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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 1,369 records · Page 76
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Quantum simulation of an exotic quantum critical point in a two-site charge Kondo circuit

Tuning a material to the cusp between two distinct ground states can produce physical properties that are unlike those in either of the neighbouring phases. Advances in the fabrication and control of quantum systems have raised the tantalizing prospect of artificial quantum simulators that can capture such behaviour. A tunable array of coupled qubits should have an appropriately rich phase diagram, but realizing such a system with either tunnel-coupled semiconductor quantum dots or metal nanostructures has proven difficult. The challenge for scaling up to clusters or lattices is to ensure that each element behaves essentially identically and that the coupling between elements is uniform, while also maintaining tunability of the interactions. Here we study a nanoelectronic circuit comprising two coupled hybrid metal–semiconductor islands, combining the strengths of both materials to form a potentially scalable platform. The semiconductor component allows for controllable inter-site couplings at quantum point contacts, while the metal component’s effective continuum of states means that different sites can be made equivalent by tuning local potentials. The couplings afforded by this architecture can realize an unusual quantum critical point resulting from frustrated Kondo interactions. In this study, the observed critical behaviour matches theoretical predictions, verifying the success of our experimental quantum simulation.

36 MATERIALS SCIENCE↗
DOE OSTI2026

Excitons in van der Waals magnetic materials

Two-dimensional magnetic semiconductors provide a unique platform where long-range magnetic order coexists with strongly bound excitons. Because excitonic states and magnetic moments originate from the same electronic orbitals and couple via intrinsic exchange interactions, optical excitations in these systems exhibit pronounced sensitivity to magnetic order. Recent experiments show unusually strong magneto-optical responses and direct exciton–magnon coupling, establishing new routes for controlling light–matter interactions with spin degrees of freedom. Here, this Review surveys key developments, focusing on representative material systems, experimental signatures, and theoretical frameworks used to describe these phenomena. We conclude with perspectives on how this rapidly evolving field could enable next-generation optoelectronic and quantum technologies leveraging the coupled dynamics of light, charge and spin.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Mathematical Reconstruction of Land Carbon Models From Their Numerical Output: Computing Soil Radiocarbon From C Dynamics

Radiocarbon ( 14 C) is a powerful tracer of the global carbon cycle that is commonly used to assess carbon cycling rates in various Earth system reservoirs and as a benchmark to assess model performance. Therefore, it has been recommended that Earth System Models (ESMs) participating in the Coupled Model Intercomparison Project Phase 6 report predicted radiocarbon values for relevant carbon pools. However, a detailed representation of radiocarbon dynamics may be an impractical burden on model developers. Here, we present an alternative approach to compute radiocarbon values from the numerical output of an ESM that does not explicitly represent these dynamics. The approach requires computed 12 C stocks and fluxes among all carbon pools for a particular simulation of the model. From this output, a time-dependent linear compartmental system is computed with its respective state-transition matrix. Using transient atmospheric 14 C values as inputs, the state-transition matrix is then applied to compute radiocarbon values for each pool, the average value for the entire system, and component fluxes. We demonstrate the approach with ELMv1-ECA, the land component of an ESM model that explicitly represents 12 C, and 14 C in 7 soil pools and 10 vertical layers. Results from our proposed method are highly accurate (relative error <0.01%) compared with the ELMv1-ECA 12 C and 14 C predictions, demonstrating the potential to use this approach in CMIP6 and other model simulations that do not explicitly represent 14 C.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Many roads to the seam: How conformational flexibility drives nonadiabatic relaxation in a prototypical tetrapyrrolic chromophore

