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DOE OSTI2025

Multiphysics Simulation of KRUSTY Warm Critical Experiments Using MOOSE Tools

A series of critical experiments were performed during the Kilopower Reactor Using Stirling TechnologY (KRUSTY) project, producing valuable and unique data for the validation of corresponding microreactor models. In this paper, the development of a high-fidelity multiphysics model of the KRUSTY microreactor within the MOOSE ecosystem is presented, with a focus on the microreactor configuration during the warm critical experiments. The model was established by coupling a deterministic neutronics model using the Griffin code, with a BISON thermomechanical model. The multiphysics model successfully simulated the KRUSTY 15 ¢ and 30 ¢ warm critical reactivity insertion experiments in satisfactory agreement with the experimental measurement data. In conclusion, the modeling results demonstrated the performance of MOOSE-based multiphysics tools in microreactor simulations, and spotlighted the useful applications of these tools in supporting microreactor design, qualification, and licensing activities.

KRUSTY↗

NASA NTRS1999

The Shuttle Radar Topography Mission: A Global DEM

Digital↗

DOE OSTI2023

A Processing and Analytics System for Microscopy Data Workflows: The Pycroscopy Ecosystem of Packages

Major advancements in fields as diverse as biology and quantum computing have relied on a multitude of microscopy techniques. Despite the considerable proliferation of these instruments, significant bottlenecks remain in terms of processing, analysis, storage, and retrieval of the acquired datasets. Aside from lack of file standards, individual domain-specific analysis packages are often disjoint from the underlying datasets, and thus keeping track of analysis and processing steps remains tedious for the end-user, hampering reproducibility. Here, in this study, the pycroscopy ecosystem of packages is introduced, an open-source python-based ecosystem underpinned by a common data model. The data model, termed the N-dimensional spectral imaging data format, is realized in pycroscopy's sidpy package. This package is built on top of dask arrays, thus leveraging dask array attributes, but expanding them to accelerate microscopy relevant analysis and visualization. Several examples of the use of the pycroscopy ecosystem to create workflows for data ingestion and analysis of scanning transmission electron microscopy (STEM) and scanning probe microscopy data are shown. Adoption of such standardized routines will be critical to usher in the next generation of autonomous instruments where processing, computation, and meta-data storage will be critical to overall experimental operations.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2023

A Hyperspectral Inversion Framework for Estimating Absorbing Inherent Optical Properties and Biogeochemical Parameters in Inland and Coastal Waters

The simultaneous remote estimation of biogeochemical parameters (BPs) and inherent optical properties (IOPs) from hyperspectral satellite imagery of globally distributed optically distinct inland and coastal waters is a complex, unsolved, non-unique inverse problem. To tackle this problem, we leverage a machine-learning model termed Mixture Density Networks (MDNs). MDNs outperform operational algorithms by calculating the covariance between the simultaneously estimated products. We train the MDNs on a large ( N = 8237) dataset of co-aligned, in situ measured, hyperspectral remote sensing reflectance (R rs ), BPs, and absorbing IOPs from globally representative optically distinct inland and coastal waters. The estimated IOPs include absorption due to phytoplankton (a ph ), chromophoric dissolved organic matter (a cdom ), and non-algal particles (a nap ). The estimated BPs include chlorophyll-a, total suspended solids, and phycocyanin (PC). MDNs dramatically reduce uncertainty in the retrievals, relative to operational algorithms, when using a 50/50 dataset split, where the MDNs are trained on a randomly selected half of the in situ dataset and validated on the other half. Our model is shown to have higher, or equivalent, generalization performance than the calculated operational algorithms available for all BPs and IOPs (except PC) via a leave-one-out cross-validation assessment. The MDNs are sensitive to uncertainties in the hyperspectral satellite R rs , resulting from instrument noise and atmospheric correction; there is a difference of ~37.4–62.8% (using median symmetric accuracy) between the MDNs’ estimates derived from co-located satellite-derived R rs and in situ R rs . Of the IOPs, a cdom and a nap are less sensitive to uncertainties in hyperspectral satellite imagery relative to a ph , with remote estimates of a ph exhibiting incorrect spectral shape and magnitude relative to in situ measured IOPs. Despite the uncertainties in satellite derived R rs , the spatial distributions of BPs and IOPs in MDN-derived product maps of Lake Erie and the Curonian Lagoon, based on imagery taken with the Hyperspectral Imager for the Coastal Ocean (HICO) and PRecursore Iper-Spettrale della Missione Applicativa (PRISMA), are confirmed via co-aligned in situ measurements and agree with the literature’s understanding of these well-studied regions. The consistency and accuracy of the model on HICO and PRISMA imagery, despite radiometric uncertainties, demonstrate its applicability to future hyperspectral missions, such as the Plankton, Aerosol, Cloud, ocean Ecosystem (PACE) mission, where the simultaneous estimation model will serve as a key part of phytoplankton community composition analysis.

