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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 883 records · Page 49
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

An all optical approach for comprehensive in-operando analysis of radiative and nonradiative recombination processes in GaAs double heterostructures

We demonstrate an all optical approach that can surprisingly offer the possibility of yielding much more information than one would expect, pertinent to the carrier recombination dynamics via both radiative and nonradiative processes when only one dominant deep defect level is present in a semiconductor material. By applying a band-defect state coupling model that explicitly treats the inter-band radiative recombination and Shockley–Read–Hall (SRH) recombination via the deep defect states on an equal footing for any defect center occupation fraction, and analyzing photoluminescence (PL) as a function of excitation density over a wide range of the excitation density (e.g., 5–6 orders in magnitude), in conjunction with Raman measurements of the LO-phonon plasmon (LOPP) coupled mode, nearly all of the key parameters relevant to the recombination processes can be obtained. They include internal quantum efficiency (IQE), minority and majority carrier density, inter-band radiative recombination rate (W r ), minority carrier nonradiative recombination rate (W nr ), defect center occupation fraction (f), defect center density (N t ), and minority and majority carrier capture cross-sections (σ t and σ tM ). While some of this information is thought to be obtainable optically, such as IQE and the W r /W nr ratio, most of the other parameters are generally considered to be attainable only through electrical techniques, such as current-voltage (I-V) characteristics and deep level transient spectroscopy (DLTS). Following a procedure developed herein, this approach has been successfully applied to three GaAs double-heterostructures that exhibit two distinctly different nonradiative recombination characteristics. The method greatly enhances the usefulness of the simple PL technique to an unprecedented level, facilitating comprehensive material and device characterization without the need for any device processing.

14 SOLAR ENERGY↗
DOE OSTI2025

Enhanced Feedstock Characterization and Modeling to Facilitate Optimal Preprocessing and Deconstruction of Corn Stover (Final Report)

This project addresses the challenge of processing corn stover by fractionating this biomass feedstock to both streamline processing and generate new potential co-products. Additionally, the project developed new field-deployable analytical tools that can be coupled with empirical models that were used to predict feedstock properties and processing performance. The overall scope of this project was: (1) identify conditions for optimal corn stover fractionation using a two- stage physical fractionation, (2) assess how physical fractionation impacts properties, partitioning of biomass, and response to processing, (3) further adapt, develop, and validate several advanced characterization tools for assessing biomass properties that can be linked to processing behavior, and (4) develop and validate predictive models based on measurements that can be performed “in the field” or “at the biorefinery gate” to predict feedstock processing behavior (preprocessing and deconstruction). The first objective employed pre-separation processing (size reduction) which was next subjected to enhanced separations to yield fractions enriched or depleted in select compositional components or properties. For the second objective, fractions were screened for their response to post-separation processing (pretreatment and enzymatic hydrolysis). Detailed characterization profiles were developed and dynamic image analysis to assess distribution of particle size and morphology. For the final objective, we utilized these tools to develop empirical models to assess the relative abundance of tissue type in order to assess fractionation efficacy and to predict fraction performance during pretreatment and enzymatic hydrolysis.

09 BIOMASS FUELS↗
DOE OSTI2023

Representation of atmosphere-induced heterogeneity in land–atmosphere interactions in E3SM–MMFv2

In the Energy Exascale Earth System Model (E3SM) Multi-scale Modeling Framework (MMF), where parameterizations of convection and turbulence are replaced by a 2-D cloud-resolving model (CRM), there are multiple options to represent land–atmosphere interactions. Here, we propose three different coupling strategies, namely the (1) coupling of a single land surface model to the global grid (MMF), (2) coupling a single land copy directly to the embedded CRM (SFLX2CRM), and (3) coupling a single copy of land model to each column of the CRM grid (MAML). In the MAML (Multi-Atmosphere Multi-Land) framework, a land model is coupled to CRM at the CRM-grid scale by coupling an individual copy of a land model to each CRM grid. Therefore, we can represent intra-CRM heterogeneity in the land–atmosphere interaction processes. There are 5-year global simulations run using these three coupling strategies, and we find some regional differences but overall small changes with respect to whether a land model is coupled to CRM or a global atmosphere. In MAML, the spatial heterogeneity within CRM induces stronger turbulence, which leads to the changes in soil moisture, surface heat fluxes, and precipitation. However, the differences in the MAML from the other two cases are rather weak, suggesting that the impact of using MAML does not justify the increase in cost.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2022

