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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 631 records · Page 35
All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

Unsteady- and Steady-State Relative Permeability Study with X-ray and Acoustic Monitoring for CO 2 Storage in Deep Saline Aquifers

In this study, we link the multiphase flow measurements with controls of sedimentary structures (e.g., heterogeneity and anisotropy) on relative permeability to variations in ultrasonic velocities for two deep saline aquifer formations (Entrada and Bluff Sandstones) in the San Juan Basin of the Southwestern USA. The rock specimens were extracted from outcrop sites near Durango, CO, USA. They have distinct differences in grain size, cementation composition, and individual chemical amounts, despite both formations being eolian sandstones. We performed a series of unsteady- and steady-state CO 2 -brine relative permeability experiments under capillary-controlled displacement rates. Unsteady-state experiments were conducted at 71 °C and 9.65 MPa; steady-state experiments were conducted at 85 °C and 22.8 MPa and 89 °C and 24.1 MPa for the Bluff and Entrada Sandstones, respectively. During the unsteady experiments, X-ray computed tomography was used to visualize multiphase flow in porous media and quantify saturations during brine drainage under various flow rates. Scan images and saturation profiles indicate that the CO 2 distribution in the pore volume was strongly impacted by the presence of high-angle cross-laminations, heterogeneous rock structure, and direction of bedding orientation. Those factors contribute to dramatic and quick initial breakthroughs and affect the overall saturation dynamics. Steady-state relative permeability tests were conducted at net flow rates of 1 mL/min for both brine drainage and imbibition. During the experimental steps, the CO 2 fractional flow was increased and decreased for both drainage and imbibition scenarios to mimic the front when CO 2 contacts brine and behind the front when brine enters space previously occupied by CO 2 . It was found that compressional velocity decreased, while shear waves slightly increased as brine saturation decreased. The hysteresis effects for the relative permeability and acoustic velocities were distinct. Furthermore, the CO 2 /brine front stability is quantified by applying a mobility ratio approach to spot saturations at which the boundary line between fluids becomes uneven. The results presented in this work can potentially boost the quality and precision of forecasts for the CO 2 storage projects in which the vertical and horizontal core-scale heterogeneity and anisotropy impact the plume migration within host reservoirs.

carbon dioxide (CO2)↗
DOE OSTI2026

Hydride and Seek: Comparing Crystallographic Hydride Placement Techniques with an Open-Shell Cobalt Complex

Locating hydrides is crucial in organometallic chemistry but difficult to do accurately using X-ray diffraction. Electron diffraction has been proposed as a way to overcome this problem but has not been systematically compared to neutron diffraction and to quantum crystallography (Hirshfeld atom refinement, HAR) to test this hypothesis. Here, we present a comparative analysis of methods for a terminal cobalt hydride complex by comparing a single-crystal neutron diffraction reference structure to results from single-crystal X-ray diffraction with and without Hirshfeld atom refinement (HAR, NoSpherA2), density functional theory (DFT), and electron diffraction (3D-ED/MicroED) refined under kinematical and dynamical formalisms. Conventional X-ray diffraction gives lower precision than neutron diffraction as expected. Despite expected improvements, HAR gives systematic deviation from the neutron benchmark. Interestingly, optimized DFT equilibrium geometries are closer to the neutron value than the value from HAR. On the other hand, electron diffraction with a high-quality data set coupled with dynamical refinement localizes the hydride in difference maps and gives excellent agreement with the neutron data. Dynamical refinement is crucial, as kinematical refinement does not allow assignment of a hydride peak. This cross-modal comparison defines the conditions under which 3D-ED/MicroED delivers high-precision metal–hydride distances for this open-shell cobalt hydride.

anions↗
DOE OSTI2025

The Past, Present and Future of Structural Health Monitoring: An Overview of Three Ages

This paper presents an overview of the discipline of structural health monitoring (SHM), organised in terms of three proposed ages. The first age is delineated by the prehistory of SHM and the period where nondestructing testing methods evolved into an organised set of principles built upon physics-based models; this age ended when the model-based approaches reached an impasse in terms of their ability to properly deal with real-world problems. The second age of SHM began with a transition to data-based methods based on statistical pattern recognition, which provided a holistic approach to SHM problems for the first time. This age arguably ended when the methods foundered in situations where the necessary training data were scarce. It is argued here that the third age began with the development of population-based SHM, which has been designed to overcome the problem of data scarcity. As there is very limited space in a single article to provide a comprehensive overview, an appendix has been provided here that gives a very systematic bibliography of SHM reviews—a meta-bibliography.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Ink-sprayed transparent ceramic multilayer planar waveguides for ribbon lasers

