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DOE OSTI2025

Kinetic Modeling of Secondary Organic Aerosol in a Weather-Chemistry Model: Parameterizations, Processes, and Predictions for GOAmazon

Secondary organic aerosol (SOA) forms and evolves in the atmosphere through many pathways and processes, over diverse spatial and time scales. Hence, there is a need to represent these widely-varying kinetic processes in large-scale atmospheric models to allow for accurate predictions of the abundance, properties, and impacts of SOA. In this work, we integrated a kinetic, process-level model (simpleSOM-MOSAIC) into a weather-chemistry model (WRF-Chem) to simulate the oxidation chemistry and microphysics of atmospheric SOA. simpleSOM-MOSAIC simulates multigenerational gas-phase chemistry, autoxidation reactions, heterogeneous oxidation, oligomerization, and phase-state-influenced gas/particle partitioning of SOA. As a case study, the integrated WRF-Chem-simpleSOM-MOSAIC (WC-SSM) model was used to simulate the photochemical evolution downwind of a large city (Manaus, Brazil) in the Amazon and, in turn, study the anthropogenic and biogenic interactions in an otherwise pristine environment. Consistent with previous work, we found that OA was enhanced by up to a factor of four in the urban plume due to elevated hydroxyl radical (OH) concentrations, relative to the background, and that this OA was dominated by SOA from biogenic precursors (80%). Further, in addition to accurately simulating the OA enhancement in the urban plume, the model reproduced the magnitude of the OA oxygen-to-carbon (O:C) ratio and broadly tracked the evolution of the aerosol size distribution. Our work highlights the importance of including an integrated, kinetic representation of SOA processes in an atmospheric model

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2003

Experimental Determination of Spinel/Melt, Olivine/Melt, and Pyroxene/Melt Partition Coefficients for Re, Ru, Pd, Au, and Pt

Experimental studies have identified spinels as important hosts phases for many of the highly siderophile elements (HSE). Yet experimental studies involving chromite or Cr-rich spinel have been lacking. Experimental studies of partitioning of HSEs between silicate, oxides and silicate melt are plagued by low solubilities and the presence of small metallic nuggets at oxygen fugacities relevant to magmas, which interfere with analysis of the phases of interest. We have circumvented these problems in two ways: 1) performing experiments at oxidized conditions, which are still relevant to natural systems but in which nuggets are not observed, and 2) analysis of run products with laser ablation inductively coupled plasma mass spectrometry (LA-ICP-MS), allowing a combination of high sensitivity and good spatial resolution.

Righter, K.↗

DOE OSTI2020

Entanglement properties of disordered quantum spin chains with long-range antiferromagnetic interactions

Entanglement measures are useful tools in characterizing otherwise unknown quantum phases and indicating transitions between them. Here we examine the concurrence and entanglement entropy in quantum spin chains with random long-range couplings, spatially decaying with a power-law exponent $\textit{α}$. Using the strong disorder renormalization group (SDRG) technique, we find by analytical solution of the master equation a strong disorder fixed point, characterized by a fixed point distribution of the couplings with a finite dynamical exponent, which describes the system consistently in the regime $α > \frac{1}{2}$ . A numerical implementation of the SDRG method yields a power-law spatial decay of the average concurrence, which is also confirmed by exact numerical diagonalization. However, we find that the lowest-order SDRG approach is not sufficient to obtain the typical value of the concurrence. We therefore implement a correction scheme which allows us to obtain the leading-order corrections to the random singlet state. This approach yields a power-law spatial decay of the typical value of the concurrence, which we derive both by a numerical implementation of the corrections and by analytics. Next, using numerical SDRG, the entanglement entropy (EE) is found to be logarithmically enhanced for all $\textit{α}$, corresponding to a critical behavior with an effective central charge $\textit{c}$ = ln(2), independent of $\textit{α}$. This is confirmed by an analytical derivation. Using numerical exact diagonalization (ED), we confirm the logarithmic enhancement of the EE and a weak dependence on $\textit{α}$. For a wide range of partition size $\textit{l}$, the EE fits a critical behavior with a central charge close to $\textit{c}$ = 1, which is the same as for the clean Haldane-Shastry model with a power-law-decaying interaction with $\textit{α}$ = 2. Only for small $l \ll L$, in a range which increases with the number of spins N, we find deviations which are rather consistent with the strong disorder fixed point central charge $\textit{c}$ = ln(2). Furthermore, we find using ED that the concurrence shows power-law decay, albeit with smaller power exponents than obtained by SDRG. Finally, we also present results obtained with DMRG and find agreement with ED for sufficiently small $\textit{α}$ < 2, whereas for larger $\textit{α}$ DMRG tends to underestimate the entanglement entropy and finds a faster decaying concurrence.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