Molecular Polaritonics: Chemical Dynamics Under Strong Light–Matter Coupling

Chemical manifestations of strong light–matter coupling have recently been a subject of intense experimental and theoretical studies. Here we review the present status of this field. Section 1 is an introduction to molecular polaritonics and to collective response aspects of light–matter interactions. Section 2 provides an overview of the key experimental observations of these effects, while Section 3 describes our current theoretical understanding of the effect of strong light–matter coupling on chemical dynamics. A brief outline of applications to energy conversion processes is given in Section 4. Pending technical issues in the construction of theoretical approaches are briefly described in Section 5. Finally, the summary in Section 6 outlines the paths ahead in this exciting endeavor.

Chemistry↗
DOE OSTI2023

Impact of titanium content on the thermo-mechanical and oxidation response of TiAlTa

This study aimed to analyze how the addition of titanium (Ti) to TiAlTa alloys affects their mechanical properties (Young’s modulus and hardness) and oxidation behavior. Alloys with three different Ti additions and equi-atomic Al and Ta were fabricated with nominal compositions of 33Ti-33Al-33Ta at%, 50Ti-25Al-25Ta at%, and 70Ti-15Al-15Ta at%. Phase identification of as-processed and compositionally homogenized alloys was conducted by coupling various electron microscopy, diffraction, and chemical analysis techniques. Composition and structures were modeled using CALPHAD-based phase predictions and compared with experimental results. Each of the alloys exhibited a unique set of microstructures with distinctly different ordered precipitates, dependent on cooling rate and chemical composition. Subsequently, nanoindentation tests were performed at temperatures of 25°C, 250°C, 500°C, and 750°C. Oxidation studies were conducted under static air at 750°C for up to 200 h. 33Ti-33Al-33Ta at% and 70Ti-15Al-15Ta at% alloys showed higher hardness and modulus than 50Ti-25Al-25Ta at% at room temperature. The 50Ti-25Al-25Ta at% alloy exhibited higher hardness and modulus values but lower oxidation resistance at 750°C when compared with the other specimens. The X-ray photoelectron spectroscopy experiments were conducted to further analyze the oxides present in the samples. Despite each sample displaying combinations of mixed oxide layers, TiO 2 was the preferred oxide forming in the 50Ti-25Al-25Ta composition, while the other samples preferred to form Al 2 O 3 . In conclusion, the findings from this systematic exploration of phase evolution in the TiAlTa alloy space provide insights for optimized material chemistries, processing, and properties.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Computationally efficient subglacial drainage modelling using Gaussian process emulators: GlaDS-GP v1.0

Subglacial drainage models represent water flow at the ice–bed interface through coupled distributed and channelized systems to determine water pressure, discharge, and drainage system geometry. While they are used to understand processes such as the relationship between surface melt and ice flow, the number of uncertain model parameters and the computational cost of running models makes it difficult to adequately explore the high-dimensional parameter space and evaluate uncertainty in model predictions. Here, we develop Gaussian process (GP) emulators that make fast predictions with associated uncertainty of subglacial drainage model outputs. Using a truncated principal component (PC) basis representation, we construct a GP emulator for diurnally averaged subglacial water pressure. We also explore emulation of scalar variables describing drainage efficiency and configuration. We train the emulators using ensembles of up to 512 simulations varying eight parameters of the Glacier Drainage System (GlaDS) model on a synthetic domain intended to represent an ice-sheet margin. The emulators make predictions ∼ 1000 times faster than GlaDS simulations, with errors <3 % for the water pressure field and ∼ 5 %–9 % for drainage efficiency and configuration. We apply the emulators to explore the eight-dimensional parameter space by computing variance-based parameter sensitivity indices, finding that three parameters (ice flow coefficient, bed bump aspect ratio, and the subglacial cavity system conductivity) explain 90 % of the variance in modelled water pressure in response to parameter changes. The GP emulator approach described here is well suited to integrating observational data with models to make calibrated, credible predictions of subglacial drainage.

