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NASA NTRS2006

Exploration of OMI Products for Air Quality Applications Through Comparisons with Models and Observations

The Ozone Monitoring Instrument (OMI) on board NASA s Aura satellite was launched in July 2004, and is now providing daily global observations of total column ozone, NO2, and SO2, as well as aerosol information. Algorithms have also been developed to produce daily tropospheric ozone and NO2 products. The tropospheric ozone product reported here is a tropospheric residual computed through use of Aura Microwave Limb Sounder (MLS) ozone profile data to quantify stratospheric ozone. We are investigating the applicability of OMI products for use in air quality modeling, forecasting, and analysis. These investigations include comparison of the OMI tropospheric O3 and NO2 products with global and regional models and with lower tropospheric aircraft observations. Large-scale transport of pollution seen in the OM1 tropospheric O3 data is compared with output from NASA's Global Modeling Initiative global chemistry and transport model. On the regional scale we compare the OMI tropospheric O3 and NO2 with fields from the National Oceanic and Atmospheric Administration and Environmental Protection Agency (NOAA/EPA) operational Eta/CMAQ air quality forecasting model over the eastern United States. This 12-km horizontal resolution model output is roughly of equivalent resolution to the OMI pixel data. Correlation analysis between lower tropospheric aircraft O3 profile data taken by the University of Maryland over the Mid-Atlantic States and OMI tropospheric column mean volume mixing ratio for O3 will be presented. These aircraft data are representative of the lowest 3 kilometers of the atmosphere, the region in which much of the locally-generated and regionally-transported ozone exists.

Pickering, K. E.↗

DOE OSTI2021

Nuclear Energy Model Intercomparison Project

This document summarizes the current status and future plans of the Nuclear Model Intercomparison Project. The objectives of this project are to understand how issues central to nuclear energy are modeled in long-term capacity expansion models, to investigate how model structures and input assumptions impact projections for nuclear’s role, to refine model representations of nuclear energy, and to communicate findings to the research community and decision-makers. High-level goals are discussed for each of the four participating model groups: the U.S. Energy Information Administration (EIA), U.S. Environmental Protection Agency (EPA), Electric Power Research Institute (EPRI), and National Renewable Energy Laboratory (NREL). This document summarizes scenarios and assumptions for the model comparison, outcomes from the first workshop, and next steps.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2022

Causality guided machine learning model on wetland CH 4 emissions across global wetlands

Wetland CH 4 emissions are among the most uncertain components of the global CH 4 budget. The complex nature of wetland CH 4 processes makes it challenging to identify causal relationships for improving our understanding and predictability of CH 4 emissions. In this study, we used the flux measurements of CH 4 from eddy covariance towers (30 sites from 4 wetlands types: bog, fen, marsh, and wet tundra) to construct a causality-constrained machine learning (ML) framework to explain the regulative factors and to capture CH 4 emissions at sub-seasonal scale. We found that soil temperature is the dominant factor for CH 4 emissions in all studied wetland types. Ecosystem respiration (CO 2 ) and gross primary productivity exert controls at bog, fen, and marsh sites with lagged responses of days to weeks. Integrating these asynchronous environmental and biological causal relationships in predictive models significantly improved model performance. More importantly, modeled CH 4 emissions differed by up to a factor of 4 under a +1°C warming scenario when causality constraints were considered. These results highlight the significant role of causality in modeling wetland CH 4 emissions especially under future warming conditions, while traditional data-driven ML models may reproduce observations for the wrong reasons. Our proposed causality-guided model could benefit predictive modeling, large-scale upscaling, data gap-filling, and surrogate modeling of wetland CH 4 emissions within earth system land models.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2023

Summary of Expansions and Updates in R&D GREET ® 2023

The Greenhouse gases, Regulated Emissions, and Energy use in Technologies (GREET®) model was developed by Argonne National Laboratory (Argonne) with the support of the U.S. Department of Energy (DOE) and other federal agencies. R&D GREET is a life cycle analysis (LCA) model, structured to systematically examine the energy and environmental effects of a wide variety of transportation fuels and vehicle technologies in major transportation sectors (i.e., road, air, marine, and rail), other end-use sectors, and energy systems. Argonne has expanded and updated the model in various areas in R&D GREET 2023. This report provides a summary of the expansions and updates.