Ryan E. O'Shea↗

DOE OSTI2023

Informing climate adaptation strategies using ecological simulation models and spatial decision support tools

Introduction: Forest landscapes offer resources and ecosystem services that are vital to the social, economic, and cultural well-being of human communities, but managing for these provisions can require socially and ecologically relevant trade-offs. We designed a spatial decision support model to reveal trade-offs and synergies between ecosystem services in a large eastern Cascade Mountain landscape in Washington State, USA. Methods: We used process-based forest landscape (LANDIS-II) and hydrology (DHSVM) models to compare outcomes associated with 100 years of simulated forest and wildfire dynamics for two management scenarios, Wildfire only and Wildfire + Treatments. We then examined the strength and spatial distribution of potential treatment effects and trends in a set of resources and ecosystem services over the simulation period. Results: We found that wildfire area burned increased over time, but some impacts could be mitigated by adaptation treatments. Treatment benefits were not limited to treated areas. Interestingly, we observed neighborhood benefits where fire spread and severity were reduced not only in treated patches but in adjacent patches and landscapes as well, creating potential synergies among some resource benefits and services. Ordinations provided further evidence for two main kinds of outcomes. Positive ecological effects of treatments were greatest in upper elevation moist and cold forests, while positive benefits to human communities were aligned with drier, low- and mid-elevation forests closer to the wildland urban interface. Discussion: Our results contribute to improved understanding of synergies and tradeoffs linked to adaptation and restoration efforts in fire-prone forests and can be used to inform management aimed at rebuilding resilient, climate-adapted landscapes.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2017

Transient dynamics of terrestrial carbon storage: Mathematical foundation and its applications

Terrestrial ecosystems have absorbed roughly 30% of anthropogenic CO 2 emissions over the past decades, but it is unclear whether this carbon (C) sink will endure into the future. Despite extensive modeling and experimental and observational studies, what fundamentally determines transient dynamics of terrestrial C storage under global change is still not very clear. Here we develop a new framework for understanding transient dynamics of terrestrial C storage through mathematical analysis and numerical experiments. Our analysis indicates that the ultimate force driving ecosystem C storage change is the C storage capacity, which is jointly determined by ecosystem C input (e.g., net primary production, NPP) and residence time. Since both C input and residence time vary with time, the C storage capacity is time-dependent and acts as a moving attractor that actual C storage chases. The rate of change in C storage is proportional to the C storage potential, which is the difference between the current storage and the storage capacity. The C storage capacity represents instantaneous responses of the land C cycle to external forcing, whereas the C storage potential represents the internal capability of the land C cycle to influence the C change trajectory in the next time step. The influence happens through redistribution of net C pool changes in a network of pools with different residence times. Moreover, this and our other studies have demonstrated that one matrix equation can replicate simulations of most land C cycle models (i.e., physical emulators). As a result, simulation outputs of those models can be placed into a three-dimensional (3-D) parameter space to measure their differences. The latter can be decomposed into traceable components to track the origins of model uncertainty. In addition, the physical emulators make data assimilation computationally feasible so that both C flux- and pool-related datasets can be used to better constrain model predictions of land C sequestration. Altogether, this new mathematical framework offers new approaches to understanding, evaluating, diagnosing, and improving land C cycle models.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2017

Evaluating the Community Land Model (CLM4.5) at a coniferous forest site in northwestern United States using flux and carbon-isotope measurements

