated by Battelle Memorial Institute for the DOE. Part of this work was supported by the National Natural Science Foundation of China (No-11604046 for JZ; No. 11727810 for ZRS), as well as “Chenguang Program” by Shanghai Education Development Foundation, Shanghai Municipal Education Commission (No. 16CG38) and Natural Science Foundation of Shanghai (No. 16ZR1448100) (JZ).

Zhang, Jian↗
DOE OSTI2021

Consistent coupling algorithms for coupled core-edge simulations of plasma turbulence

Two schemes for coupling gyrokinetic simulations of microturbulence in tokamaks are proposed. The first scheme is based on an additive Schwarz domain decomposition. In this work, we show that, because the goal of turbulence is long-time averages of the dynamics rather than temporal accuracy, the iteration to self-consistency across domains, which is typically required by Schwarz schemes, can be avoided, thereby accelerating the computation. Second, we propose a coupling scheme that relies entirely on the addition of source terms, leaving the boundary conditions arbitrary. The practical motivations for such a scheme are discussed, and forms of the source terms that ensure consistency and stability are derived. The schemes are tested on a nonlinear, one-dimensional model problem, and the first scheme is further tested on the Hasegawa–Wakatani model.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

First-principles studies of the unconventional spin-phonon coupling mediated by spin-orbit coupling in pyrochlore Cd 2 Os 2 O 7

Here, we perform systematic first-principles calculations to investigate the spin-phonon coupling (SPC) mediated by spin-orbit coupling in pyrochlore Cd 2 Os 2 O 7 which has the peculiar all-in-all-out noncollinear magnetic ground state. A large SPC coefficient up to 34 cm –1 is found, showing the potential of using this material in thermal spin devices.We further split the SPC coefficients to contributions from symmetric exchange interaction, Dzyaloshinskii-Moriya interaction (DMI), and the single ion anisotropy. Unlike what was assumed in previous studies, the DMI contributions are rather important for most modes. These results provide insights for the understanding of the SPC in 5d transition metal oxides and useful guidance for the search of excellent spin caloritronic materials.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2024

40 Ca transverse response function from coupled-cluster theory

Here, we present calculations of the 40 Ca transverse response function obtained from coupled-cluster theory used in conjunction with the Lorentz integral transform method. We employ nuclear forces derived at next-to-next-to leading order in chiral effective field theory with and without Δ degrees of freedom. We first benchmark this approach on the 4 He nucleus and compare both the transverse sum rule and the response function to earlier calculations based on different methods. As expected from the power counting of the chiral expansion of electromagnetic currents and from previous studies, our results retaining only one-body term underestimate the experimental data for 4 He by about 20%. However, when the method is applied to 40 Ca at the same order of the expansion, response functions do not lack strength and agree well with the world electron scattering data. We discuss various sources of theoretical uncertainties and comment on the comparison of our results with the available experiments.

39 ≤ A ≤ 58↗
DOE OSTI2021

Describing the Mechanism of Instability Suppression Using a Central Pilot Flame With Coupled Experiments and Simulations

Pilot flames are commonly used to extend combustor operability limits and suppress combustion oscillations in low-emissions gas turbines. Combustion oscillations, a coupling between heat release rate oscillations and combustor acoustics, can arise at the operability limits of low-emissions combustors where the flame is more susceptible to perturbations. While the use of pilot flames is common in land-based gas turbine combustors, the mechanism by which they suppress instability is still unclear. In this study, we consider the impact of a central jet pilot on the stability of a swirl-stabilized flame in a variable-length, single-nozzle combustor. Previously, the pilot flame was found to suppress the instability for a range of equivalence ratios and combustor lengths. We hypothesize that combustion oscillation suppression by the pilot occurs because the pilot provides hot gases to the vortex breakdown region of the flow that recirculate and improve the static, and hence dynamic, stability of the main flame. This hypothesis is based on a series of experimental results that show that pilot efficacy is a strong function of pilot equivalence ratio but not pilot flow rate, which would indicate that the temperature of the pilot products as well as the combustion intensity of the pilot flame play more of a role in oscillation stabilization than the length of the pilot flame relative to the main flame. Further, the pilot-flame efficacy increases with pilot-flame equivalence ratio until it matches the main-flame equivalence ratio; at pilot equivalence ratios greater than the main equivalence ratio, the pilot-flame efficacy does not change significantly with pilot equivalence ratio. To understand these results, we use large-eddy simulation (LES) to provide a detailed analysis of the flow in the region of the pilot flame and the transport of radical species in the region between the main flame and pilot flame. Furthermore, the simulation, using a flamelet/progress variable-based chemistry tabulation approach and standard eddy viscosity/diffusivity turbulence closure models, provides detailed information that is inaccessible through experimental measurements.