33 ADVANCED PROPULSION SYSTEMS↗

DOE OSTI2024

Potential Adoption and Benefits of Co-Optimized Multimode Engines and Fuels for U.S. Light-Duty Vehicles

Exploring a diverse portfolio of technologies for decarbonization is crucial to understanding the potential impacts of different technological solutions and their associated environmental implications. Using high-octane, high-sensitivity biofuel blends in co-optimized multimode engines can increase engine efficiency and reduce vehicle emissions. Here, the multimode engine research focuses on the benefits of light-duty vehicle engines, which can operate in multiple modes depending on the vehicle's load. Low-temperature combustion can improve efficiency and reduce emissions (such as those from oxides of nitrogen and particulate matter) during low-load operation, while spark ignition performance is maintained in high-load operation. These advanced engines can be optimized to run on blends of biobased fuels. This analysis models scenarios for potential market adoption of co-optimized multimode vehicles fueled by three different bioblendstocks: ethanol, isopropanol, and isobutanol. An integrated modeling approach is used to forecast the energy and environmental impacts of the deployment of co-optimized multimode vehicles and fuels in the light-duty sector over the 2020-to-2050 time horizon. The multidisciplinary approach combines vehicle sales modeling, system dynamics modeling of the biorefining industry, and life cycle assessment to estimate the emissions and energy benefits. The models consider market forces such as consumer preferences for vehicle attributes, biofuel supply and demand dynamics subject to biorefinery capacity build-out and bioresource constraints, and forecasted changes to the U.S. bulk energy system over time. Market adoption of co-optimized vehicles is evaluated across a wide parameter space for incremental vehicle cost and engine efficiency improvement. This analysis reveals that the deployment of co-optimized multimode fuels and vehicles results in up to a 5% reduction in annual sector-wide life cycle greenhouse gas (GHG) emissions by 2050, relative to a business-as-usual scenario, but is also indicates environmental trade-offs, such as higher life cycle water-use. Emission benefits could potentially increase beyond 2050, as the new technologies penetrate the market and gain a foothold. Results also show that, under certain circumstances, vehicles with engines co-optimized for use with high-octane, high-sensitivity biofuel blends can be cost-competitive with conventional gasoline, while reducing GHG emissions. Our modeling results indicate that co-optimized multimode fuels and engines can be strategically leveraged in tandem with electrification to decarbonize the light-duty sector. Co-optimized vehicles could play a role in the early years of the time horizon, while electric vehicles (EVs) could become more competitive in the later years, highlighting the complementary benefits of these technologies for GHG reductions.

Oke, Doris↗

DOE OSTI2025

Coupling Remote Sensing With a Process Model for the Simulation of Rangeland Carbon Dynamics