Large and structurally flexible chromophores pose challenges for in silico modeling of photodeactivation due to the many vibrational modes that can funnel the system toward energy degeneracy. In this work, we examine how the multiple degrees of freedom in biliverdin, a prototypical tetrapyrrolic chromophore, cooperate to drive access to the S 1 /S 0 intersection seam in vacuo. We begin by mapping the ground-state potential energy surface to identify representative biliverdin conformers relevant to photoexcitation. We then use a CASSCF-based framework to map the excited-state landscape and characterize the intersection seam, identifying distinct conical-intersection types. Finally, we employ ab initio multiple spawning to resolve the dynamical pathways by which the system accesses these regions. DFT potential-energy and free-energy mappings indicate that, although several conformers are relevant, the “locked-helix” ZsZsZs conformer predominates in the ground state. The intersection seam comprises numerous geometrically distinct regions characterized by varying degrees and combinations of dihedral torsion, pyramidalization, and bond-length alternation. Yet only select regions lie within energetic reach, and moderate barriers separate them from the S 1 minimum. Nonadiabatic dynamics combined with multivariate analyses show that, despite extensive mode coupling during deactivation that guides the system toward multiple regions of the seam, a single dihedral torsion, together with bond-length alternation, predominantly drives energy degeneracy. This work offers new insight into biliverdin’s intrinsic photochemical response and underscores a general feature of flexible chromophores: many modes may participate during photorelaxation, but only a limited subset ultimately dictates seam accessibility.

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

Coupled Thermo–Hydro–Mechanical Modeling of Hydro-Shearing Stimulation in an Enhanced Geothermal System in the Raft River Geothermal Field, USA

The Raft River Enhanced Geothermal System (EGS) demonstration project aims to improve the geothermal production by enhancing the reservoir permeability via shear stimulation in well RRG-9. In this paper, we performed a series of 3D thermo– hydro–mechanical (THM) simulations to investigate the influence of hydraulic and thermal effects on the development of this EGS. The model includes synthetic fracture populations based on borehole televiewer images and in-situ stress measurements from well RRG-9. Fracture permeability evolution is determined using an empirical permeability law developed from laboratory experiments. The model was calibrated by comparing the hydraulic response to field observations, including wellhead pressure, injection rate, and well injectivity. Particularly, we analyzed the enhancement of reservoir permeability and the spatial extent of the stimulation zone for the given injection schedule. Our results indicate that the permeability enhancement of fractured geothermal reservoir is caused by the combined effects of injection-induced cooling and fluid pressure increase. The decrease of temperature plays a dominant role in reactivation of natural fractures under the hydro-shearing mechanism, while the higher injection pressure promotes shear failure and enlarges the stimulation zone. Finally, for the specified extensional stress state, the model favors greatest permeability enhancement along the maximum horizontal principal stress, a moderate vertical enhancement, and a smaller gain along the minimum horizontal principal stress.

58 GEOSCIENCES↗
DOE OSTI2026

Development of a coupled experimental–computational approach for engineering optimization of spout-fluidized bed particle coating systems

The design of spout-fluidized bed (SFB) coating systems for nuclear particle fuels typically relies on trial-and-error processes, comprising iterative and time-consuming coating deposition experiments and post-deposition characterization. At an engineering scale, this approach to guided SFB system design is inefficient, highlighting the need for streamlined experimental methodologies which can correlate fluidization conditions to downstream coating outcomes. In this study, we combine time-resolved particle image velocimetry (PIV) with CFD–DEM simulations to benchmark hydrodynamic behavior in a 3D spout-fluidized bed. By exploiting easily accessible optical measurements of particle motion at the bed wall and within the spouting region, we obtain quantitative velocity fields that can be directly compared with model predictions of the occluded bed region, without resorting to complex imaging and characterization techniques such as X-ray or magnetic resonance tomography. Experimental benchmarking reveals strong agreement between CFD–DEM and PIV in the spout and annulus regions, while discrepancies near the wall highlight areas for future model development. Here, the proposed integrated experimental–numerical framework will enable a direct connection between measured variables and numerically predicted fluidization performance of dense, surrogate nuclear particle fuel feedstock such that experimental SFB component design can be rapidly evaluated, informing design decisions for nozzle geometry and operating conditions. Future work will extend this framework by correlating quantified fluidization metrics across nozzle geometries and operating conditions with the resulting coating morphology, microstructure, and uniformity. Establishing these correlations will enable predictive links between hydrodynamic performance and coating quality, providing a rational, scalable basis for optimizing SFB design prior to coating deposition.