Droughts in the western United States are expected to intensify with climate change. Thus, an adequate representation of ecosystem response to water stress in land models is critical for predicting carbon dynamics. The goal of this study was to evaluate the performance of the Community Land Model (CLM) version 4.5 against observations at an old-growth coniferous forest site in the Pacific Northwest region of the United States (Wind River AmeriFlux site), characterized by a Mediterranean climate that subjects trees to water stress each summer. CLM was driven by site-observed meteorology and calibrated primarily using parameter values observed at the site or at similar stands in the region. Key model adjustments included parameters controlling specific leaf area and stomatal conductance. Default values of these parameters led to significant underestimation of gross primary production, overestimation of evapotranspiration, and consequently overestimation of photosynthetic 13 C discrimination, reflected in reduced 13 C: 12 C ratios of carbon fluxes and pools. Adjustments in soil hydraulic parameters within CLM were also critical, preventing significant underestimation of soil water content and unrealistic soil moisture stress during summer. After calibration, CLM was able to simulate energy and carbon fluxes, leaf area index, biomass stocks, and carbon isotope ratios of carbon fluxes and pools in reasonable agreement with site observations. Overall, the calibrated CLM was able to simulate the observed response of canopy conductance to atmospheric vapor pressure deficit (VPD) and soil water content, reasonably capturing the impact of water stress on ecosystem functioning. Both simulations and observations indicate that stomatal response from water stress at Wind River was primarily driven by VPD and not soil moisture. The calibration of the Ball–Berry stomatal conductance slope ( m bb ) at Wind River aligned with findings from recent CLM experiments at sites characterized by the same plant functional type (needleleaf evergreen temperate forest), despite significant differences in stand composition and age and climatology, suggesting that CLM could benefit from a revised m bb value of 6, rather than the default value of 9, for this plant functional type. Conversely, Wind River required a unique calibration of the hydrology submodel to simulate soil moisture, suggesting that the default hydrology has a more limited applicability. Here, this study demonstrates that carbon isotope data can be used to constrain stomatal conductance and intrinsic water use efficiency in CLM, as an alternative to eddy covariance flux measurements. It also demonstrates that carbon isotopes can expose structural weaknesses in the model and provide a key constraint that may guide future model development.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2018

Genome-wide scans of selection highlight the impact of biotic and abiotic constraints in natural populations of the model grass Brachypodium distachyon

Grasses are essential plants for ecosystem functioning. Quantifying the selective pressures that act on natural variation in grass species is therefore essential regarding biodiversity maintenance. Here, in this study, we investigate the selection pressures that act on two distinct populations of the grass model Brachypodium distachyon without prior knowledge about the traits under selection. We took advantage of whole-genome sequencing data produced for 44 natural accessions of B. distachyon and used complementary genome-wide selection scans (GWSS) methods to detect genomic regions under balancing and positive selection. We show that selection is shaping genetic diversity at multiple temporal and spatial scales in this species, and affects different genomic regions across the two populations. Gene ontology annotation of candidate genes reveals that pathogens may constitute important factors of positive and balancing selection in B. distachyon. We eventually cross-validated our results with quantitative trait locus data available for leaf-rust resistance in this species and demonstrate that, when paired with classical trait mapping, GWSS can help pinpointing candidate genes for further molecular validation. Thanks to a near base-perfect reference genome and the large collection of freely available natural accessions collected across its natural range, B. distachyon appears as a prime system for studies in ecology, population genomics and evolutionary biology.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2022

Modeling methane dynamics in three wetlands in Northeastern China by using the CLM-Microbe model