DOE OSTI2023

Continental Scale Hydrostratigraphy: Basin‐Scale Testing of Alternative Data‐Driven Approaches

Abstract Integrated hydrological modeling is an effective method for understanding interactions between parts of the hydrologic cycle, quantifying water resources, and furthering knowledge of hydrologic processes. However, these models are dependent on robust and accurate datasets that physically represent spatial characteristics as model inputs. This study evaluates multiple data‐driven approaches for estimating hydraulic conductivity and subsurface properties at the continental‐scale, constructed from existing subsurface dataset components. Each subsurface configuration represents upper (unconfined) hydrogeology, lower (confined) hydrogeology, and the presence of a vertical flow barrier. Configurations are tested in two large‐scale U.S. watersheds using an integrated model. Model results are compared to observed streamflow and steady state water table depth (WTD). We provide model results for a range of configurations and show that both WTD and surface water partitioning are important indicators of performance. We also show that geology data source, total subsurface depth, anisotropy, and inclusion of a vertical flow barrier are the most important considerations for subsurface configurations. While a range of configurations proved viable, we provide a recommended Selected National Configuration 1 km resolution subsurface dataset for use in distributed large‐and continental‐scale hydrologic modeling.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2022

Spectrally Simplified Approach for Leveraging Legacy Geostationary Oceanic Observations

The use of multispectral geostationary satellites to study aquatic ecosystems improves the temporal frequency of observations and mitigates cloud obstruction, but no operational capability presently exists for the coastal and inland waters of the United States. The Advanced Baseline Imager (ABI) on the current iteration of the Geostationary Operational Environmental Satellites, termed the R Series (GOES-R), however, provides sub-hourly imagery and the opportunity to overcome this deficit and to leverage a large repository of existing GOES-R aquatic observations. The fulfillment of this opportunity is assessed herein using a spectrally simplified, two-channel aquatic algorithm consistent with ABI wave bands to estimate the diffuse attenuation coefficient for photosynthetically available radiation, K(d)(PAR). First, an in situ ABI dataset was synthesized using a globally representative dataset of above- and in-water radiometric data products. Values of K(d)(PAR) were estimated by fitting the ratio of the shortest and longest visible wave bands from the in situ ABI dataset to coincident, in situ K(d)(PAR) data products. The algorithm was evaluated based on an iterative cross-validation analysis in which 80% of the dataset was randomly partitioned for fitting and the remaining 20% was used for validation. The iteration producing the median coefficient of determination (R2) value (0.88) resulted in a root mean square difference of 0.319 m−1, or 8.5% of the range in the validation dataset. Second, coincident mid-day images of central and southern California from ABI and from the Moderate Resolution Imaging Spectroradiometer (MODIS) were compared using Google Earth Engine (GEE). GEE default ABI reflectance values were adjusted based on a near infrared signal. Matchups between the ABI and MODIS imagery indicated similar spatial variability (R2 = 0.60) between ABI adjusted blue-to-red reflectance ratio values and MODIS default diffuse attenuation coefficient for spectral downward irradiance at 490 nm, K(d)(490), values. This work demonstrates that if an operational capability to provide- ABI aquatic data products was realized, the spectral configuration of ABI would potentially support a sub-hourly, visible aquatic data product that is applicable to water-mass tracing and physical oceanography research.

