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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 469 records · Page 26
All sourcesNASA NTRSDOE OSTI
NASA NTRS1983

A novel algorithm for sea surface height estimation using complex SAR data

A method of extracting sea height information from Synthetic Aperture Radar (SAR) complex data was studied. A fundamental SAR ocean imaging model for gravity waves showed that information about the long wave is present in the SAR complex data, especially its phase. Phase demodulation algorithm followed by linear regression and filtering was employed. Only the latter two steps incorporated a priori information that might be available. A relatively simplified simulation indicated that the finite bandwidth of the SAR system imposed the apparently most serious limitation. A preliminary application to SEASAT-SAR complex imagery was encouraging. Information about the long wave, if incorporated into a more sophisticated phase demodulation structure, i.e., at an earlier point in the algorithm, could conceivably mitigate this bandwidth limitation.

Harger, R. O.↗
NASA NTRS1993

New concepts for Reynolds stress transport equation modeling of inhomogeneous flows

The ability to model turbulence near solid walls and other types of boundaries is important in predicting complex engineering flows. Most turbulence modeling has concentrated either on flows which are nearly homogeneous or isotropic, or on turbulent boundary layers. Boundary layer models usually rely very heavily on the presence of mean shear and the production of turbulence due to that mean shear. Most other turbulence models are based on the assumption of quasi-homogeneity. However, there are many situations of engineering interest which do not involve large shear rates and which are not quasi-homogeneous or isotropic. Shear-free turbulent boundary layers are the prototypical example of such flows, with practical situations being separation and reattachment, bluff body flow, high free-stream turbulence, and free surface flows. Although these situations are not as common as the variants of the flat plate turbulent boundary layer, they tend to be critical factors in complex engineering situations. The models developed are intended to extend classical quasi-homogeneous models into regions of large inhomogeneity. These models do not rely on the presence of mean shear or production, but are still applicable when those additional effects are included. Although the focus is on shear-free boundary layers as tests for these models, results for standard shearing boundary layers are also shown.

Perot, J. Blair↗
NASA NTRS2015

Airborne Lidar-Based Estimates of Tropical Forest Structure in Complex Terrain: Opportunities and Trade-Offs for REDD+

Background: Carbon stocks and fluxes in tropical forests remain large sources of uncertainty in the global carbon budget. Airborne lidar remote sensing is a powerful tool for estimating aboveground biomass, provided that lidar measurements penetrate dense forest vegetation to generate accurate estimates of surface topography and canopy heights. Tropical forest areas with complex topography present a challenge for lidar remote sensing. Results: We compared digital terrain models (DTM) derived from airborne lidar data from a mountainous region of the Atlantic Forest in Brazil to 35 ground control points measured with survey grade GNSS receivers. The terrain model generated from full-density (approx. 20 returns/sq m) data was highly accurate (mean signed error of 0.19 +/-0.97 m), while those derived from reduced-density datasets (8/sq m, 4/sq m, 2/sq m and 1/sq m) were increasingly less accurate. Canopy heights calculated from reduced-density lidar data declined as data density decreased due to the inability to accurately model the terrain surface. For lidar return densities below 4/sq m, the bias in height estimates translated into errors of 80-125 Mg/ha in predicted aboveground biomass. Conclusions: Given the growing emphasis on the use of airborne lidar for forest management, carbon monitoring, and conservation efforts, the results of this study highlight the importance of careful survey planning and consistent sampling for accurate quantification of aboveground biomass stocks and dynamics. Approaches that rely primarily on canopy height to estimate aboveground biomass are sensitive to DTM errors from variability in lidar sampling density.