Wetlands account for up to 70% of the natural source of methane (CH 4 ) in terrestrial ecosystems on a global scale. Soil microbes are the ultimate producers and biological consumers of CH 4 in wetlands. Therefore, simulating microbial mechanisms of CH 4 production and consumptionwould improve the predictability of CH 4 flux in wetland ecosystems. In this study, we applied a microbial-explicit model, the CLM-Microbe, to simulate CH 4 flux in three major natural wetlands in northeastern China. The CLM-Microbe model was able to capture the seasonal variation of gross primary productivity (GPP), dissolved organic carbon (DOC), and CH 4 flux. The CLM-Microbe model explained more than 40% of the variation in GPP and CH 4 flux across sites. Marsh wetlands had higher CH 4 flux than mountain peatlands. Ebullition dominated the CH 4 transport pathway in all three wetlands. The methanogenesis dominates while methanotroph makes a minor contribution to the CH 4 flux, making all wetlands a CH 4 source. Sensitivity analysis indicated that microbial growth and death rates are the key factors governing CH 4 emission and vegetation physiological properties (flnr) and maintenance respiration predominate GPP variation. Explicitly simulating microbial processes allows genomic information to be incorporated, laying a foundation for better predicting CH 4 dynamics under the changing environment.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2005

Comparison of Heat and Moisture Fluxes from a Modified Soil-plant-atmosphere Model with Observations from BOREAS

This study evaluates the prediction of heat and moisture fluxes from a new land surface scheme with eddy correlation data collected at the old aspen site during the Boreal Ecosystem-Atmosphere Study (BOREAS) in 1994. The model used in this study couples a multilayer vegetation model with a soil model. Inclusion of organic material in the upper soil layer is required to adequately simulate exchange between the soil and subcanopy air. Comparisons between the model and observations are discussed to reveal model misrepresentation of some aspects of the diurnal variation of subcanopy processes. Evapotranspiration

Lee, Young-Hee↗

DOE OSTI2020

SBML Level 3: an extensible format for the exchange and reuse of biological models

Systems biology has experienced dramatic growth in the number, size, and complexity of computational models. To reproduce simulation results and reuse models, researchers must exchange unambiguous model descriptions. We review the latest edition of the Systems Biology Markup Language (SBML), a format designed for this purpose. A community of modelers and software authors developed SBML Level 3 over the past decade. Its modular form consists of a core suited to representing reaction-based models and packages that extend the core with features suited to other model types including constraint-based models, reaction-diffusion models, logical network models, and rule-based models. The format leverages two decades of SBML and a rich software ecosystem that transformed how systems biologists build and interact with models. More recently, the rise of multiscale models of whole cells and organs, and new data sources such as single-cell measurements and live imaging, has precipitated new ways of integrating data with models. We provide our perspectives on the challenges presented by these developments and how SBML Level 3 provides the foundation needed to support this evolution.

59 BASIC BIOLOGICAL SCIENCES↗

NASA NTRS2000

The Shuttle Radar Topography Mission: A Global DEM

Digital topographic data are critical for a variety of civilian, commercial, and military applications. Scientists use Digital Elevation Models (DEM) to map drainage patterns and ecosystems, and to monitor land surface changes over time. The mountain-building effects of tectonics and the climatic effects of erosion can also be modeled with DEW The data's military applications include mission planning and rehearsal, modeling and simulation. Commercial applications include determining locations for cellular phone towers, enhanced ground proximity warning systems for aircraft, and improved maps for backpackers. The Shuttle Radar Topography Mission (SRTM) (Fig. 1), is a cooperative project between NASA and the National Imagery and Mapping Agency (NIMA) of the U.S. Department of Defense. The mission is designed to use a single-pass radar interferometer to produce a digital elevation model of the Earth's land surface between about 60 degrees north and south latitude. The DEM will have 30 m pixel spacing and about 15 m vertical errors.

Farr, Tom G.↗

DOE OSTI2025

Leveraging High-resolution Molecular Composition of Soil Organic Matter to Enhance Carbon Cycling Modeling