CFD/DEM↗
DOE OSTI2022

Scientific data from precipitation driver response model intercomparison project

This data descriptor reports the main scientific values from General Circulation Models (GCMs) in the Precipitation Driver and Response Model Intercomparison Project (PDRMIP). The purpose of the GCM simulations has been to enhance the scientific understanding of how changes in greenhouse gases, aerosols, and incoming solar radiation perturb the Earth’s radiation balance and its climate response in terms of changes in temperature and precipitation. Here we provide global and annual mean results for a large set of coupled atmospheric-ocean GCM simulations and a description of how to easily extract files from the dataset. The simulations consist of single idealized perturbations to the climate system and have been shown to achieve important insight in complex climate simulations. We therefore expect this data set to be valuable and highly used to understand simulations from complex GCMs and Earth System Models for various phases of the Coupled Model Intercomparison Project.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Utilizing distributed acoustic sensing and ocean bottom fiber optic cables for submarine structural characterization

The sparsity of permanent seismic instrumentation in marine environments often limits the availability of subsea information on geohazards, including active fault systems, in both time and space. One sensing resource that provides observational access to the seafloor environment are existing networks of ocean bottom fiber optic cables; these cables, coupled to modern distributed acoustic sensing (DAS) systems, can provide dense arrays of broadband seismic observations capable of recording both seismic events and the ambient noise wavefield. Here, we report a marine DAS application which demonstrates the strength and limitation of this new technique on submarine structural characterization. Based on ambient noise DAS records on a 20 km section of a fiber optic cable offshore of Moss Landing, CA, in Monterey Bay, we extract Scholte waves from DAS ambient noise records using interferometry techniques and invert the resulting multimodal dispersion curves to recover a high resolution 2D shear-wave velocity image of the near seafloor sediments. We show for the first time that the migration of coherently scattered Scholte waves observed on DAS records can provide an approach for resolving sharp lateral contrasts in subsurface properties, particularly shallow faults and depositional features near the seafloor. Our results provide improved constraints on shallow submarine features in Monterey Bay, including fault zones and paleo-channel deposits, thus highlighting one of many possible geophysical uses of the marine cable network.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Improving Short Term Predictability of Hydrologic Models with Deep Learning

Focal Area: Focal Area 2. Predictive modeling through the use of AI techniques and AI-derived model components; the use of AI and other tools to design a prediction system comprising of a hierarchy of models (e.g., AI driven model/component/parameterization selection). Science Challenge: A major challenge exists in the lack of reliable predictive modeling of water-cycle extremes using macro-scale hydrologic models that are driven by atmospheric climate data. This causes a critical knowledge gap in understanding the magnitudes, probabilities, and severity of droughts, rainfall, and flooding. Improved understanding of these extreme events requires more accurate modeling at high spatial and temporal resolutions. This shortcoming is especially apparent when complex couplings between atmospheric quantities and engineered systems emerge, such as during extreme precipitation or drought events and at intersections of atmospheric-land-fluvial-ocean systems. Added complexity around representing operations of engineered infrastructure leads to a limited capability to analyze the temporal and spatial implications of compounding extreme events across inland and coastal regions. This results in profound challenges for water and power systems operators, agriculture production, and regional infrastructure planning. The science challenge can be summarized as How can we use AI/ML to improve short term predictability of extreme water-cycle events and associated risk, especially compounding events and extreme rainfall patterns that result in flooding, to inland and coastal communities under different climate scenarios?

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

Aircraft with strut-braced wing system

An aircraft includes a body, a wing coupled to and extending from the body, and a strut. The wing includes a wing thickest region bounded by a wing thickest region leading boundary and a wing thickest region trailing boundary. The strut includes a strut thickest region bounded by a strut thickest region leading boundary and a strut thickest region trailing boundary. In a planform view, the wing thickest region overlaps the strut thickest region at an overlap region, where the overlap region including less than fifteen percent of the strut thickest region.