58 GEOSCIENCES↗
DOE OSTI2026

Neural-Network Inverse Design of SRF Cavities and Transmons for Bosonic Quantum Computation

Three-dimensional superconducting radio-frequency (SRF) cavities provide exceptionally long-lived electromagnetic modes and, when coupled to nonlinear elements such as transmon qubits, become promising architectures for bosonic quantum information processing. The inverse design of such systems, i.e., recovering device geometries that produce specified electromagnetic and coupling targets, is generally a one-to-many problem. The qubit-cavity coupling strength depends sensitively on both the transmon geometry and its position within the cavity's electromagnetic field. As these systems scale up and their design parameter spaces grow, the cost of conventional iterative simulation becomes prohibitive. We present two deep neural network (DNN) approaches that address this inverse-design problem at complementary levels of the design stack. The first proposes SRF cavity geometries that produce target cavity observables. The second proposes transmon qubit designs that produce target qubit-cavity parameters - the coupling rate, qubit frequency, and anharmonicity $(g, ν_q, α)$. The recovered candidate designs match the targets to within ~5% (cavity) and ~2% (transmon), confirmed by end-to-end re-simulation. Both approaches map desired device behavior directly to candidate designs, a fast alternative to the iterative simulation studies usually required.

Yaker, Joseph [Fermilab; Northwestern U.]↗
DOE OSTI2026

Ultrafast Proton-Coupled Electron Transfer Reactions at Unit Quantum Yield

Proton-coupled electron transfer (PCET) reactions mediate essential biological energy-conversion processes, yet dynamical experiments that distinguish concerted electron/proton motion from sequential electron-transfer/proton-transfer pathways are unprecedented on ultrafast time scales. Here we report a tightly coupled donor–spacer–acceptor assembly, NDI-Sp-PhOH/BI, that enables direct interrogation of light-triggered and ultrafast PCET dynamics. Photoexcitation of the naphthalene diimide chromophore drives charge separation forming NDI radical anion and benzimidazolium phenoxy radical (PhO●/BIH+) products with a 440 fs time constant, followed by thermal charge recombination on a 5 ps time scale. Transient visible/near-infrared and mid-infrared spectroscopies independently track electron and proton motion and reveal coincident formation and decay of the charge-separated PCET products, excluding detectable phenol radical cation or phenoxide intermediates expected for sequential electron transfer-proton transfer (ET-PT) pathways. Surface-hopping quasiclassical trajectory simulations demonstrate rapid proton relocation coupled to evolution from locally excited to charge-transfer states, congruent with a concerted mechanism. These combined spectroscopic and computational results establish NDI-Sp-PhOH/BI as an archetype for ultrafast, concerted PCET occurring with unit quantum yield; further, because this platform provides distinct electronic and vibrational spectroscopic handles in its ground, electronically excited, and charge-separated states, it provides new opportunities to characterize mechanistic crossover in biomimetic PCET systems.