42 ENGINEERING↗
DOE OSTI2020

Intermolecular vibrational energy transfer enabled by microcavity strong light–matter coupling

Selective vibrational energy transfer between molecules in the liquid phase, a difficult process hampered by weak intermolecular forces, is achieved through polaritons formed by strong coupling between cavity photon modes and donor and acceptor molecules. Using pump-probe and two-dimensional infrared spectroscopy, we found that the excitation of the upper polariton, which is composed mostly of donors, can efficiently relax to the acceptors within ~5 picoseconds. The energy-transfer efficiency can be further enhanced by increasing the cavity lifetime, suggesting that the energy transfer is a polaritonic process. This vibrational energy-transfer pathway opens doors for applications in remote chemistry, sensing mechanisms, and vibrational polariton condensation.

Science & Technology - Other Topics↗
DOE OSTI2021

Tandem In 2 O 3 -Pt/Al 2 O 3 catalyst for coupling of propane dehydrogenation to selective H 2 combustion

Tandem catalysis couples multiple reactions and promises to improve chemical processing, but precise spatiotemporal control over reactive intermediates remains elusive. We used atomic layer deposition to grow In 2 O 3 over Pt/Al 2 O 3 , and this nanostructure kinetically couples the domains through surface hydrogen atom transfer, resulting in propane dehydrogenation (PDH) to propylene by platinum, then selective hydrogen combustion by In 2 O 3 , without excessive hydrocarbon combustion. Other nanostructures, including platinum on In 2 O 3 or platinum mixed with In 2 O 3 , favor propane combustion because they cannot organize the reactions sequentially. The net effect is rapid and stable oxidative dehydrogenation of propane at high per-pass yields exceeding the PDH equilibrium. Tandem catalysis using this nanoscale overcoating geometry is validated as an opportunity for highly selective catalytic performance in a grand challenge reaction.

Yan, Huan↗
DOE OSTI2025

Disentangling atmospheric, hydrological, and coupling uncertainties in compound flood modeling within a coupled Earth system model

Compound riverine and coastal flooding is usually driven by complex interactions among meteorological, hydrological, and ocean extremes. However, existing efforts to model this phenomenon often do not integrate hydrological processes across atmosphere–land–river–ocean systems, leading to substantial uncertainties that have not been fully examined. To bridge this gap, we leverage the new capabilities of the Energy Exascale Earth System Model (E3SM) that enable a multi-component framework that integrates coastally refined atmospheric, terrestrial, and oceanic components. We evaluate compound uncertainties arising from two-way land–river–ocean coupling in E3SM and track the cascading meteorological and hydrological uncertainties through ensemble simulations over the Delaware River basin and estuary during Hurricane Irene (2011). Our findings highlight the importance of two-way river–ocean coupling to compound flood modeling and demonstrate E3SM's capability in capturing compound flood extent near the coast, with a hit rate over 0.75. Our study shows the growing uncertainties that transition from atmospheric forcings to flood distribution and severity. Furthermore, an analysis based on artificial neural networks is used to assess the roles of hydrological drivers, such as infiltration and soil moisture, in the generation of compound flooding. The response of compound floods to tropical cyclones (TCs) is found to be susceptible to these often overlooked drivers. For instance, the flooded area could increase more than 2-fold (∼2.4) if Hurricane Irene were preceded by an extreme antecedent soil moisture condition (AMC). The results not only support the use of a multi-component framework for interactive flooding processes, but also underscore the necessity of broader definitions of compound flooding that encompass the simultaneous occurrence of intense precipitation, storm surge, and high AMC during TCs.

Feng, Dongyu [Pacific Northwest National Laborator↗
DOE OSTI2026

Methyl Viologen Lead Iodide for Photocatalytic Reductive Coupling of Aromatic Carbonyls via Proton-Coupled Electron Transfer

Organic–inorganic metal halides (OIMHs) have emerged as promising photocatalysts for organic transformations due to their excellent optoelectronic properties. However, their instability, particularly under protic conditions, has limited their broader applications. Here, we report that a facilely prepared methyl viologen lead iodide (MVPb 2 I 6 ) powder can efficiently catalyze the visible-light-driven reductive coupling of aromatic aldehydes and ketones in protic solvents. Remarkably, MVPb 2 I 6 retains its structural integrity after photoreduction, highlighting its robustness. These results suggest that incorporating quaternary pyridinium cations into the OIMHs can enhance their stability and expand their applicability in photocatalytic organic synthesis.