Multilayer transparent ceramic planar waveguides were fabricated using a newly developed particle-loaded ink spraying method, characterized, and lased. Waveguides with five Yb:YAG gain regions and four Lu:YAG index-matched regions were produced for application as a “ribbon laser,” as well as a homogeneous Yb:YAG waveguide. Elemental mapping revealed that the waveguide thicknesses varied from 40 to 69 μm, comprised of layers of less than 10 µm. The Yb concentration profiles were fit to a diffusion profile. The homogeneous and multilayer waveguides were tested in a laser cavity and produced similar slope efficiencies, with a maximum of 31% achieved. In conclusion, their beam profiles provided evidence of the ribbon structure affecting the preferred mode.

Osborne, Ross [Lawrence Livermore National Laborat↗
DOE OSTI2024

Characterization of Most Promising Sequestration Formations in the Rocky Mountain Region

The project Characterization of Most Promising Sequestration Formations in the Rocky Mountain Region is one of 9 site characterization projects that were implemented as part of ARRA (American Recovery and Reinvestment Act). Data from this project was used to improve resolution of data in NATCARB in the area of study. Data related to this study has already been incorporated in NATCARB Atlas. The Rocky Mountain Carbon Capture and Storage (RMCCS) project investigated multiple geologic formations and characterized a local site on the Colorado Plateau for future CCS opportunities. The RMCCS project focused on the Cretaceous Dakota, Jurassic Entrada, and Pennsylvanian Weber Sandstones, the three largest regional formations. All formations in this project are potential CO2 storage resources for future power plants, natural gas processing plants, cement plants, and oil shale development projects. The area adjacent to Craig, Colorado, (Sand Wash Basin) was the area selected for detailed geologic characterization on the RMCCS project. The basin was selected in part because the geology can be extrapolated to other sites on the Colorado Plateau. Field mapping and seismic surveys were conducted to identify and evaluate the basin's structural configuration. A 9,745-foot deep characterization well was drilled to collect 131 feet of core and a suite of geophysical well log data. Petrophysical tests on samples of core were used to calibrate geophysical log data, which can be used to obtain storage resource estimates and evaluate associated uncertainty as well as simulate the hydrologic behavior of injected CO2. A detailed analysis of the primary formations (Dakota, Entrada and Weber sandstones) yielded a more accurate CO2 storage resource assessment for these formations within the Colorado Plateau; RMCCS estimates indicate a total CO2 storage resource of more than 38,000 million metric tons. The characterization of the Sand Wash Basin (2-D seismic surveys, multiple well logs and lithological, petrophysical and geochemical analyses) allowed for a detailed 3-D model to be constructed. The model served as the framework for analyses ranging from CO2 storage resource, injectivity, and subsurface flow to uncertainty estimates to evaluation of risk.

2-D seismic↗
DOE OSTI2025

Closing the loop: model-predictive control for a closed-circuit reverse osmosis system

This article presents a model-predictive controller (MPC) for the maximization of the energy efficiency of a closed-circuit desalination reverse osmosis (CCRO) system. CCRO is a process for producing drinking water that is based on a cyclic operation with the following two phases: (a) filtration and (b) drain. In this article, we test model predictive control for optimal control of this process. The most important features of our approach are as follows: (a) the selection of a model structure that enables reliable forecasts of the filtration phase (up to 3 h), (b) an on-line model calibration strategy that ensures model forecast reliability, and (c) the satisfaction of equipment safety and operational constraints on the selected setpoints. We challenge this through deliberate introduction of changes in the unmeasured feed concentration and the applied constraints. Our results indicate that frequent model parameter updates are critical to maintain model reliability for MPC purposes. In addition, we illustrate that parameter identifiability is not guaranteed and that deliberate variation in flow rates is necessary even though the process never operates in steady state. Finally, MPC can compute flow rate setpoints that maximize the energy efficiency of the CCRO process while satisfying the applicable equipment and safety constraints.

closed-circuit reverse osmosis↗
DOE OSTI2025

Advanced Materials & Manufacturing Technology (AMMT): Process understanding for qualifying LPBF 316H SS

