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DOE OSTI2015

Final Report Collaborative Project. Improving the Representation of Coastal and Estuarine Processes in Earth System Models

This project aimed to improve long term global climate simulations by resolving and enhancing the representation of the processes involved in the cycling of freshwater through estuaries and coastal regions. This was a collaborative multi-institution project consisting of physical oceanographers, climate model developers, and computational scientists. It specifically targeted the DOE objectives of advancing simulation and predictive capability of climate models through improvements in resolution and physical process representation. The main computational objectives were: 1. To develop computationally efficient, but physically based, parameterizations of estuary and continental shelf mixing processes for use in an Earth System Model (CESM). 2. To develop a two-way nested regional modeling framework in order to dynamically downscale the climate response of particular coastal ocean regions and to upscale the impact of the regional coastal processes to the global climate in an Earth System Model (CESM). 3. To develop computational infrastructure to enhance the efficiency of data transfer between specific sources and destinations, i.e., a point-to-point communication capability, (used in objective 1) within POP, the ocean component of CESM.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2022

Applications of GIS and remote sensing in public participation and stakeholder engagement for watershed management

The use of Geographic Information Systems (GIS) and remote sensing technologies for the development of water quality management programs and for post-implementation assessments has increased dramatically in the past decade. This increase in adoption has been made more accessible through the interfaces of many popular software tools used in the regulation and assessment of water quality. Customized applications of these tools will increase, as ease of access and affordability of directly monitored and remotely sensed datasets improve over time. Concurrently, there is a need for inclusive participatory engagement with stakeholders to achieve solutions to current watershed management challenges. This paper explores the potential of these GIS and remote sensing datasets, tools, models, and immersive engagement technologies from other domains, for improving public participation and stakeholder engagement throughout the watershed planning process. To do so, an initial review is presented about the use of GIS and remote sensing in watershed management and its role in impairment identification, model development, and planning and implementation. Then, ways in which GIS and remote sensing can be integrated with stakeholder engagement through (1) leveraging GIS and remote sensing datasets, and (2) stakeholder engagement approaches including outreach and education, modeler-led development, and stakeholder-led involvement and feedback, are discussed. Finally, future perspectives on the potential for transforming public participation and stakeholder engagement in the watershed management process through applications of GIS and remote sensing are presented.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2024

A multiphase flow model of water droplets dielectrophoretic-induced air dehumidification phenomena

Air humidity in indoor spaces plays a critical role in human comfort and health. Dehumidification systems are used for building humidity controls, but they can take significant energy consumption, especially in geographic locations with high outdoor humidity and warm climates. Consequently, there is a growing demand for innovative dehumidification processes that consume minimal energy. Dielectrophoretic air dehumidification represents one such promising approach. However, it has not garnered significant attention due to the absence of engineering models and simulation tools capable of evaluating its performance and limitations at large-scale airflows. A new numerical multiphase CFD model, which is also experimentally validated, is developed in a customized Reacting Foam solver based on OpenFOAM® version 9. The newly developed model seeks to decrease substantial energy consumption and lower costs by leveraging the dielectrophoretic phenomenon to regulate moisture levels in the air. The solver integrates a hybrid Eulerian-Lagrangian framework to track the droplet's trajectory and growth rate while solving the continuum equations for the moist air. An electrospray produces electrically charged droplets, which grow during their in-flight trajectories as water vapor condenses onto their surfaces. The role of electrostatic forces in promoting vapor condensation within a high-gradient electrical field is investigated, and the dielectrophoretic vapor nucleation process on charged water droplets is discussed. The CFD model was validated against results from the literature and from proof-of-concept experiments conducted by the authors, which showed a 2 % air dehumidification with a single electrospray and airflow rate of 5 cubic feet per minute. The simulation results indicated that augmenting the number of electrically charged spray droplets increased the dehumidification of the air to 25 %. The initial mean droplet diameter, the orientation of the injector and relative humidity significantly influence the assessment of dehumidification. As a result, scaling up this approach to larger airflow volumes is identified as a potential future research direction.