Airborne lidar↗
NASA NTRS2014

Hypersonic Separated Flows About "Tick" Configurations With Sensitivity to Model Design

This paper presents computational results obtained by applying the direct simulation Monte Carlo (DSMC) method for hypersonic nonequilibrium flow about "tick-shaped" model configurations. These test models produces a complex flow where the nonequilibrium and rarefied aspects of the flow are initially enhanced as the flow passes over an expansion surface, and then the flow encounters a compression surface that can induce flow separation. The resulting flow is such that meaningful numerical simulations must have the capability to account for a significant range of rarefaction effects; hence the application of the DSMC method in the current study as the flow spans several flow regimes, including transitional, slip, and continuum. The current focus is to examine the sensitivity of both the model surface response (heating, friction and pressure) and flowfield structure to assumptions regarding surface boundary conditions and more extensively the impact of model design as influenced by leading edge configuration as well as the geometrical features of the expansion and compression surfaces. Numerical results indicate a strong sensitivity to both the extent of the leading edge sharpness and the magnitude of the leading edge bevel angle. Also, the length of the expansion surface for a fixed compression surface has a significant impact on the extent of separated flow.

Moss, J. N.↗
NASA NTRS2002

Impact Cratering Calculations

Many Martian craters are surrounded by ejecta blankets which appear to have been fluidized forming lobate and layered deposits terminated by one or more continuous distal scarps, or ramparts. One of the first hypotheses for the formation of so-called rampart ejecta features was shock-melting of subsurface ice, entrainment of liquid water into the ejecta blanket, and subsequent fluidized flow. Our work quantifies this concept. Rampart ejecta found on all but the youngest volcanic and polar regions, and the different rampart ejecta morphologies are correlated with crater size and terrain. In addition, the minimum diameter of craters with rampart features decreases with increasing latitude indicating that ice laden crust resides closer to the surface as one goes poleward on Mars. Our second goal in was to determine what strength model(s) reproduce the faults and complex features found in large scale gravity driven craters. Collapse features found in large scale craters require that the rock strength weaken as a result of the shock processing of rock and the later cratering shear flows. In addition to the presence of molten silicate in the intensely shocked region, the presence of water, either ambient, or the result of shock melting of ice weakens rock. There are several other mechanisms for the reduction of strength in geologic materials including dynamic tensile and shear induced fracturing. Fracturing is a mechanism for large reductions in strength. We found that by incorporating damage into the models that we could in a single integrated impact calculation, starting in the atmosphere produce final crater profiles having the major features found in the field measurements (central uplifts, inner ring, terracing and faulting). This was accomplished with undamaged surface strengths (0.1 GPa) and in depth strengths (1.0 GPa).

Ahrens, Thomas J.↗
NASA NTRS2022

STITCH: A Subgrid-Scale Model for Energy Buildup in the Solar Corona

The solar corona routinely exhibits explosive activity, in particular coronal mass ejections and their accompanying eruptive ares, that have global-scale consequences. These events and their smaller counterparts, coronal jets, originate in narrow, sinuous lament channels. The key processes that form and evolve the channels operate on still smaller spatial scales and much longer time scales, culminating in a vast separation of characteristic lengths and times that govern these explosive phenomena. In this article, we describe implementation and tests of an efficient subgrid-scale model for generating eruptive structures in magnetohydrodynamics (MHD) coronal simulations. STITCH {STatistical InjecTion of Condensed Helicity { is a physics-based, reduced representation of helicity condensation: a process wherein small-scale vortical surface convection forms ubiquitous current sheets, and pervasive reconnection across the sheets mediates an inverse cascade of magnetic helicity and free energy, thereby forming the lament channels. We have developed a formalism, STITCH, that abstracts these complex processes into a single term in Ohm's law and the induction equation that directly injects tangential magnetic flux into the low corona. We show that our approach is in very good agreement with a full helicity-condensation calculation that treats all of the dynamics explicitly, while enabling substantial reductions in temporal duration and spatial resolution. In addition, we illustrate the flexibility of STITCH at forming localized lament channels and at energizing complex surface flux distributions that have sinuous boundaries. STITCH is simple to implement and computationally ecient, making it a powerful technique for physics-based modeling of solar eruptive events.