Advanced Baseline Imager↗

DOE OSTI2024

Kinetic study of shock formation and particle acceleration in laser-driven quasi-parallel magnetized collisionless shocks

Quasi-parallel magnetized collisionless shocks are believed to be one of the most efficient accelerators in the universe. Compared to quasi-perpendicular shocks, quasi-parallel shocks are more difficult to form in the laboratory and to simulate because of their large spatial scales and long formation times. Our two-dimensional particle-in-cell simulations show that the early stages of quasi-parallel shock formation are achievable in experiments planned for the National Ignition Facility and that particles accelerated by diffusive shock acceleration (DSA) are expected to be observable in the experiment. Repetitive ion acceleration by crossings of the shock front, a key feature of DSA, is seen in the simulations. Other characteristic features of quasi-parallel shocks such as upstream wave excitation by energetic ions are also observed, and energy partition between the ions and the electrons in the downstream of the shock is briefly discussed.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS1996

Hierarchical and Parallelizable Direct Volume Rendering for Irregular and Multiple Grids

A general volume rendering technique is described that efficiently produces images of excellent quality from data defined over irregular grids having a wide variety of formats. Rendering is done in software, eliminating the need for special graphics hardware, as well as any artifacts associated with graphics hardware. Images of volumes with about one million cells can be produced in one to several minutes on a workstation with a 150 MHz processor. A significant advantage of this method for applications such as computational fluid dynamics is that it can process multiple intersecting grids. Such grids present problems for most current volume rendering techniques. Also, the wide range of cell sizes (by a factor of 10,000 or more), which is typical of such applications, does not present difficulties, as it does for many techniques. A spatial hierarchical organization makes it possible to access data from a restricted region efficiently. The tree has greater depth in regions of greater detail, determined by the number of cells in the region. It also makes it possible to render useful 'preview' images very quickly (about one second for one-million-cell grids) by displaying each region associated with a tree node as one cell. Previews show enough detail to navigate effectively in very large data sets. The algorithmic techniques include use of a kappa-d tree, with prefix-order partitioning of triangles, to reduce the number of primitives that must be processed for one rendering, coarse-grain parallelism for a shared-memory MIMD architecture, a new perspective transformation that achieves greater numerical accuracy, and a scanline algorithm with depth sorting and a new clipping technique.

Wilhelms, Jane↗

NASA NTRS2016

An Objective Classification of Saturn Cloud Features from Cassini ISS Images

A k -means clustering algorithm is applied to Cassini Imaging Science Subsystem continuum and methane band images of Saturn's northern hemisphere to objectively classify regional albedo features and aid in their dynamical interpretation. The procedure is based on a technique applied previously to visible- infrared images of Earth. It provides a new perspective on giant planet cloud morphology and its relationship to the dynamics and a meteorological context for the analysis of other types of simultaneous Saturn observations. The method identifies 6 clusters that exhibit distinct morphology, vertical structure, and preferred latitudes of occurrence. These correspond to areas dominated by deep convective cells; low contrast areas, some including thinner and thicker clouds possibly associated with baroclinic instability; regions with possible isolated thin cirrus clouds; darker areas due to thinner low level clouds or clearer skies due to downwelling, or due to absorbing particles; and fields of relatively shallow cumulus clouds. The spatial associations among these cloud types suggest that dynamically, there are three distinct types of latitude bands on Saturn: deep convectively disturbed latitudes in cyclonic shear regions poleward of the eastward jets; convectively suppressed regions near and surrounding the westward jets; and baro-clinically unstable latitudes near eastward jet cores and in the anti-cyclonic regions equatorward of them. These are roughly analogous to some of the features of Earth's tropics, subtropics, and midlatitudes, respectively. This classification may be more useful for dynamics purposes than the traditional belt-zone partitioning. Temporal variations of feature contrast and cluster occurrence suggest that the upper tropospheric haze in the northern hemisphere may have thickened by 2014. The results suggest that routine use of clustering may be a worthwhile complement to many different types of planetary atmospheric data analysis.

atmosphere dynamics↗

NASA NTRS2023

A Hybrid Transfer Function Procedure for Broadband Auralization Within Small Flight Vehicle Interiors