Soils store more carbon than the atmosphere and vegetation combined, yet Earth system models still struggle to predict how this vast reservoir will respond to environmental change. A central limitation is that most soil biogeochemical models represent organic matter using bulk conceptual pools or chemically homogeneous fractions, preventing direct use of rapidly expanding molecular-scale datasets. Here we develop and test a new soil decomposition framework that explicitly integrates high-resolution information on organic matter composition. First, we construct a molecularly informed litter decomposition module in which plant inputs are partitioned into five functional compound classes—carbohydrates, proteins, lignin-like aromatics, lipids, and carbonyls—using a molecular mixing model calibrated to solid-state 13 C Nuclear Magnetic Resonance (NMR) spectra. Class-specific kinetics, lignin-dependent physical protection, and substrate-driven microbial carbon use efficiency allow the module to capture metabolic tradeoffs associated with enzyme production and nutrient limitation. We then embed this litter module within a microbially explicit whole-soil model that tracks the transformation of these compound classes through particulate organic matter, dissolved organic matter, mineral-associated organic matter, and microbial biomass. High-resolution Fourier Transform Ion Cyclotron Resonance mass spectrometry (FTICR-MS) data are used to link internal pools to measurable soil organic matter fractions and to constrain key process parameters. Applications at soil-core and ecosystem scales demonstrate that the new model reproduces observed soil respiration dynamics while providing mechanistic attribution of CO 2 fluxes to specific chemical classes and pools. Compared to existing frameworks such as the Community Land Model soil biogeochemistry module and the Millennial model, our approach maintains competitive predictive skill while substantially improving interpretability and opportunities for data–model integration. This work illustrates a viable pathway for leveraging molecular-scale observations to reduce structural uncertainty in soil carbon–climate feedback projections.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Present and Future Changes in Land‐Atmosphere Coupling of Water and Energy Over Extratropical Forest Regions

Abstract Couplings between land and the near surface atmosphere are modulated by interactions between soil conditions, vegetation dynamics, turbulent fluxes, and atmospheric properties. How the land‐atmosphere coupling responds to warming and elevated CO 2 are important for understanding the land surface carbon, energy, and water cycles. In this work, we documented this coupled land‐atmosphere network based on observations and the Energy Exascale Earth System Model (E3SM) simulations over extratropical forest ecosystems. We employed a transfer entropy approach and novel network metrics to reveal patterns and strength of the land‐atmosphere coupling under historical conditions and a future high emission scenario (SSP585). We found that, in observations, the present‐day extratropical forest coupling network has high network connectivity (72%–88% of the targeted processes are coupled). E3SM reasonably captured the extratropical forest coupling network (modeled network connectivity was 81%–96%) and predicted that the coupling strength would significantly increase by 28% (±3%) under warming and elevated CO 2 conditions. Furthermore, E3SM factorial coupled experiments suggested that warming enhanced soil nitrogen mineralization favoring plant nitrogen uptake and vegetation growth were responsible for the strengthening future land‐atmosphere coupling. This work provides new metrics to analyze and document complex couplings for coupled earth system processes and highlights the important roles soil nutrient availability and biogeochemistry have on land‐atmosphere coupling.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2016

Changing Arctic Snow Cover: A Review of Recent Developments and Assessment of Future Needs for Observations, Modelling, and Impacts

Snow is a critically important and rapidly changing feature of the Arctic. However, snow-cover and snowpack conditions change through time pose challenges for measuring and prediction of snow. Plausible scenarios of how Arctic snow cover will respond to changing Arctic climate are important for impact assessments and adaptation strategies. Although much progress has been made in understanding and predicting snow-cover changes and their multiple consequences, many uncertainties remain. In this paper, we review advances in snow monitoring and modelling, and the impact of snow changes on ecosystems and society in Arctic regions. Interdisciplinary activities are required to resolve the current limitations on measuring and modelling snow characteristics through the cold season and at different spatial scales to assure human well-being, economic stability, and improve the ability to predict manage and adapt to natural hazards in the Arctic region.

climate change↗

DOE OSTI2022

Towards Digital and Performance-Based Supervisory HVAC Control Delivery

Upgrading supervisory HVAC control in commercial buildings is one of the most attractive decarbonization tools at our disposal. Modern controls are software programs and can in theory be deployed at scale and with a low up-front carbon "pulse". In practice, however, control delivery is a disjointed and inefficient process, dominated by manual handoffs of imprecise English language documents. A particularly high barrier exists between control implementation and building energy modeling (BEM) which results in control sequences typically not being tested for correctness or performance before implementation. Together with industry partners, DOE and the national labs are developing an ecosystem of tools and standards that can support fully digital performance-based control delivery workflows. This paper describes this ecosystem, which consists of three mutually supportive efforts. Semantic models of buildings and their systems enable automatic configuration and installation of control software. Platform-neutral control descriptions separate control algorithms from control platforms and enable the creation of libraries of reference control implementations. Dynamic whole-building energy-control simulation that can execute physically realistic control sequences makes it possible to test and evaluate the performance of control sequences and then directly compile them for installation and execution in control systems. In addition to digitizing and streamlining project-level control delivery, these standards and related software support benchmarking of control algorithms, both rule-based and optimization-based, and help to both advance the state of the art and to implement ratings and programs that encourage the adoption of high-performance control.