J T Dahlin↗
NASA NTRS2016

An Efficient Ray-Tracing Method for Determining Terrain Intercepts in EDL Simulations

The calculation of a ray's intercept from an arbitrary point in space to a prescribed surface is a common task in computer simulations. The arbitrary point often represents an object that is moving according to the simulation, while the prescribed surface is fixed in a defined frame. For detailed simulations, this surface becomes complex, taking the form of real-world objects such as mountains, craters or valleys which require more advanced methods to accurately calculate a ray's intercept location. Incorporation of these complex surfaces has commonly been implemented in graphics systems that utilize highly optimized graphics processing units to analyze such features. This paper proposes a simplified method that does not require computationally intensive graphics solutions, but rather an optimized ray-tracing method for an assumed terrain dataset. This approach was developed for the Mars Science Laboratory mission which landed on the complex terrain of Gale Crater. First, this paper begins with a discussion of the simulation used to implement the model and the applicability of finding surface intercepts with respect to atmosphere modeling, altitude determination, radar modeling, and contact forces influencing vehicle dynamics. Next, the derivation and assumptions of the intercept finding method are presented. Key assumptions are noted making the routines specific to only certain types of surface data sets that are equidistantly spaced in longitude and latitude. The derivation of the method relies on ray-tracing, requiring discussion on the formulation of the ray with respect to the terrain datasets. Further discussion includes techniques for ray initialization in order to optimize the intercept search. Then, the model implementation for various new applications in the simulation are demonstrated. Finally, a validation of the accuracy is presented along with the corresponding data sets used in the validation. A performance summary of the method will be shown using the analysis from the Mars Science Laboratory's terminal descent sensing model. Alternate uses will also be shown for determining horizon maps and orbiter set times.

Shidner, Jeremy D.↗
NASA NTRS2012

Surface and Flow Field Measurements on the FAITH Hill Model

A series of experimental tests, using both qualitative and quantitative techniques, were conducted to characterize both surface and off-surface flow characteristics of an axisymmetric, modified-cosine-shaped, wall-mounted hill named "FAITH" (Fundamental Aero Investigates The Hill). Two separate models were employed: a 6" high, 18" base diameter machined aluminum model that was used for wind tunnel tests and a smaller scale (2" high, 6" base diameter) sintered nylon version that was used in the water channel facility. Wind tunnel and water channel tests were conducted at mean test section speeds of 165 fps (Reynolds Number based on height = 500,000) and 0.1 fps (Reynolds Number of 1000), respectively. The ratio of model height to boundary later height was approximately 3 for both tests. Qualitative techniques that were employed to characterize the complex flow included surface oil flow visualization for the wind tunnel tests, and dye injection for the water channel tests. Quantitative techniques that were employed to characterize the flow included Cobra Probe to determine point-wise steady and unsteady 3D velocities, Particle Image Velocimetry (PIV) to determine 3D velocities and turbulence statistics along specified planes, Pressure Sensitive Paint (PSP) to determine mean surface pressures, and Fringe Imaging Skin Friction (FISF) to determine surface skin friction (magnitude and direction). This initial report summarizes the experimental set-up, techniques used, data acquired and describes some details of the dataset that is being constructed for use by other researchers, especially the CFD community. Subsequent reports will discuss the data and their interpretation in more detail

Bell, James H.↗
NASA NTRS2022

Coupling Carbon Oxidation and Surface Recession in Direct-Simulation Monte Carlo Code, SPARTA

Ablative thermal protection system (TPS) materials for spacecraft are composites that are often made out of carbon-based reinforcement and a polymeric matrix. They endure high-temperature oxidation and surface recession when re-entering Earth’s atmosphere. Ablation is the result of many coupled and competing thermal, mechanical, and chemical phenomena, and it is difficult to isolate the role of each on the overall degradation of the TPS. Here we develop an ablation model for material recession coupled explicitly to finite rate carbon oxidation in complex microstructures. In this work, Stochastic PArallel Rarified-gas Time-accurate Analyzer (SPARTA), a direct-simulation Monte Carlo (DSMC) code, is modified to allow oxidation-driven ablation of implicitly defined carbon surfaces. In SPARTA, implicit surfaces are generated from the grid corner point values via a marching cubes algorithm, therefore creating a new set of surface elements every time ablation is performed. The finite-rate oxidation model developed by Gopalan et. al, was adapted to tally surface reactions and other surface data on a per-grid cell basis. The ablation functionality was also adjusted so once the reactions have occurred, the number of reactions leading to CO formation can be converted to corner point reduction values; therefore, carbon removal is directly proportional to surface recession. We also develop robust algorithms which handle the evolution of the flow cells and solid material regions, including split cells (flow cell divided in two by a solid surface). Finally, we demonstrate our implicit chemistry model for 2D and 3D geometries by producing reaction statistics and detailed visualization of oxidation-induced material recession at the microscale.