Rangelands provide significant environmental benefits through many ecosystem services, which may include soil organic carbon (SOC) sequestration. However, quantifying SOC stocks and monitoring carbon (C) fluxes in rangelands are challenging due to the considerable spatial and temporal variability tied to rangeland C dynamics as well as limited data availability. We developed the Rangeland Carbon Tracking and Management (RCTM) system to track long-term changes in SOC and ecosystem C fluxes by leveraging remote sensing inputs and environmental variable data sets with algorithms representing terrestrial C-cycle processes. Bayesian calibration was conducted using quality-controlled C flux data sets obtained from 61 Ameriflux and NEON flux tower sites from Western and Midwestern US rangelands to parameterize the model according to dominant vegetation classes (perennial and/or annual grass, grass-shrub mixture, and grass-tree mixture). The resulting RCTM system produced higher model accuracy for estimating annual cumulative gross primary productivity (GPP) (R 2 > 0.6, RMSE <390 g C m -2 ) relative to net ecosystem exchange of CO 2 (NEE) (R 2 > 0.4, RMSE <180 g C m -2 ). Model performance in estimating rangeland C fluxes varied by season and vegetation type. The RCTM captured the spatial variability of SOC stocks with R 2 = 0.6 when validated against SOC measurements across 13 NEON sites. Model simulations indicated slightly enhanced SOC stocks for the flux tower sites during the past decade, which is mainly driven by an increase in precipitation. Future efforts to refine the RCTM system will benefit from long-term network-based monitoring of vegetation biomass, C fluxes, and SOC stocks.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

Estimating Watershed Subsurface Permeability From Stream Discharge Data Using Deep Neural Networks

Subsurface permeability is a key parameter in watershed models that controls the contribution from the subsurface flow to stream flows. Since the permeability is difficult and expensive to measure directly at the spatial extent and resolution required by fully distributed watershed models, estimation through inverse modeling has had a long history in subsurface hydrology. The wide availability of stream surface flow data, compared to groundwater monitoring data, provides a new data source to infer soil and geologic properties using integrated surface and subsurface hydrologic models. As most of the existing methods have shown difficulty in dealing with highly nonlinear inverse problems, we explore the use of deep neural networks for inversion owing to their successes in mapping complex, highly nonlinear relationships. We train various deep neural network (DNN) models with different architectures to predict subsurface permeability from stream discharge hydrograph at the watershed outlet. The training data are obtained from ensemble simulations of hydrographs corresponding to an permeability ensemble using a fully-distributed, integrated surface-subsurface hydrologic model. The trained model is then applied to estimate the permeability of the real watershed using its observed hydrograph at the outlet. Our study demonstrates that the permeabilities of the soil and geologic facies that make significant contributions to the outlet discharge can be more accurately estimated from the discharge data. Their estimations are also more robust with observation errors. Compared to the traditional ensemble smoother method, DNNs show stronger performance in capturing the nonlinear relationship between permeability and stream hydrograph to accurately estimate permeability. Our study sheds new light on the value of the emerging deep learning methods in assisting integrated watershed modeling by improving parameter estimation, which will eventually reduce the uncertainty in predictive watershed models.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS2010

Current Applications of OMI Tropospheric NO2 Data for Air Quality and a Look to the Future

Ozone Monitoring Instrument (OMI) Tropospheric NO2 products are being used to enhance the ability to monitor changes in NO2 air quality, update emission inventories, and evaluate regional air quality models. Trends in tropospheric column NO2 have been examined over the eastern United States in relation to emissions changes mandated by regulatory actions. Decreases of 20 to 40 percent over the period 2005 to 2008 were noted, largely in response to major emission reductions at power plants. The OMI data have been used to identify regions in which the opposite trend has been found. We have also used OMI NO2 in efforts to improve emission inventories for NOx emissions from soil. Lightning NOx emissions have been added to CMAQ, the US Environmental Protection Agency's regional air quality model. Evaluation of the resulting NO2 columns in the model is being conducted using the OMI NO2 observations. Community Multiscale Air Quality (CMAQ) together with the OMI NO2 data comprise a valuable tool for monitoring and predicting air quality. Looking to the future, we expect that the combination of Global Ozone Monitoring Experiment-2 (GOME-2) (morning) and OMI (afternoon) data sets obtained through use of the same retrieval algorithms will substantially increase the possibility of successful integration of satellite information into regional air quality forecast models. Farther down the road, we anticipate the Geostationary Coastal and Air Pollution Events (GEO-CAPE) platform to supply data possibly on an hourly basis, allowing much more comprehensive analysis of air quality from space.