Auralization of the sound fields within flight vehicle interiors is of interest to aircraft designers considering crew and passenger ride quality. Computer models can be used to predict the filtering effects that the fuselage structure and interior volume have on the exterior sound field in order to simulate the resulting cabin interior noise. However, this can become expensive when a wide frequency range of analysis suitable for passenger auralization is desired. This is particularly the case when using deterministic modeling methods such as finite element analysis (FEA) wherein prohibitively high levels of detail and finite element discretizations are required to resolve the wavelengths at high frequencies. On the contrary, Statistical Energy Analysis (SEA), while not capturing important modal behaviors at low frequencies, is better suited for higher frequency analyses where structural and interior dynamics exhibit high modal overlap and spatially averaged physical quantities suffice. For this reason, a hybrid procedure is considered here that utilizes FE modal solutions at lower frequencies and SEA results at higher frequencies. A transfer function dataset containing the exterior to interior vibroacoustic filtering effect is calculated accordingly and subsequently stored to be used for a variety of exterior dynamic load cases. At low frequencies, the transfer function dataset detail is related to the level of FE model refinement whereas at high frequencies it functions as an equalizer array with a level of detail corresponding to the SEA subsystem partitioning scheme. The above procedure is described herein and demonstrated on a six passenger flight vehicle with eight propulsors in a hover flight condition.

auralization↗

NASA NTRS2023

A Hybrid Transfer Function Procedure for Broadband Auralization Within Small Flight Vehicle Interiors

auralization↗

DOE OSTI2026

An Integrated Framework for Memory-Centric Analysis: From Trace Collection to Co-Design

The memory wall phenomenon—where advances in processor performance significantly outpace those in memory subsystems—poses a fundamental challenge for contemporary computing systems. In memory-bound applications, memory subsystem behavior dominates performance, yet existing analysis approaches present significant limitations: detailed microarchitectural simulators require days to weeks to simulate modest workloads; hardware performance counters provide only aggregate statistics that obscure temporal and spatial access patterns; and scaled simulation approaches face challenges in capturing certain behaviors that emerge at larger scales. These limitations reflect a processor-centric design philosophy increasingly misaligned with memory-bound workloads where detailed understanding of memory access patterns, cache hierarchy interactions, and contention is critical for effective optimization. This paper presents an integrated framework for memory-centric analysis that enables effective hardware-software co-design. We describe practical trace collection techniques, including hardware-assisted processor tracing with minimal overhead and portable software-based instrumentation with statistical sampling. We present multi-perspective analysis methods that examine memory behavior from temporal, sequential, spatial, and relational viewpoints, revealing distinct optimization opportunities invisible in aggregate metrics. We detail an architectural modeling framework that uses sampled traces with temporal interpolation and confidence-based filtering to evaluate cache and memory configurations. Evaluation on representative benchmarks demonstrates that this framework achieves practical accuracy (L2 cache errors of 2.64\%, confidence-filtered L3 errors of 9.92\%, bandwidth errors of 7.33\%) while providing substantial speedup (26.8×) over cycle-accurate simulation, enabling rapid design space exploration. We demonstrate how this integrated framework enables systematic identification of both hardware optimizations (memory controller tuning, bank partitioning, NUMA configuration) and software optimizations (data layout restructuring, prefetching strategies, memory-aware scheduling). Through this comprehensive treatment of the memory-centric analysis pipeline—from trace collection through architectural modeling to co-design application—we provide researchers and practitioners with practical techniques for addressing memory bottlenecks in contemporary computing systems.

Gajaria, Dhruv Mayur↗

NASA NTRS2005

Studying the Diurnal Cycle of Convection Using a TRMM-Calibrated Infrared Rain Algorithm

The development of a satellite infrared (IR) technique for estimating convective and stratiform rainfall and its application in studying the diurnal variability of rainfall on a global scale is presented. The Convective-Stratiform Technique (CST), calibrated by coincident, physically retrieved rain rates from the Tropical Rainfall Measuring Mission (TRMM) Precipitation Radar (PR), is applied over the global tropics. The technique makes use of the IR data from the TRMM Visible/Infrared Scanner (VIRS) before application to global geosynchronous satellite data. The calibrated CST technique has the advantages of high spatial resolution (4 km), filtering of nonraining cirrus clouds, and the stratification of the rainfall into its convective and stratiform components, the last being important for the calculation of vertical profiles of latent heating. The diurnal cycle of rainfall, as well as the division between convective and Stratiform rainfall will be presented. The technique is validated using available data sets and compared to other global rainfall products such as Global Precipitation Climatology Project (GPCP) IR product, calibrated with TRMM Microwave Imager (TMI) data. Results from five years of PR data will show the global-tropical partitioning of convective and stratiform rainfall.