V Arias↗
DOE OSTI2026

Mesh-based multiphysics coupling acceleration for fusion neutronics through clustering for fusion blanket applications

Accurate modeling of particle transport within fusion blankets is essential for predicting performance metrics such as heat deposition and the tritium breeding ratio (TBR). However, high-fidelity coupling of thermal fluids from computational fluid dynamics (CFD) to neutronics simulations often incurs significant computational costs due to the complexity of surface intersection calculations in Monte Carlo codes. This paper presents an accelerated multiphysics coupling method for neutronics that utilizes hierarchical agglomerative clustering to map complex material property distributions to a neutronics model. Implemented within the fusion reactor design and assessment (FREDA) framework, the method leverages existing Python packages to automate the creation of clustered geometries for OpenMC. The approach is demonstrated on a sector model of an ARC-class tokamak with an immersion molten salt blanket, and an simple geometry with varying isotopic concentrations. Results show that the clustering method significantly reduces computational burden without compromising fidelity, providing a foundation for agile iteration of neutronics simulations involving multiple coupled material properties.

Bae, Jin Whan [ORNL] (ORCID:0000000326548907)↗
DOE OSTI2024

A First-Principles Approach to Modeling Surface Site Stabilities on Multimetallic Catalysts

The study of multimetallic alloys and the multitude of possible surface compositions have sparked a tremendous interest in engineering low-cost materials with high activity and selectivity in heterogeneous catalysis. Multimetallic systems provide complementary functionalities and an unprecedented tunability when designing catalyst formulations. However, due to their immense structural and compositional complexity, the investigation and identification of an optimal catalyst is a tedious and time-consuming process, both experimentally and theoretically. Therefore, theoretical design principles are highly desirable to accelerate the screening of catalyst structures across the vast compositional space. In this paper, we introduce a simple and general model for predicting the site stability of multimetallic surfaces and nanoparticles, which is based on physical principles. The model requires only a small set of density functional theory (DFT) calculations of metal atom binding energies on monometallic and dilute alloy surface slabs to optimize the parameters in the simple model. The resulting model allows for the quantification of the stability of any particular atom site in any conceivable chemical environment across a wide range of morphologies, sizes, and arrangements by interpolating the derived parameters from a monometallic system to a completely diluted alloyed system. Herein, we demonstrate the robustness of the model across an extensive data set of transition metal alloy surfaces and 147-atoms cuboctahedral nanoparticles (NPs) composed of IrRhRu and PtPdRu. In conclusion, our approach yields mean absolute errors of ≈0.15 (IrRhRu), 0.20 (PtPdRu), 0.19 (IrRhRu NP), and 0.26 (PtPdRu NP) eV relative to site binding energies calculated using DFT.

36 MATERIALS SCIENCE↗
NASA NTRS2019

Titan's Ionospheric Chemistry, Fullerenes, Oxygen, Galactic Cosmic Rays and the Formation of Exobiological Molecules on and within its Surfaces and Lakes