building controls↗

NASA NTRS2012

Using EO-1 Hyperion to Simulate HyspIRI Products for a Coniferous Forest: The Fraction of PAR Absorbed by Chlorophyll (fAPAR(sub chl)) and Leaf Water Content(LWC)

This paper presents development of prototype products for terrestrial ecosystems in preparation for the future imaging spectrometer planned for the Hyperspectral Infrared Imager (HyspIRI) mission. We present a successful demonstration example in a coniferous forest of two product prototypes: fraction of photosynthetically active radiation (PAR) absorbed by chlorophyll of a canopy (fAPARchl) and leaf water content (LWC), for future HyspIRI implementation at 60-m spatial resolution. For this, we used existing 30-m resolution imaging spectrometer data available from the Earth Observing One (EO-1) Hyperion satellite to simulate and prototype the level one radiometrically corrected radiance (L1R) images expected from the HyspIRI visible through shortwave infrared spectrometer. The HyspIRIlike images were atmospherically corrected to obtain surface reflectance and spectrally resampled to produce 60-m reflectance images for wavelength regions that were comparable to all seven of the MODerate resolution Imaging Spectroradiometer (MODIS) land bands. Thus, we developed MODIS-like surface reflectance in seven spectral bands at the HyspIRI-like spatial scale, which was utilized to derive fAPARchl and LWC with a coupled canopy-leaf radiative transfer model (PROSAIL2) for the coniferous forest. With this paper, we provide additional evidence that the fAPARchl product is more realistic in describing the physiologically active canopy than the traditional fAPAR parameter for the whole canopy (fAPARcanopy), and thus, it should replace it in ecosystem process models to reduce uncertainties in terrestrial carbon cycle and ecosystem studies.

Earth Observing One↗

NASA NTRS2016

B33C-0612: Evaluation of Simulated Biospheric Carbon Dioxide Fluxes and Atmospheric Concentrations Using Global in Situ Observations

Atmospheric mixing ratios of carbon dioxide (CO2) are largely controlled by anthropogenic emission sources and biospheric sources/sinks. Global biospheric fluxes of CO2 are controlled by complex processes facilitating the exchange of carbon between terrestrial ecosystems and the atmosphere. These processes which play a key role in these terrestrial ecosystem-atmosphere carbon exchanges are currently not fully understood, resulting in large uncertainties in the quantification of biospheric CO2 fluxes. Current models with these inherent deficiencies have difficulties simulating the global carbon cycle with high accuracy. We are developing a new modeling platform, GEOS-Chem-CASA by integrating the year-specific NASA-CASA (National Aeronautics and Space Administration - Carnegie Ames Stanford Approach) biosphere model with the GEOS-Chem (Goddard Earth Observation System-Chemistry) chemical transport model to improve the simulation of atmosphere-terrestrial ecosystem carbon exchange. We use NASA-CASA to explicitly represent the exchange of CO2 between terrestrial ecosystem and atmosphere by replacing the baseline GEOS-Chem land net CO2 flux and forest biomass burning CO2 emissions. We will present the estimation and evaluation of these "bottom-up" land CO2 fluxes, simulated atmospheric mixing ratios, and forest disturbance changes over the last decade. In addition, we will present our initial comparison of atmospheric column-mean dry air mole fraction of CO2 predicted by the model and those retrieved from NASA's OCO-2 (Orbiting Carbon Observatory-2) satellite instrument and model-predicted surface CO2 mixing ratios with global in situ observations. This evaluation is the first step necessary for our future work planned to constrain the estimates of biospheric carbon fluxes through "top-down" inverse modeling, which will improve our understanding of the processes controlling atmosphere-terrestrial ecosystem greenhouse gas exchanges, especially over regions which lack in situ observations.

in situ observations↗