Investigations were conducted in fiscal years (FY) 2023 and 2024 to gather relevant data sets addressing challenges related to qualifying 316H stainless steel (SS) for use in future nuclear reactors. This work was a collaborative effort involving researchers from Idaho National Laboratory (INL), Argonne National Laboratory (ANL), and Oak Ridge National Laboratory (ORNL). Key outcomes included: • Development of process-structure-property data sets to better understand the relationships between manufacturing processes, material structure, and performance characteristics. • Establishment of an in-situ monitoring system to link these various data sets together. • Detailed characterization of the raw material feedstock to further strengthen the understanding of process-structure and process-property relationships. Building on this foundation, in FY25 there was interest in exploring the behavior of additively manufactured 316H SS under different test conditions to support the overall material qualification process. Los Alamos National Laboratory (LANL) was tasked with providing specimen samples to the collaborating labs, who then conducted a round-robin study examining factors like selective heat treatment, low-cycle fatigue (LCF), and tensile-creep (T-C) properties. Additionally, high-temperature differential scanning calorimetry (DSC) was performed by LANL to better understand how the material's thermal characteristics change as it is heated up to the melting point. This provided a more comprehensive understanding of the material's behavior. The combined results from these investigations could potentially be used to support the inclusion of 316H stainless steel in Section III, Division 5 of the relevant codes and standards, allowing its use in future nuclear reactor applications.

36 MATERIALS SCIENCE↗
DOE OSTI2025

AI-Assisted Conceptual Development of a Pre-Geometric Cosmological Model - An Exercise in AI-Assisted Conceptual Framework Generation, Paper III: Cosmological Structure and Predictions

This paper develops the cosmological consequences of the replication-driven cosmogenesis framework introduced in Paper I and the emergent geometric structure established in Paper II. After the replication epoch freezes out, the coherent sector occupies a finite spectral band and contains a population of excited states. The relaxation of these excited coherent configurations does not produce coherent radiation; instead, all released energy flows into the incoherent substrate, where the randomizer acts as a rapid phase-scrambling mechanism. This process generates an effectively thermal radiation bath, providing a natural reheating mechanism that requires neither inflaton oscillations nor scalar-field potentials, and can be contrasted with standard scenarios of nonperturbative reheating dynamics. Subsequent symmetry-breaking transitions in the coherent vacuum inject additional radiation, yielding a multi-stage thermal history with well-defined energy transfers. We derive the effective equations of state for each component—the cosmological vacuum, the coherent vacuum, and the radiation bath—and show how their interplay produces an FRW-like expansion. The discrete sequence of coherent-state relaxations imprints a distinctive multi-peaked stochastic gravitational-wave background, whose spectral structure reflects the underlying hierarchy of coherent frequencies. Potential observational signatures in the LISA and mid-band frequency ranges are highlighted, providing concrete avenues to test this replication-based cosmological framework in the context of standard cosmological gravitational-wave backgrounds and LISA-oriented forecasts.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2026

A continuous symmetry breaking measure for finite clusters using Jensen-Shannon divergence

A quantitative measure of symmetry breaking is introduced that allows the quantification of which symmetries are most strongly broken due to the introduction of some kind of defect in a perfect structure. The method uses a statistical approach based on the Jensen-Shannon divergence. The measure is calculated by comparing the transformed atomic density function with its original. Software code is presented that carries the calculations out numerically using Monte Carlo methods. The behavior of this symmetry breaking measure is tested for various cases including finite size crystallites (where the surfaces break the crystallographic symmetry), atomic displacements from high symmetry positions, and collective motions of atoms due to rotations of rigid octahedra. Finally, the approach provides a powerful tool for assessing local symmetry breaking and offers new insights that can help researchers understand how different structural distortions affect different symmetry operations.

atomic & molecular structure↗
DOE OSTI2024

Strong-Bonding Hole-Transport Layers Reduce Ultraviolet Degradation of Perovskite Solar Cells

The light-emitting diodes (LEDs) used in indoor testing of perovskite solar cells do not expose them to the levels of ultraviolet (UV) radiation that they would receive in actual outdoor use. We report degradation mechanisms of p-i-n-structured perovskite solar cells under unfiltered sunlight and with LEDs. Weak chemical bonding between perovskites and polymer hole-transporting materials (HTMs) and transparent conducting oxides (TCOs) dominate the accelerated A-site cation migration, rather than direct degradation of HTMs. An aromatic phosphonic acid, [2-(9-ethyl-9H-carbazol-3-yl)ethyl]phosphonic acid (EtCz3EPA), enhanced bonding at the perovskite/HTM/TCO region with a phosphonic acid group bonded to TCOs and a nitrogen group interacting with lead in perovskites. A hybrid HTM of EtCz3EPA with strong hole-extraction polymers retained high efficiency and improved the UV stability of perovskite devices, and a champion perovskite minimodule-independently measured by the Perovskite PV Accelerator for Commercializing Technologies (PACT) center-retained operational efficiency of >16% after 29 weeks of outdoor testing.