Negri, Andrew J.↗

NASA NTRS2004

Studying the Diurnal Cycle of Convection Using a TRMM-Calibrated Infrared Rain Algorithm

The development of a satellite infrared (IR) technique for estimating convective and stratiform rainfall and its application in studying the diurnal variability of rainfall on a global scale is presented. The Convective-Stratiform Technique (CST), calibrated by coincident, physically retrieved rain rates from the Tropical Rainfall Measuring Mission (TRMM) Precipitation Radar (PR), is applied over the global tropics. The technique makes use of the IR data from the TRMM Visible/Infrared Scanner (VIRS) before application to global geosynchronous satellite data. The calibrated CST technique has the advantages of high spatial resolution (4 km), filtering of non-raining cirrus clouds, and the stratification of the rainfall into its convective and stratiform components, the last being important for the calculation of vertical profiles of latent heating. The diurnal cycle of rainfall, as well as the division between convective and stratiform rainfall will be presented. The technique is validated using available data sets and compared to other global rainfall products such as Global Precipitation Climatology Project (GPCP) IR product, calibrated with TRMM Microwave Imager (TMI) data. Results from five years of PR data will show the global-tropical partitioning of convective and stratiform rainfall.

Negri, Andrew J.↗

DOE OSTI2020

The acidity of atmospheric particles and clouds

Acidity, defined as pH, is a central component of aqueous chemistry. In the atmosphere, the acidity of condensed phases (aerosol particles, cloud water, and fog droplets) governs the phase partitioning of semivolatile gases such as HNO 3 , NH 3 , HCl, and organic acids and bases as well as chemical reaction rates. It has implications for the atmospheric lifetime of pollutants, deposition, and human health. Despite its fundamental role in atmospheric processes, only recently has this field seen a growth in the number of studies on particle acidity. Even with this growth, many fine-particle pH estimates must be based on thermodynamic model calculations since no operational techniques exist for direct measurements. Current information indicates acidic fine particles are ubiquitous, but observationally constrained pH estimates are limited in spatial and temporal coverage. Clouds and fogs are also generally acidic, but to a lesser degree than particles, and have a range of pH that is quite sensitive to anthropogenic emissions of sulfur and nitrogen oxides, as well as ambient ammonia. Historical measurements indicate that cloud and fog droplet pH has changed in recent decades in response to controls on anthropogenic emissions, while the limited trend data for aerosol particles indicate acidity may be relatively constant due to the semivolatile nature of the key acids and bases and buffering in particles. This paper reviews and synthesizes the current state of knowledge on the acidity of atmospheric condensed phases, specifically particles and cloud droplets. It includes recommendations for estimating acidity and pH, standard nomenclature, a synthesis of current pH estimates based on observations, and new model calculations on the local and global scale.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2002

Additive Runge-Kutta Schemes for Convection-Diffusion-Reaction Equations

Additive Runge-Kutta (ARK) methods are investigated for application to the spatially discretized one- dimensional convection-diffusion-reaction (CDR) equations. Accuracy, stability, conservation, and dense-output are first considered for the general case when N different Runge-Kutta methods are grouped into a single composite method. Then, implicit-explicit, (N = 2), additive Runge-Kutta (ARK(sub 2)) methods from third- to fifth-order are presented that allow for integration of stiff terms by an L-stable, stiffly-accurate explicit, singly diagonally implicit Runge-Kutta (ESDIRK) method while the nonstiff terms are integrated with a traditional explicit Runge-Kutta method (ERK). Coupling error terms of the partitioned method are of equal order to those of the elemental methods. Derived ARK(sub 2) methods have vanishing stability functions for very large values of the stiff scaled eigenvalue, z['] yields -infinity, and retain high stability efficiency in the absence of stiffness, z['] yield 0. Extrapolation-type stage- value predictors are provided based on dense-output formulae. Optimized methods minimize both leading order ARK(sub 2) error terms and Butcher coefficient magnitudes as well as maximize conservation properties. Numerical tests of the new schemes on a CDR problem show negligible stiffness leakage and near classical order convergence rates. However, tests on three simple singular-perturbation problems reveal generally predictable order reduction. Error control is best managed with a PID-controller. While results for the fifth-order method are disappointing, both the new third- and fourth-order methods are at least as efficient as existing ARK(sub 2) methods.