10 SYNTHETIC FUELS↗
DOE OSTI2026

Mode Multiplexing for Scalable Cavity-Enhanced Operations in Neutral-Atom Arrays

Neutral-atom arrays provide a versatile platform for quantum information processing. However, in large-scale arrays, efficient photon collection remains a bottleneck for key tasks such as fast, nondestructive qubit readout and remote entanglement distribution. We propose a cavity-based approach that enables fast, parallel operations over many atoms using multiple modes of a single optical cavity. By selectively shifting the relevant atomic transitions, each atom can be coupled to a distinct cavity mode, allowing independent simultaneous processing. We present practical system designs that support cavity-mode multiplexing with up to 50 modes, enabling rapid mid-circuit syndrome extraction and significantly enhancing entanglement distribution rates between remote atom arrays. This approach offers a scalable solution to core challenges in neutral-atom arrays, advancing the development of practical quantum technologies.

Aqua, Ziv [Massachusetts Institute of Technology (↗
DOE OSTI2022

Mechanistic pathways and role of oxygen in oxidative coupling of methane derived from transient kinetic studies

Oxidative coupling of methane (OCM) is a promising industrial process to upgrade natural gas to high value chemicals. In this study, Temporal Analysis of Products (TAP) and steady-state experiments were conducted to distinguish how the composition of surface and gas phase oxygen influence mechanistic details of the selective conversion of CH 4 to C 2 H 4 over the Mn-Na 2 WO 4 /SiO 2 catalyst. The results from TAP studies indicate that methane activation on this catalyst proceeds predominantly via a short-lived, transient surface oxygen species and there is a competition for this species to form either CO or methyl radicals on the surface. This active species has a total lifetime of 3 s and is identified to have a dioxygen (e.g. O 2 2- or O 2 -) form. We show that the concentration of the transient surface oxygen species significantly impacts the OCM performance. Oxygen attributed to the catalyst lattice (in a singular form e.g., O - ), is found to activate methane to a lesser degree, but exclusively forms CO 2 . Evidence for these surface pathways for methyl radical, CO and CO 2 formation identified by TAP are also validated through steady-state experiments. Finally, by distinguishing different catalyst oxygen species and their role in selective/nonselective pathways, important screening criteria have been identified for the advancement of superior catalyst formulations.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Ligand-induced transmembrane conformational coupling in monomeric $\mathrm{EGFR}$

Single pass cell surface receptors regulate cellular processes by transmitting ligand-encoded signals across the plasma membrane via changes to their extracellular and intracellular conformations. This transmembrane signaling is generally initiated by ligand binding to the receptors in their monomeric form. While subsequent receptor-receptor interactions are established as key aspects of transmembrane signaling, the contribution of monomeric receptors has been challenging to isolate due to the complexity and ligand-dependence of these interactions. By combining membrane nanodiscs produced with cell-free expression, single-molecule Förster Resonance Energy Transfer measurements, and molecular dynamics simulations, we report that ligand binding induces intracellular conformational changes within monomeric, full-length epidermal growth factor receptor (EGFR). Our observations establish the existence of extracellular/intracellular conformational coupling within a single receptor molecule. We implicate a series of electrostatic interactions in the conformational coupling and find the coupling is inhibited by targeted therapeutics and mutations that also inhibit phosphorylation in cells. Collectively, these results introduce a facile mechanism to link the extracellular and intracellular regions through the single transmembrane helix of monomeric EGFR, and raise the possibility that intramolecular transmembrane conformational changes upon ligand binding are common to single-pass membrane proteins.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2026

Benchmarking soil moisture and its relationship to ecohydrologic variables in Earth System Models