We discuss the formation of aerosols within Titan's thermosphere-ionosphere and the different chemical pathways. Negative ion measurements by the Cassini Plasma Spectrometer (CAPS) Electron Spectrometer (ELS) give evidence for formation of unsaturated anion carbon chains, while positive ion measurements of the Cassini Ion Neutral Mass Spectrometer (INMS) indicate formation of more aromatic cation hydrocarbons. There is presently no direct observational evidence for large neutral molecule growth in Titan's thermosphere-ionosphere. The hydrocarbon cations are expected to form Polycyclic Aromatic Hydrocarbons (PAH), those with the addition of nitrogen being called PAHNs. We theorize anion carbon chains can eventually become long enough to fold into fullerene C(60,70) carbon shells, of various charge states. Based on laboratory data the fullerenes can trap incoming O(sup +) magnetospheric ions that have relatively high energy collisions with the fullerenes and, once trapped, protect the oxygen atom from Titan's reducing thermosphere-ionosphere. The fullerenes can form into larger onion fullerenes and condense into larger embryo aerosols (i.e., m/q > 10,000 amu/q anions as observed by CAPS/ELS) eventually falling onto Titan's surface and precipitating to the bottom of its hydrocarbon lakes. Molecule production composed of H, C, N is known to occur in Titan's atmosphere with energy input from the magnetosphere, solar UV, and deeppenetrating irradiation from galactic cosmic rays (GCR). Space radiation effects by GCR irradiation of Titan's surface and lakes can lead to the manufacture of exobiological molecules with oxygen as the new ingredient. We have developed a model of galactic cosmic ray irradiation of Titan's atmosphere, surface, subsurface and bottoms of Titan lakes. GCR would provide further energy for processing of the aerosols into more complex organic forms such as tholins and precursor molecules for amino acids. A second process called hydrolysis then converts the precursor molecules into amino acids. Hydrolysis is provided via meteor impacts with size > 10 km and cryovolcanism both which can produce liquid water on Titan's surface for episodic periods > several 100 to 1000 years. Our model shows that GCR secondary particles can penetrate ~ 100 m below the ice surface (including the bottom of Titan's less dense hydrocarbon lakes ~ 150 m depths) and produce chemically significant dosages over very long timescales ~ 450 Myrs. The GCR model is combined with laboratory data from experiments in which dry methyl ices were irradiated to doses producing prebiotic amino acids such as glycine. The model calculations show glycine can form to ~ 2.5 ppb levels near the surface after ~450 Myrs of GCR proton irradiation and potentially to 5 ppb if heavy-ion GCRs up through Fe are included. If such molecules were detected, this would not only confirm this model but indicate that life forms different from ours may not be required.

Edward C. Sittler Jr↗
NASA NTRS2019

Understanding the Impacts of Soil Moisture Initial Conditions on NWP in the Context of Land-Atmosphere Coupling

The role of soil moisture in NWP has gained more attention in recent years, as studies have demonstrated impacts of land surface states on ambient weather from diurnal to seasonal scales. However, soil moisture initialization approaches in coupled models remain quite diverse in terms of their complexity and observational roots, while assessment using bulk forecast statistics can be simplistic and misleading. In this study, a suite of soil moisture initialization approaches is used to generate short-term coupled forecasts over the U.S. Southern Great Plains using NASA’s Land Information System (LIS) and NASA Unified WRF (NU-WRF) modeling systems. This includes a wide range of currently used initialization approaches, including soil moisture derived from ‘off-the-shelf’ products such as atmospheric models and land data assimilation systems, high-resolution land surface model spinups, and satellite-based soil moisture products from SMAP. Results indicate that the spread across initialization approaches can be quite large in terms of soil moisture conditions and spatial resolution, and that SMAP performs well in terms of heterogeneity and temporal dynamics when compared against high resolution land surface model and in-situ soil moisture estimates. Case studies are analyzed using the local land-atmosphere coupling (LoCo) framework that relies on integrated assessment of soil moisture, surface flux, boundary layer, and ambient weather, with results highlighting the critical role of inherent model background biases. In addition, simultaneous assessment of land vs. atmospheric initial conditions in an integrated, process-level fashion can help address the question of whether improvements in traditional NWP verification statistics are achieved for the right reasons.