Harrison, Neal A.↗
DOE OSTI2025

Serpent - Bison - THM Preliminary Multiphysics Modeling of a Nuclear Thermal Propulsion System Fuel Assembly

This work demonstrates the Monte Carlo neutronic and Thermo-Hydraulic coupling scheme using the Serpent code and MOOSE application Bison and Thermo Hydraulic Module. The coupling scheme is then applied to the reference BWX Technologies Nuclear Ther- mal Propulsion system at he fuel assembly level where it’s used to perform an analysis of the isothermal material coefficients and potential material reactivity worth. A method is developed to isolate which feedback effects should be considered for proceeding with reduced order deterministic neutronic modeling where branch off analysis must be con- ducted. The convergence behavior of the coupling scheme is demonstrated where it fol- lows the standard Picard iteration approach. Verification studies for the method of deduc- ing relevant feedback effects is also demonstrated.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2020

Comparison of active interrogation methods for source location in a scattering and absorbing medium, consisting of PGNAA, and an AmBe quasi-forward biased directional source

Source location of Special Nuclear Material (SNM) encompassing 95% 235 U and 239 Pu is identified by utilizing a directional source from Patent No: US20190013109A1 using Prompt Gamma Neutron Activation Analysis (PGNAA) and neutron spectroscopy simulated with Monte-Carlo N-Particle transport 6.2 (MCNP). BC-408, HPGe, LaBr 3 detector arrays were used to identify the location of the SNM using total counts incident on each detector, and PGNAA photopeaks from HPGe and LaBr 3 detector arrays in a polyethylene shield. The conducted simulations varied the volume and location of the SNM in the MCNP input files to observe how the source location method behaved. PGNAA photopeaks used for source identification include 61 keV from fission, 2.223 MeV prompt gamma from hydrogen, 511 keV annihilation, and a single and double escape peaks from the prompt gamma interaction from hydrogen. The capabilities of each detector systems to acquire well resolved photopeaks with a 1% relative error or less, and total relative error for F4 and F8 tallies were less than 0.015% relative error. Source predictions of the SNM with uneven amounts of polyethylene shielding between the source and detectors was observed to overpredict and give invalid source location predictions. Source locations of the SNM with even amounts of polyethylene material between the source and each detector were found to be valid. With a 1 Ci 241 Am source activity, it was determined that 1630 s were needed to obtain the results for each detector system with the quasi-forward directional AmBe source. Coupling source and material identification together would increase acquisition time but would only require one system to determine.

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

The interplay of excitonic delocalization and vibrational localization in optical lineshapes: A variational polaron approach

The dynamics of molecular excitonic systems are complicated by a competition between electronic coupling (which drives delocalization) and vibrational-electronic (vibronic) interactions (which tend to encourage electronic localization). A particular challenge of molecular systems is that they typically possess a large number of independent vibrations, with frequencies often spanning the entire spectrum of relevant electronic energy gaps. Recent spectroscopic observations and numerical simulations on a water-soluble chlorophyll-binding protein (WSCP) reveal a transition between two regimes of vibronic behavior, a Redfield-like regime in which low-frequency vibrations respond to a delocalized excitonic state, and a Förster-like regime where high-frequency vibrations act as incoherent excitations on individual pigments. Although numerical simulations can reproduce these effects, there is a need for a simple, systematic theory that accurately describes the smooth transition between these two regimes in experimental spectra. Here we address this challenge by generalizing the variational polaron transform approach of [Bloemsma et al., Chem. Phys. 481, 250 (2016)] to include arbitrary bath densities for systems with or without symmetry. We benchmark this theory against both numerical matrix-diagonalization methods and experimental 77 K fluorescence spectra for two WSCP variants, obtaining quite satisfactory agreement in both cases. Here, we apply this theory to offer an explanation for the large loss in apparent electronic coupling in the WSCP Q57K mutant and to examine the likely impact of the interplay between excitonic delocalization and vibrational localization on vibrational sideband shapes and apparent coupling strengths in high-resolution optical spectra for chlorophyll-protein complexes such as WSCP.