Soil moisture (SM) is a key regulator of ecosystem biogeophysics, influencing plant water relations and land-atmosphere energy exchanges. We evaluate the representation of SM in 16 Earth System Models from the Coupled Model Intercomparison Project Phase 6 (CMIP6) using the International Land Model Benchmarking (ILAMB) framework, focusing on surface (0–5, 0–10 cm) and rootzone (0–100 cm) depths, as well as key ecohydrological variables like gross primary productivity (GPP), leaf area index (LAI), and evapotranspiration (ET), and their coupling. Models are benchmarked against multiple observational and assimilated datasets to assess both state variables and cross-variable relationships. Surface SM is generally well represented (r > 0.87), while rootzone SM variability is systematically overestimated (normalized standard deviation > 1). ET shows strong agreement with observations (r > 0.9), whereas GPP and LAI exhibit larger inter-model spread. Skill in individual variables does not guarantee realistic SM–ecohydrology coupling, which varies strongly across models and depends on the reference dataset. Köppen-based regional analyses reveal strong regime dependence, with several models performing well in Tropical and Temperate regions but degrading in Continental (high-latitude) zones. Across both global and regional benchmarks, models cluster by land surface framework, indicating that structural choices in soil hydrology and soil–plant coupling exert a first-order control on performance. These results provide process-relevant benchmarks and suggest that improving the representation of vertical soil structure, rooting depth distributions, and soil–plant hydraulic coupling will be central to advancing soil moisture realism in next-generation Earth system models.

CMIP6↗
DOE OSTI2023

Implementation of Chemistry in the Athena++ Code

Chemistry plays a key role in many aspects of astrophysical fluids. Atoms and molecules are agents for heating and cooling, determine the ionization fraction, serve as observational tracers, and build the molecular foundation of life. We present the implementation of a chemistry module in the publicly available magnetohydrodynamic code Athena++ . We implement several chemical networks and heating and cooling processes suitable for simulating the interstellar medium (ISM). A general chemical network framework in the KIDA format is also included, allowing users to easily implement their own chemistry. Radiation transfer and cosmic-ray ionization are coupled with chemistry and solved with the simple six-ray approximation. The chemical and thermal processes are evolved as a system of coupled ordinary differential equations with an implicit solver from the CVODE library. We perform and present a series of tests to ensure the numerical accuracy and convergence of the code. Many tests combine chemistry with gas dynamics, including comparisons with analytic solutions, 1D problems of the photodissociation regions and shocks, and realistic 3D simulations of the turbulent ISM. We release the code with the new public version of Athena++ , aiming to provide a robust and flexible code for the astrochemical simulation community.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Outlook on Industrial Requirements for Incorporating Nuclear Energy into Industrial Processes

There is an increasing interest globally and in the U.S. in decarbonizing heavy industrial processes which have large demands for heat and power. Currently these industries primarily use fossil fuels to meet these demands and they include: oil & gas, petroleum refining, chemicals and derivative products manufacturing, iron & steel production, polymers, ammonia and fertilizers, etc. The U.S. DOE Integrated Energy Systems (IES) program seeks to identify and analyze opportunities for integrating and substituting nuclear energy to fulfil these large heat and power demands in a cost competitive and sustainable manner while reducing carbon emissions of the processes by using clean nuclear power. Presently various representatives from a subset of these industrial companies have expressed interest in evaluating the options of integrating future advanced nuclear small modular reactors with their industries. This study is a scoping study to provide an outlook of industrial energy demands and the potential nuclear energy substitution potential. Future work will analyze in a more detailed manner the potential designs for coupling advanced nuclear reactors with various industries. The industrial processes of oil refining, methanol production, pulp and paper, ammonia and chlorine-alkali are described focusing on how heat and power is used within the facilities in the context of identifying nuclear substitution opportunities. The aim is to provide reliable, competitive, and sustainable energy that is clean while reducing carbon emissions and other environmental impacts such as water withdrawals, consumption, and contamination.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2024

A Novel Workflow for Coupled Simulation of Hydraulic Stimulation with Simultaneous Injection of Proppant