14 SOLAR ENERGY↗
DOE OSTI2025

gRASPA

GPU Monte Carlo Simulation Code with a taste of RASPA We present enhancements in Monte Carlo simulation speed and functionality within an open-source code, gRASPA, which uses graphical processing units (GPUs) to achieve significant performance improvements compared to serial, CPU implementations of Monte Carlo. The code supports a wide range of Monte Carlo simulations, including canonical ensemble (NVT), grand canonical, NVT Gibbs, Widom test particle insertions, and continuous-fractional component Monte Carlo. Implementation of grand canonical transition matrix Monte Carlo (GC-TMMC) and a novel feature to allow different moves for the different components of metal-organic framework (MOF) structures exemplify the capabilities of gRASPA for precise free energy calculations and enhanced adsorption studies, respectively. The introduction of a High-Throughput Computing (HTC) mode permits many Monte Carlo simulations on a single GPU device for accelerated materials discovery. The code can incorporate machine learning (ML) potentials. The open-source nature of gRASPA promotes reproducibility and openness in science, and users may add features to the code and optimize it for their own purposes. The code is written in CUDA/C++ and SYCL/C++ to support different GPU vendors. The gRASPA code is publicly available at https://github.com/snurr-group/gRASPA.

Li, Zhao [Purdue/Northwestern/Notre Dame Universit↗
DOE OSTI2025

Design, Synthesis, and Biological Activity of Novel Ornithine Decarboxylase (ODC) Inhibitors

We here describe the design, synthesis, and biological activity of novel ornithine decarboxylase (ODC) inhibitors that show significantly higher potency in vitro than α-difluoromethylornithine (DFMO), a U.S. Food and Drug Administration (FDA) approved drug. We report two X-ray structures of ODC complexed with new ODC inhibitors, computational docking, molecular dynamics, and binding free energy calculations to validate the experimental models. The X-ray structures reveal that covalent adducts with pyridoxal phosphate (PLP) are formed in the active site of the human ODC enzyme, as verified by their preparation and enzymatic testing. Finally, we verified that the cellular activity of endogenous ODC was inhibited, and polyamine levels were reduced. Given that ODC is a clinically validated target, combined with the fact that DFMO is currently the only ODC inhibitor in clinical use for several indications, the further development of more potent ODC inhibitors with superior activity and physical properties is warranted.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

RELAP5-3D Capabilities for High-Temperature Gas-Cooled Reactor Analysis

RELAP5-3D is the premier systems thermal-hydraulic code in the world. The code has been used significantly for high-temperature gas-cooled reactor (HTGR) analyses over the last 10 years, but there has not been a comprehensive summary of RELAP5-3D capabilities and methods for HTGR modeling. In this paper, we provide a guide for how novice users can build models for prismatic HTGRs. This guide includes best practices for developing heat structures and setting up radiation and conduction heat transfer. We also provide a summary of relevant validation studies. These studies are divided into three categories: separate effects tests, integral effects tests, and nuclear reactor studies. We present a comprehensive review of RELAP5-3D HTGR applications for reactor modeling over the last 10 years. These applications include work for the Modular High-Temperature Gas-Cooled Reactor benchmark, design activities for a prismatic HTGR as part of the U.S. Department of Energy’s Advanced Demonstration and Test Reactor Options Study, and studies performed to design gas-cooled microreactors. Following the comprehensive literature review, we present a gap analysis highlighting capabilities of RELAP5-3D that are available and missing for a complete analysis of HTGR thermal hydraulics. We also discuss the limitations of existing code capabilities and potential improvements that could improve analyses. Current research efforts have yet to fully validate RELAP5-3D for a prismatic HTGR analysis; however, some of this is attributable to confounding factors in the available experimental data as opposed to code capabilities. In conclusion, this paper presents the most comprehensive review to date on RELAP5-3D capabilities, limitations, and applications for HTGR analysis.

22 - GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2025

Optimal reconstruction of baryon acoustic oscillations for DESI 2024

Baryon acoustic oscillations (BAO) provide a robust standard ruler to measure the expansion history of the Universe through galaxy clustering. Density-field reconstruction is now a widely adopted procedure for increasing the precision and accuracy of the BAO detection. With the goal of finding the optimal reconstruction settings to be used in the DESI 2024 galaxy BAO analysis, we assess the sensitivity of the post-reconstruction BAO constraints to different choices in our analysis configuration, performing tests on blinded data from the first year of DESI observations (DR1), as well as on mocks that mimic the expected clustering and selection properties of the DESI DR1 target samples. Overall, we find that BAO constraints remain robust against multiple aspects in the reconstruction process, including the choice of smoothing scale, treatment of redshift-space distortions, fiber assignment incompleteness, and parameterizations of the BAO model. We also present a series of tests that DESI followed in order to assess the maturity of the end-to-end galaxy BAO pipeline before the unblinding of the large-scale structure catalogs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