14 SOLAR ENERGY↗
DOE OSTI2023

Novel Wavefunction Approaches for Studying Actinides and Other Heavy Elements (Final Report (2012-2020))

The theoretical characterization of actinide molecules is a crucial complement to their experimental study; actinides are vital to issues of national security and energy, but they are expensive and hazardous to study experimentally. However, because actinides contain a large number of electrons and are often strongly correlated, their theoretical description is difficult. We have had success studying actinide chemistry and physics using density functional theoretical approaches over the past several years, but we have found that such methods are incapable of treating strong correlations adequately. We thus shifted our research focus to the development of tractable wavefunction methods for strong correlations of actinides. Our early wavefunction-based approaches focused on extending symmetry-adapted, single-reference coupled cluster for treating strong correlations with feasible computational cost. While we have had some success along these lines, we have recently developed spin-projected unrestricted coupled cluster, which is essentially a black-box multi-reference coupled cluster theory that is superior to unrestricted coupled cluster for small- to medium-sized systems across practically all physical correlation strengths, yet preserves good quantum numbers. For actinides, however, where spin-orbit coupling is often nonnegligible, spin is no longer a fundamental symmetry. We thus propose to develop time reversal and point group projected coupled cluster, which will preserve the fundamental symmetries for actinides. Time reversal projection is achieved via the product of half-spin projection, or spin flip, and complex conjugation projection. Along with point group, these are discrete symmetries, i.e. non-continuous quantum numbers, which, in addition to being the correct symmetries for actinides, can be implemented in lower computational cost than full spin projection. We propose the development of these theories within a synergistic collaboration to use the new methods to elucidate difficult actinide chemistry.

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

Global System Reduction Order Modeling for Localized Feature Inclusion

The development of reduced-order models remains an active research area, despite advances in computational resources. Here we develop a novel order-reduction approach that is designed to incorporate isolated regions that contain, for example, nonlinearitites or accumulating damage. The approach is designed to use global modes of the overall system response, which are then naturally coupled to the response in the isolated region of interest. Two examples are provided to demonstrate both the accuracy and the computational efficiency of the proposed approach. The performance of this approach is compared to the exact response corresponding to a finite element simulation for the chosen problems. In addition, the accuracy and computational efficiency are shown relative to a standard Galerkin reduction based on the linear normal modes. It is found that the proposed reduction offer computational efficiency comparable to a Galerkin reduction, but more accurately represents the response of the system when both are compared to the finite element simulation.

42 ENGINEERING↗
DOE OSTI2023

Coupled SAM/Griffin Model of a Reference Pebble Bed High-Temperature Gas Cooled Reactor for Multi-Physics Simulations

An effort has been dedicated to developing a reference model for multi-physics coupled simulation of the pebble bed high-temperature gas-cooled reactor (PB-HTGR) with SAM and Griffin computer codes for safety analysis and licensing purpose. The reference problem of a prototypical reactor design serves as the foundation for the U.S. NRC (Nuclear Regulatory Commission) to verify the adequacy of computer codes and evaluation models for specific reactor types. In this work, a SAM model of the HTR-PM reactor has been developed based on publicly available design information and the multi-dimensional Pronghorn model developed by Idaho National Laboratory. The SAM HTR-PM model includes a multi-dimensional core region and 0- D/1-D fluid components. Additionally, a simplified air RCCS loop is modeled for decay heat removal. The Griffin model is based on a recent work by Idaho National Laboratory. The coupling between the models is achieved through the MOOSE MultiApp system. Both steady-state and transient scenarios were simulated to demonstrate the coupled model’s capability for multi-physics simulations.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