Southern Great Plains↗
DOE OSTI2023

A Novel Method for Diagnosing Land–Atmosphere Coupling Sensitivity in a Single-Column Model

The response of boundary layer properties and cloudiness to changes in surface evaporative fraction (EF) is investigated in a single-column model to quantify the locally coupled impact of subgrid surface variations on the atmosphere during summer. Sensitive coupling days are defined when the model atmosphere exhibits large variations across a range of EFs centered on the analyzed value. Coupling sensitivity exists as both positive feedback (cloudiness increases with EF) and negative feedback (clouds increase with decreasing EF) regimes. The positive regime manifests in shallow convection situations, which are capped by a strengthened inversion and subsidence, restricting the vertical extent of convection to just above the boundary layer. Surfaces with larger EF (greater surface latent heat flux) can inject more moisture into the vertically confined system, lowering the cloud base and an increasing cloud liquid water path (LWP). Negative feedback regimes tend to manifest when large-scale deep convection, such as from mesoscale convective systems and fronts, is advected through the domain, where convection strengthens over surfaces with a lower EF (greater surface sensible heat flux). The invigoration of these systems by the land surface leads to an increase in LWP through strengthened updrafts and stronger coupling between the boundary layer and the free atmosphere. These results apply in the absence of heterogeneity-induced mesoscale circulations, providing a one-dimensional dynamical perspective on the effect of surface heterogeneity. Finally, this study provides a framework of intermediate complexity, lying between parcel theory and high-resolution coupled land–atmosphere modeling, and therefore isolates the relevant first-order processes in land–atmosphere interactions.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2020

Titan's Ionospheric Chemistry, Fullerenes, Oxygen, Galactic Cosmic Rays and the Formation of Exobiological Molecules on and Within Its Surfaces and Lakes

We discuss the formation of aerosols within Titan's thermosphere-ionosphere and the different chemical pathways. Negative ion measurements by the Cassini Plasma Spectrometer (CAPS) Electron Spectrometer (ELS) give evidence for formation of unsaturated anion carbon chains, while positive ion measurements of the Cassini Ion Neutral Mass Spectrometer (INMS) indicate formation of more aromatic cation hydrocarbons. There is presently no direct observational evidence for large neutral molecule growth in Titan's thermosphere-ionosphere. The hydrocarbon cations are expected to form Polycyclic Aromatic Hydrocarbons (PAHs), those with the addition of nitrogen being called PAHNs. We theorize anion carbon chains can eventually become long enough to fold into fullerene C60,70 carbon shells, of various charge states. Based on laboratory data the fullerenes can trap incoming O+ magnetospheric ions that have relatively high energy collisions with the fullerenes and, once trapped, protect the oxygen atom from Titan's reducing thermosphere-ionosphere. The fullerenes can form into larger onion fullerenes and condense into larger embryo aerosols (i.e., m/q (mass-to-charge ratio) greater than 10,000 amu/q (atomic mass unit-to-charge ratio) anions as observed by CAPS/ELS) eventually falling onto Titan's surface and precipitating to the bottom of its hydrocarbon lakes. Molecule production composed of H, C, N is known to occur in Titan's atmosphere with energy input from the magnetosphere, solar UV (ultraviolet), and deep-penetrating irradiation from galactic cosmic rays (GCR). Space radiation effects by GCR irradiation of Titan's surface and lakes can lead to the manufacture of exobiological molecules with oxygen as the new ingredient. We have developed a model of galactic cosmic ray irradiation of Titan's atmosphere, surface, subsurface and bottoms of Titan lakes. GCR would provide further energy for processing of the aerosols into more complex organic forms such as tholins and precursor molecules for amino acids. A second process called hydrolysis then converts the precursor molecules into amino acids. Hydrolysis is provided via meteor impacts with size greater than 10 kilometers and cryovolcanism both which can produce liquid water on Titan's surface for episodic periods more than several 100 to 1000 years. Our model shows that GCR secondary particles can penetrate ~100 meters below the ice surface (including the bottom of Titan's less dense hydrocarbon lakes ~150-meter depths) and produce chemically significant dosages over very long timescales ~450 million years. The GCR model is combined with laboratory data from experiments in which dry methyl ices were irradiated to doses producing prebiotic amino acids such as glycine. The model calculations show glycine can form to ~2.5 parts-per-billion levels near the surface after ~450 million years of GCR proton irradiation and potentially to 5 parts-per-billion if heavy-ion GCRs up through Fe are included. If such molecules were detected, this would not only confirm this model but indicate that life forms different from ours may not be required.