Kennedy, Christopher A.↗

NASA NTRS1996

Resolving Magnetic Flux Patches at the Surface of the Core

The geomagnetic field at a given epoch can be used to partition the surface of the liquid outer core into a finite number of contiguous regions in which the radial component of the magnetic flux density, B (sub r), is of one sign. These flux patches are instrumental in providing detail to surface fluid flows inferred from the changing geomagnetic field and in evaluating the validity of the frozen-flux approximation on which such inferences rely. Most of the flux patches in models of the modem field are small and enclose little flux compared to the total unsigned flux emanating from the core. To demonstrate that such patches are not required to explain the most spatially complete and accurate data presently available, those from the Magsat mission, I have constructed a smooth core field model that fits the Magsat data but does not possess small flux patches. I conclude that our present knowledge of the geomagnetic field does not allow us to resolve these features reliably at the core-mantle boundary; thus we possess less information about core flow than previously believed.

OBrien, Michael S.↗

DOE OSTI2026

Model‐Based Interpretation of Solute Exports and Carbon Partitioning During Shale Weathering in a Mountainous Hillslope

The weathering of sedimentary rocks in high-elevation catchments influences freshwater quality and the global carbon cycle. While individual biogeochemical mechanisms involved in this process are relatively well understood, quantifying their contributions to solute export and carbon fluxes under natural, transient conditions remains challenging. Here, we implement a numerical multidimensional and multiphase model to simulate coupled hydrological and biogeochemical processes in a shale-underlain, snow-dominated hillslope in the Rocky Mountains, Colorado. The model captures the dynamic interplay between soil respiration, mineral weathering, and climate-driven hydrological forcing, reproducing observed soil CO 2 dynamics, groundwater chemistry, and subsurface flow. Our results reveal that seasonal snowmelt enhances carbonate weathering by promoting the infiltration of CO 2 -rich water to depth, while pyrite oxidation is primarily sensitive to low water saturation that facilitates O 2 diffusion through the regolith. Topography modulates the spatial distribution of shale weathering, as steeper slopes enhance lateral drainage, favoring the delivery of reactants to greater depths. While shale weathering at our site acts as a transient carbon sink, with silicates and carbonates buffering acidity and promoting atmospheric CO 2 consumption (1% of soil-derived CO 2 ), the exported dissolved inorganic carbon is predominantly geogenic (∼73%). Consequently, when accounting for long-term marine carbonate precipitation. The current weathering regime represents a net source of carbon to the atmosphere. The oxidation of pyrite and petrogenic organic carbon together release approximately 0.9 mol·m −2 ·yr −1 of CO 2 . Our findings highlight the role of topography, hydroclimate, and the coupling between acid-base reactions in shaping the carbon balance and the solute exports in mountainous critical zones.

carbon cycling↗

DOE OSTI2021

Role of thermo-mechanical gyrations on the α/β interface stability in a Ti6Al4V AM alloy

Fluctuating energy distributions experienced during Additive Manufacturing yield an evolution of spatial and temporal transients within a part. In general, the in-situ monitoring of these transients is near to impossible during manufacturing. In order to then gain perspective into the impact on these localized thermo-mechanical transients on the interface stability, rapid thermo-mechanical reversals with known boundary conditions are imposed on an AM Ti6Al4V alloy which resulted in a phase transformation leading to an increased β phase stability. Our goal with this study is to comprehend the kinetics of this phase transformation with concepts of stored energy due to plastic strain accumulation and diffusion kinetics. Atom Probe Tomography is employed to study the partitioning of the solute elements across the interface. As expected, the thermo-mechanically cycled samples showed a reduced Vanadium concentration across the β phase. Finally, this concentration profile across the interface, alongside a full-width-half-max analysis, provided insight on the potential phase transformation kinetics involved in the α → β transformation subject to thermo- mechanical gyrations.

36 MATERIALS SCIENCE↗