organic-inorganic hybrid composites↗
DOE OSTI2021

Verification and Validation Tests of Gamma Library of MC2-3 for Coupled Neutron and Gamma Heating Calculation

For the accurate assessment of the heat generation rate in fast reactors, the gamma library of MC2 -3 and the MC2 -3 + GAMSOR procedure employing the coupled neutron and gamma heating calculation has been thoroughly verified against Monte Carlo results and validated using the ZPPR-15D gamma dose measurement data. NJOY outputs are post-processed in a consistent way with the NJOY procedure to avoid any missing data or double counting of data. Prompt heating for 379 out of 391 isotopes in the gamma library was verified against MCNP6.2 to within 1% relative error in total heating for most isotopes. For both a simple one-dimensional slab problem representing a sodium cooled fast reactor and the Experimental Breeder Reactor II (EBR-II) benchmark problem, the root-mean-square values of assembly power error were less than 0.5% for fuel assemblies, ~1% in blankets and ~1 to ~3% in reflectors compared to MCNP6.2 results. The most plausible cause for the 3% error in a reflector assembly is believed to be the error in the multigroup neutron cross sections for the reflector assembly. For validation, gamma doses measured with thermoluminiscent dosimeters (TLDs) in the ZPPR-15D experiment were calculated using GAMSOR. Due to the uncertainty in the TLD measurement with regards to the energy deposition of photons and neutrons, the validation data leads to a 12.7% uncertainty on the experimental measurement. With this uncertainty bound, the calculated doses all fell within one standard deviation of the measured value. Combined with the accurate calculation of reaction rate distributions and neutron spectrum measurements, these results indicate good agreement for the neutron and gamma heating calculations that were performed.

coupled neutron and gamma heating↗
DOE OSTI2022

Asymmetrical C–C Coupling for Electroreduction of CO on Bimetallic Cu–Pd Catalysts

Electroreduction of carbon monoxide (CO) possesses great potential for achieving the renewable synthesis of hydrocarbon chemicals from CO 2 . We report here selective reduction of CO to acetate using Cu–Pd bimetallic electrocatalysts. High activity and selectivity are demonstrated for CO-to-acetate conversion with >200 mA/cm 2 in geometric current density and >65% in Faradaic efficiency (FE). An asymmetrical C–C coupling mechanism is proposed to explain the composition-dependent catalytic performance and high selectivity toward acetate. This mechanism is supported by the computationally predicted shift of the *CO adsorption from the top-site configuration on Cu (or Cu-rich) surfaces to the bridge sites of Cu–Pd bimetallic surfaces, which is also associated with the reduction of the CO hydrogenation barrier. Further kinetic analysis of the reaction order with respect to CO and Tafel slope supports a reaction pathway with *CO–*CHO recombination following a CO hydrogenation step, which could account for the electroreduction of CO to acetate on the Cu–Pd bimetallic catalysts. Furthermore, our work highlights how heteroatomic alloy surfaces can be tailored to enable distinct reaction pathways and achieve advanced catalytic performance beyond monometallic catalysts.

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

Reorganization Energies for Interfacial Proton-Coupled Electron Transfer to a Water Oxidation Catalyst

The reorganization energy (λ) for interfacial electron transfer (ET) and proton-coupled electron transfer (PCET) from a conductive metal oxide (In 2 O 3 :Sn, ITO) to a surface-bound water oxidation catalyst were extracted from kinetic data measured as a function of the thermodynamic driving force. Visible light excitation resulted in rapid excited-state injection (k inj > 10 8 s -1 ) to the ITO, which photo-initiated the two interfacial reactions of interest. The rate constants for both reactions increased with the driving force, −ΔG°, to a saturating limit, k max , with rate constants consistently larger for ET than for PCET. Marcus-Gerischer analysis of the kinetic data provided the reorganization energy for interfacial PCET (0.90 ± 0.02 eV) and ET (0.40 ± 0.02 eV), respectively. The magnitude of k max for PCET was found to decrease with pH, behavior that was absent for ET. Both the decrease in k max and the larger reorganization energy for an unwanted competing PCET reaction from the ITO to the oxidized catalyst showcases a significant kinetic advantage for driving solar water oxidation at high pH. Computational analysis revealed a larger inner-sphere reorganization energy contribution for PCET than for ET arising from a more significant change in the Ru–O bond length for PCET. Extending Marcus-Gerischer theory to PCET by including the excited electron-proton vibronic states and the proton donor-acceptor motion provided an apparent reorganization energy of 1.01 eV. Furthermore, this study demonstrates that the Marcus-Gerischer theory initially developed for ET can be reliably extended to PCET for quantifying and interpreting reorganization energies observed experimentally.

Catalysts Kinetic parameters↗