Pickering, Kenneth E.↗

DOE OSTI2023

Machine Learning Surrogates of a Fuel Matrix Degradation Process Model for Performance Assessment of a Nuclear Waste Repository

Spent nuclear fuel repository simulations are currently not able to incorporate detailed fuel matrix degradation (FMD) process models due to their computational cost, especially when large numbers of waste packages breach. The current paper uses machine learning to develop artificial neural network and k-nearest neighbor regression surrogate models that approximate the detailed FMD process model while being computationally much faster to evaluate. Further, using fuel cask temperature, dose rate, and the environmental concentrations of CO 3 2- , O 2 , Fe 2+ , and H 2 as inputs, these surrogates show good agreement with the FMD process model predictions of the UO 2 degradation rate for conditions within the range of the training data. A demonstration in a full-scale shale repository reference case simulation shows that the incorporation of the surrogate models captures local and temporal environmental effects on fuel degradation rates while retaining good computational efficiency.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2025

Summary of Expansions and Updates in R&D GREET® 2025

The research and development (R&D) version of Greenhouse gases, Regulated Emissions, and Energy use in Technologies (GREET®) model, or R&D GREET, is developed by Argonne National Laboratory (Argonne) with the support of the U.S. Department of Energy (DOE) and other federal agencies. R&D GREET is a life cycle analysis (LCA) model, structured to systematically examine the energy and environmental effects of a wide variety of transportation fuels and vehicle technologies in all transportation sub-sectors (i.e., road, air, marine, and rail) and other end-use sectors, and energy technology systems. Argonne has expanded and updated the model in many areas in R&D GREET 2025. This report provides a summary of the expansions and updates. R&D GREET is designed as an attributional LCA model, but specific consequential effects for certain pathways are included by default when they are scientifically important and/or highly policy relevant. For example, two major consequential elements – induced land use change (ILUC) for biofuels and avoided emissions for certain RNG-based pathways – are implemented by default in R&D GREET because they are highly relevant to our user base and crucial for a comprehensive evaluation of the environmental effects of these technologies. In a future version of R&D GREET, these consequential elements for biofuels and RNG could be more clearly distinguished from core attributional results. We will consider adding a highly visible toggle that would allow users to turn off or adjust these consequential impacts.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2020

Modeling the Effects of Global Change on Ecosystem Processes in a Tropical Rainforest

Ongoing land-use change and climate change in wet tropical forests can potentially drive shifts in tree species composition, representing a change in individual species within a functional group, tropical evergreen trees. The impacts on the global carbon cycle are potentially large, but unclear. We explored the differential effects of species within this functional group, in comparison with the effects of climate change, using the Century model as a research tool. Simulating effects of individual tree species on biome-level biogeochemical cycles constituted a novel application for Century. Background and Objectives: A unique, long-term, replicated field experiment containing five evergreen tree species in monodominant stands under similar environmental conditions in a Costa Rican wet forest provided data for model evaluation. Our objectives were to gain insights about this forest’s biogeochemical cycles and effects of tree species within this functional group, in comparison with climate change. Materials and Methods: We calibrated Century, using long-term meteorological, soil, and plant data from the field-based experiment. In modeling experiments, we evaluated effects on forest biogeochemistry of eight plant traits that were both observed and modeled. Climate-change simulation experiments represented two climate-change aspects observed in this region. Results: Model calibration revealed that unmodeled soil processes would be required to sustain observed P budgets. In species-traits experiments, three separate plant traits (leaf death rate, leaf C:N, and allocation to fine roots) resulted in modeled biomass C stock changes of >50%, compared with a maximum 21% change in the climate-change experiments. Conclusions: Modeled ecosystem properties and processes in Century were sensitive to changes in plant traits and nutrient limitations to productivity. Realistic model output was attainable for some species, but unusual plant traits thwarted predictions for one species. Including more plant traits and soil processes could increase realism, but less-complex models provide an accessible means for exploring plant-soil-atmosphere interactions.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1971