High-count-rate effects in event processing for the XRISM/Resolve X-ray microcalorimeter. II. Energy scale and resolution in orbit

The Resolve instrument on the X-ray Imaging and Spectroscopy Mission (XRISM) uses a 36 pixel microcalorimeter designed to deliver high-resolution, non-dispersive X-ray spectroscopy. Although it is optimized for extended sources with low count rates, Resolve observations of bright point sources are still able to provide unique insights into the physics of these objects, as long as high-count-rate effects are addressed in the analysis. These effects include the loss of exposure time for each pixel, changes in the energy scale, and changes in the energy resolution. To investigate these effects under realistic observational conditions, we observed the bright X-ray source, the Crab Nebula, with XRISM at several offset positions with respect to the Resolve field of view and with continuous illumination from 55 Fe sources on the filter wheel. For the spectral analysis, we excluded data where exposure-time loss was too significant to ensure reliable spectral statistics. The energy scale at 6 keV shows a slight negative shift in the high-count-rate regime. The energy resolution at 6 keV worsens as the count rate in electrically neighboring pixels increases, but can be restored by applying a nearest-neighbor coincidence cut (“cross-talk cut”). We examined how these effects influence the observation of bright point sources, using GX 13+1 as a test case, and identified an eV-scale energy offset at 6 keV between the inner (brighter) and outer (fainter) pixels. Users who seek to analyze velocity structures on the order of tens of km s–1 should account for such high-count-rate effects. These findings will aid in the interpretation of Resolve data from bright sources and provide valuable considerations for designing and planning for future microcalorimeter missions.

X-rays: general↗
DOE OSTI2025

Anisotropic Flow in Fixed-Target 208 Pb + 20 Ne Collisions as a Probe of Quark-Gluon Plasma

The System for Measuring Overlap with Gas (SMOG2) at the LHCb detector enables the study of fixed-target ion-ion collisions at relativistic energies ($\sqrt{𝑠_{NN}}$ ∼ 100 GeV in the center of mass). Here, with input from ab initio calculations of the structure of 16 O and 20 Ne , we compute 3+1⁢D hydrodynamic predictions for the anisotropic flow of Pb+Ne and Pb+O collisions to be tested with upcoming LHCb data. This will allow the detailed study of quark-gluon plasma formation as well as experimental tests of the predicted nuclear shapes. Elliptic flow (𝑣 2 ) in Pb + Ne collisions is greatly enhanced compared to the Pb + O baseline due to the shape of 20 Ne , which is deformed in a bowling-pin geometry. Owing to the large 208 Pb radius, this effect is seen in a broad centrality range, a unique feature of this collision configuration. Larger elliptic flow further enhances the quadrangular flow (𝑣 4 ) of Pb + Ne collisions via nonlinear coupling, and impacts the sign of the kurtosis of the elliptic flow vector distribution (𝑐 2 ⁡{4}). Exploiting the shape of 20 Ne proves thus an ideal method to investigate the formation of quark-gluon plasma in fixed-target experiments at LHCb, and demonstrates the power of System for Measuring Overlap with Gas as a tool to image nuclear ground states.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2025

RE-INTEGRATE EMT Simulation Software: Graph Convolutional Network for Sparse Matrix Pattern Detection

The increasing complexity of power networks, driven by proliferation of inverters, presents analytical challenges that simplified models often fail to capture, necessitating Electromagnetic Transient (EMT) simulations. EMT models are represented as discretized differential-algebraic equations (DAEs), forming a linear system Ax = b that is computationally intensive to solve. Due to inherent sparsity of adjacency matrix A, distinct patterns emerge that, when accurately identified, enable efficient solver selection to minimize computation time. However, identifying ideal pattern is complicated by numerous reordering algorithms and limited structural insights. To address this, we introduce a Graph Convolutional Network (GCN) model for classifying sparse matrix patterns common in power system analysis. The model, achieving 96% test accuracy, is validated using PV plant models of 125 MW capacities connected to New England 39-bus transmission system (TS), and further scaled to a 4,992-bus network with 384 PV plants, yielding 191, 616 × 191, 616 sized A matrix. For all cases, the GCN model accurately identifies the matrix’s intrinsic sparse pattern, demonstrating its potential to enhance solver performance in EMT analysis.

Hossain, Md Rifat [Florida International Universit↗