Enhanced Geothermal Systems (EGS) are located in impermeable host rock. Therefore, to achieve promising circulation, hydraulic stimulation is a key factor. Stimulation involves injecting a combination of fluids and proppant particles into existing fractures under high pressure. The effectiveness of stimulation depends on a variety of different factors, including the pressurization scheme and the optimal choice of carrying fluid and proppant particles to be used. For example, high-density particles can settle out of the injected slurry quickly, whereas lighter particles as well as a dense carrying fluid allow for a long transport into the reservoir. A numerical tool is therefore essential to take all these factors into account and to make robust predictions about the performance of the hydraulic stimulation. We present a novel computational application for coupled numerical simulation of hydraulic stimulation with concurrent injection of proppant in a fractured geothermal reservoir. This application is based on the open-source MOOSE framework that has been enriched with a set of equations to account for the circulation of proppant-laden slurries. It accounts for both the fluid and proppant components of the mixture, as well as particle-driven processes that include gravity settling, particle-particle interactions, and strong density and viscosity contrasts. A particular challenge is the mutual coupling with fracture mechanical processes in a propagating fracture using the FE code Defmod. Aperture and fluid pressure on one side and slurry density and viscosity changes on the other side interact and affect each other. Their basic understanding is therefore essential for the success of the stimulation. We compare our application to common numerical benchmark problems for both slurry flow and hydraulic stimulation.

15 GEOTHERMAL ENERGY↗
DOE OSTI2025

A GPU Accelerated Mixed‐Precision Finite Difference Informed Random Walker (FDiRW) Solver for Strongly Inhomogeneous Diffusion Problems

In nature, many complex multi‐physics coupling problems exhibit significant diffusivity inhomogeneity, where one process occurs several orders of magnitude faster than others temporally. Simulating rapid diffusion alongside slower processes demands intensive computational resources due to the necessity for small time steps. To address these computational challenges, we have developed an efficient numerical solver named Finite Difference informed Random Walker (FDiRW). In this study, we propose a GPU‐accelerated, mixed‐precision configuration for the FDiRW solver to maximize efficiency through GPU multi‐threaded parallel computation and lower precision computation. Numerical evaluation results reveal that the proposed GPU‐accelerated mixed‐precision FDiRW solver can achieve a 117× speedup over the CPU baseline, while an additional 1.75× speedup is achieved by employing lower precision GPU computation. Notably, for large model sizes, the GPU‐accelerated mixed‐precision FDiRW solver demonstrates strong scaling with the number of nodes used in simulation. When simulating radionuclide absorption processes by porous wasteform particles with a medium‐sized model of 192 × 192 × 192, this approach reduces the total computational time to 10 min, enabling the simulation of larger systems with strongly inhomogeneous diffusivity.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

River–aquifer interactions enhancing evapotranspiration in a semiarid riparian zone: A modelling study

The hydrologic flows across the river–aquifer interface play an important role in groundwater dynamics and biogeochemical reactions within the subsurface; however, little is known about the effects of river–aquifer interactions on land surface processes. In this study, we developed a fully coupled three-dimensional (3D) land surface and subsurface model at a high resolution (~1 km) that accounts for high-frequency hydrologic exchange flow conditions to investigate how river–aquifer interactions modulate surface water budgets in the Upper Columbia-Priest Rapids watershed, a typical semiarid watershed located in the northwestern United States where river stage fluctuates in response to reservoir releases changing. Our results show that the spatiotemporal dynamics of river–aquifer interactions are highly heterogeneous, driven mainly by river-stage fluctuations. Adding 6.64 × 10 6 m 3 year –1 of water over the watershed from the river to groundwater owing to the lateral flow, river–aquifer interactions led to an increase in soil evaporation and transpiration supplied by higher soil moisture content, particularly in deeper subsurface. In a hypothetic future scenarios where a 5-m rise in river stage was assumed, the hydrologic flow exchange rates were intensified, resulting in higher surface water over the entire watershed. Overall, lateral flow induced by river–aquifer exchanges leads to an increase in evapotranspiration of ~75% in the historical period and of ~83% in the hypothetical future scenario. Finally, our study demonstrates the potential of coupled model as an effective tool for understanding river–aquifer–land surface interactions, and indicates that river–aquifer interactions fundamentally alter the water balance of the riparian zone for the semiarid watershed and will likely become more frequent and intense in the future under the effects of climate change.

54 ENVIRONMENTAL SCIENCES↗