Fluid dynamics in flexible tubes: An application to the study of the pulmonary circulation

Based on an analysis of unsteady, viscous flow through distensible tubes, a lumped-parameter model for the dynamics of blood flow through the pulmonary vascular bed was developed. The model is nonlinear, incorporating the variation of flow resistance with transmural pressure. Solved using a hybrid computer, the model yields information concerning the time-dependent behavior of blood pressures, flow rates, and volumes in each important class of vessels in each lobe of each lung in terms of the important physical and environmental parameters. Simulations of twenty abnormal or pathological situations of interest in environmental physiology and clinical medicine were performed. The model predictions agree well with physiological data.

Kuchar, N. R.↗

NASA NTRS2010

Spacecraft Internal Acoustic Environment Modeling

Acoustic modeling can be used to identify key noise sources, determine/analyze sub-allocated requirements, keep track of the accumulation of minor noise sources, and to predict vehicle noise levels at various stages in vehicle development, first with estimates of noise sources, later with experimental data. This paper describes the implementation of acoustic modeling for design purposes by incrementally increasing model fidelity and validating the accuracy of the model while predicting the noise of sources under various conditions. During FY 07, a simple-geometry Statistical Energy Analysis (SEA) model was developed and validated using a physical mockup and acoustic measurements. A process for modeling the effects of absorptive wall treatments and the resulting reverberation environment were developed. During FY 08, a model with more complex and representative geometry of the Orion Crew Module (CM) interior was built, and noise predictions based on input noise sources were made. A corresponding physical mockup was also built. Measurements were made inside this mockup, and comparisons were made with the model and showed excellent agreement. During FY 09, the fidelity of the mockup and corresponding model were increased incrementally by including a simple ventilation system. The airborne noise contribution of the fans was measured using a sound intensity technique, since the sound power levels were not known beforehand. This is opposed to earlier studies where Reference Sound Sources (RSS) with known sound power level were used. Comparisons of the modeling result with the measurements in the mockup showed excellent results. During FY 10, the fidelity of the mockup and the model were further increased by including an ECLSS (Environmental Control and Life Support System) wall, associated closeout panels, and the gap between ECLSS wall and mockup wall. The effect of sealing the gap and adding sound absorptive treatment to ECLSS wall were also modeled and validated.

Chu, Shao-Sheng R.↗

DOE OSTI2026

Predictive Chemical Kinetic Modeling: Where We Succeed, Where We Struggle, and What Comes Next

Chemical kinetic modeling plays a foundational role in fields ranging from energy to environmental science, pharmaceuticals, and advanced materials. The past two decades have seen remarkable progress, particularly in modeling gas-phase reactions for thermochemical processes, leading to impactful industrial applications such as steam cracking and air quality management. However, new challenges are emerging. The successful development of systematic methodologies for the description of gas-phase kinetics opens the possibility to apply the same approach to the study of more challenging systems. Here, we review recent advances, including ab initio transition state theory-based master equation estimation of elementary rates, automated mechanism generation, machine-learning-assisted kinetics, and uncertainty quantification, and discuss the advances needed to apply the same methodological approach in areas such as heterogeneous catalysis, electrochemistry, liquid-phase and solid-state reactivity, and multiscale model integration. We advocate for the development of targeted tools, especially methods that go beyond empirical tuning toward first-principles-based predictions. We highlight the need for accessible software and AIaugmented workflows to democratize modeling for industry and academia alike. In this perspective, we call attention to not only what has worked but also what remains unsolved, advocating to avoid overemphasizing successes in scientific works at the expense of realism. The next decade should focus on predictive capability, physical accuracy, and community infrastructure (e.g., databases and services) to enable innovation across diverse fields. We argue that kinetic modeling, properly equipped, can accelerate discovery far beyond its traditional domains.