Edward C. Sittler Jr↗
DOE OSTI2022

HȮ 2 + HȮ 2 : High level theory and the role of singlet channels

At low temperatures and high pressures, the HȮ 2 + HȮ 2 reaction is an important reaction in combustion. There are significant unresolved discrepancies between prior theoretical and experimental studies of this reaction. It has generally been presumed to occur as an abstraction on the triplet surface to produce H 2 O 2 + 3 O 2 . Here, we employ a combination of high-level electronic structure theory (the ANL0 composite method or multi-reference methods as appropriate), sophisticated transition state theory (vibrationally adiabatic torsions, variational, and variable reaction coordinate), and master equation analyses to predict the thermal kinetics on the H 2 O 4 surface. Notably, this analysis suggests a significant branching to HȮ 3 + ȮH near 1000 K via reaction on the singlet surface. This channel does not appear to have been considered in prior combustion models. HȮ 3 itself is a metastable complex (bound by only 3 kcal mol -1 ) that rapidly dissociates to ȮH + 3 O 2 . Thus, the net reaction for this channel, HȮ 2 + HȮ 2 → ȮH + ȮH + O 2 , converts two low reactivity HȮ 2 radicals into two highly reactive ȮH radicals. The ramifications of these newly derived rate expressions are highlighted through kinetic modeling studies of H 2 , CH 3 OH, $\textit{n}$-heptane, and isooctane oxidation; all at the high pressures of relevance to combustion devices.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2025

Benchmarking Density Functional Theory Methods for Efficient Calculations of a Strongly Correlated Li 1– x Ni 1– y O 2−δ System

Transition metal oxides (TMOs), such as LiNiO 2 , are promising candidates for energy storage and electronic devices due to their unique electronic properties, exceptional physical and chemical characteristics, and ability to adopt multiple oxidation states. However, accurately predicting their properties using mean-field density functional theory (DFT) is challenging due to the presence of strongly correlated d-electrons and the complex interplay between their structural, electronic, and magnetic responses. These challenges are further exacerbated by the need to model defects, surfaces, and interfaces, which require computationally efficient, large-scale simulations. To address these issues, we carry out a benchmark study on the Li 1–x NiO 2 system, evaluating the performance of several popular functionals. Our findings demonstrate that combining SCAN functional relaxation with single-step HSE calculations provides a practical and scalable computational strategy. This approach balances accuracy and efficiency, enabling high-throughput simulations of strongly correlated TMOs and improved predictive modeling capability of TMOs for practical applications.

25 ENERGY STORAGE↗
DOE OSTI2022

Organizational Principles of Hyporheic Exchange Flow and Biogeochemical Cycling in River Networks Across Scales

Hyporheic zones increase freshwater ecosystem resilience to hydrological extremes and global environmental change. However, current conceptualizations of hyporheic exchange, residence time distributions, and the associated biogeochemical cycling in streambed sediments do not always accurately explain the hydrological and biogeochemical complexity observed in streams and rivers. Specifically, existing conceptual models insufficiently represent the coupled transport and reactivity along groundwater and surface water flow paths, the role of autochthonous organic matter in streambed biogeochemical functioning, and the feedbacks between surface-subsurface ecological processes, both within and across spatial and temporal scales. While simplified approaches to these issues are justifiable and necessary for transferability, the exclusion of important hyporheic processes from our conceptualizations can lead to erroneous conclusions and inadequate understanding and management of interconnected surface water and groundwater environments. This is particularly true at the landscape scale, where the organizational principles of spatio-temporal dynamics of hyporheic exchange flow (HEF) and biogeochemical processes remain largely uncharacterized. This article seeks to identify the most important drivers and controls of HEF and biogeochemical cycling based on a comprehensive synthesis of findings from a wide range of river systems. We use these observations to test current paradigms and conceptual models, discussing the interactions of local-to-regional hydrological, geomorphological, and ecological controls of hyporheic zone functioning. This improved conceptualization of the landscape organizational principles of drivers of HEF and biogeochemical processes from reach to catchment scales will inform future river research directions and watershed management strategies.

54 ENVIRONMENTAL SCIENCES↗