ab initio calculations↗

NASA NTRSDate not supplied

The Generation and Application of Paylaod Thermal Environments for a Lunar Lander Mission

In today’s space industry many organizations develop payloads or other components that will fly on a vehicle or lander developed by a different organization. This creates a challenge for the payload developers of knowing the thermal environment, including effects from the spacecraft, of their instrument because the payload engineers will not have continuous access to an up-to-date thermal model of the spacecraft. To circumvent the vehicle developer having to provide a thermal model of the spacecraft to payload developers for detailed thermal analysis, the vehicle developer can provide environmental data to the payload engineers to apply to their payload model, instead. This data must include the boundary temperatures where the payload is mounted, sink temperatures, and both incident solar and infrared thermal flux. This paper will describe the method used to generate thermal environments for payloads on the Astrobotic Lunar Lander and how those environments were applied to an example payload, the Neutron Measurement at the Lunar Surface (NMLS) instrument. This work is unique because a standard method for generating and delivering payload environments does not exist. Benefits and drawbacks of using this method will also be discussed.

Thermal Environments↗

DOE OSTI2025

The Role of Vapor Pressure Deficit in the CLM Simulated Interaction Between Urban Heat Islands and Heat Waves Over CONUS

Abstract Although both urban and rural temperatures are expected to increase under heat waves (HWs), whether the urban heat island (UHI) intensity becomes stronger under HWs remains unknown especially at the daily mean and large spatial scales. Using an urbanized land surface model, we quantify the interactions between UHIs and HWs over the Contiguous United States (CONUS). Synergistic interactions (i.e., increased UHI intensities under HWs) are observed over the eastern and western U.S. However, negative interactions are found in the Central U.S. due to the stronger inhibition of rural evapotranspiration by vapor pressure deficit (VPD) stresses. The interactions between UHIs and HWs in the Central U.S. will be further reduced along with the elevated VPD stresses in a hotter future. The results highlight the importance of properly parameterizing the sensitivity of urban and rural evapotranspiration to various environmental stresses in climate and earth system models.

Wang, Linying [National Key Laboratory of Earth Sy↗

NASA NTRS2014

Seasonal Drought Prediction in East Africa: Can National Multi-Model Ensemble Forecasts Help?

The increasing food and water demands of East Africa's growing population are stressing the region's inconsistent water resources and rain-fed agriculture. As recently as in 2011 part of this region underwent one of the worst famine events in its history. Timely and skillful drought forecasts at seasonal scale for this region can inform better water and agro-pastoral management decisions, support optimal allocation of the region's water resources, and mitigate socio-economic losses incurred by droughts. However seasonal drought prediction in this region faces several challenges. Lack of skillful seasonal rainfall forecasts; the focus of this presentation, is one of those major challenges. In the past few decades, major strides have been taken towards improvement of seasonal scale dynamical climate forecasts. The National Centers for Environmental Prediction's (NCEP) National Multi-model Ensemble (NMME) is one such state-of-the-art dynamical climate forecast system. The NMME incorporates climate forecasts from 6+ fully coupled dynamical models resulting in 100+ ensemble member forecasts. Recent studies have indicated that in general NMME offers improvement over forecasts from any single model. However thus far the skill of NMME for forecasting rainfall in a vulnerable region like the East Africa has been unexplored. In this presentation we report findings of a comprehensive analysis that examines the strength and weakness of NMME in forecasting rainfall at seasonal scale in East Africa for all three of the prominent seasons for the region. (i.e. March-April-May, July-August-September and October-November- December). Simultaneously we also describe hybrid approaches; that combine statistical approaches with NMME forecasts; to improve rainfall forecast skill in the region when raw NMME forecasts lack in skill.

Shukla, Shraddhanand↗

NASA NTRS2015

Seasonal Drought Prediction in East Africa: Can National Multi-Model Ensemble Forecasts Help?

Shukla, Shraddhanand↗