42 ENGINEERING↗

DOE OSTI2017

A semi-empirical model for the formation and depletion of the high burnup structure in UO 2

In the rim zone of UO 2 nuclear fuel pellets, the combination of high burnup and low temperature drives a microstructural change, leading to the formation of the high burnup structure (HBS). In this work, we propose a semi-empirical model to describe the formation of the HBS, which embraces the polygonisation/recrystallization process and the depletion of intra-granular fission gas, describing them as inherently related. To this end, we per-formed grain-size measurements on samples at radial positions in which the restructuring was incomplete. Moreover, based on these new experimental data, we assume an exponential reduction of the average grain size with local effective burnup, paired with a simultaneous depletion of intra-granular fission gas driven by diffusion. The comparison with currently used models indicates the applicability of the herein developed model within integral fuel performance codes.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2018

Understanding the Twisted Structure of Amyloid Fibrils via Molecular Simulations

According to the article, accumulation and aggregation of amyloid are associated with the pathogenesis of many human diseases, such as Alzheimer’s disease and Type 2 diabetes mellitus. Therefore, a quantitative understanding of the molecular mechanisms causing different aggregated structures and biomechanical properties of amyloid fibrils could shed some light into the progression of these diseases. In this work, we develop coarse-grained molecular dynamics (CGMD) models to simulate the dynamic self-assembly of two types of amyloids (amylin and amyloid β (Aβ)). We investigate the structural and mechanical properties of different types of aggregated amyloid fibrils. Our simulations demonstrate that amyloid fibrils could result from longitudinal growth of protofilament bundles, confirming one of the hypotheses on the fibril formation. In addition, we find that the persistence length of amylin fibrils increases concurrently with their pitch length, suggesting that the bending stiffness of amylin fibrils becomes larger when the amylin fibrils are less twisted. Similar results are observed for Aβ fibrils. These findings quantify the connection between the structural and the biomechanical properties of the fibrils. The CGMD models developed in this work can be potentially used to examine efficacy of anti-aggregation drugs, which could help in developing new treatments.

Chemistry↗

DOE OSTI2022

Modeling the Joint Effects of Vegetation Characteristics and Soil Properties on Ecosystem Dynamics in a Panama Tropical Forest

Abstract In tropical forests, both vegetation characteristics and soil properties are important not only for controlling energy, water, and gas exchanges directly but also determining the competition among species, successional dynamics, forest structure and composition. However, the joint effects of the two factors have received limited attention in Earth system model development. Here we use a vegetation demographic model, the Functionally Assembled Terrestrial Ecosystem Simulator (FATES) implemented in the Energy Exascale Earth System Model (E3SM) Land Model (ELM), ELM‐FATES, to explore how plant traits and soil properties affect tropical forest growth and composition concurrently. A large ensemble of simulations with perturbed vegetation and soil hydrological parameters is conducted at the Barro Colorado Island, Panama. The simulations are compared against observed carbon, energy, and water fluxes. We find that soil hydrological parameters, particularly the scaling exponent of the soil retention curve ( B sw ), play crucial roles in controlling forest diversity, with higher B sw values (>7) favoring late successional species in competition, and lower B sw values (1 ∼ 7) promoting the coexistence of early and late successional plants. Considering the additional impact of soil properties resolves a systematic bias of FATES in simulating sensible/latent heat partitioning with repercussion on water budget and plant coexistence. A greater fraction of deeper tree roots can help maintain the dry‐season soil moisture and plant gas exchange. As soil properties are as important as vegetation parameters in predicting tropical forest dynamics, more efforts are needed to improve parameterizations of soil functions and belowground processes and their interactions with aboveground vegetation dynamics.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2021

An Automatic Processing Framework for In Situ Determination of Ecohydrological Root Water Content by Ground-Penetrating Radar

This report concerns Root water content (RWC) as a vital component in water flux in soil-plant-atmosphere continuum. Knowledge of RWC helps to better understand the root function and the soil-root interaction and improves water cycle modeling. However, due to the lack of appropriate methods, field monitoring of RWC is seriously constrained. In this study, we used ground-penetrating radar (GPR), a common geophysical technique, to characterize RWC of coarse roots noninvasively. An automatic GPR data processing framework was proposed to (1) identify hyperbolic root reflections and locate roots in GPR images and (2) extract waveform parameters from the reflected wave of identified roots. These waveform parameters were then used to establish an empirical model and a semiempirical model to determine RWC. We validated the developed models using GPR root data at three antenna center frequencies (500 MHz, 900 MHz, and 2 GHz) that were produced from simulation experiments (with RWC ranging from 70% to 150%) and field experiments in sandy soils (with RWC ranging from 66% to 144%). Our results show that both the empirical and the semiempirical models achieved a good performance in estimating RWC with similar accuracy, i.e., the prediction error [root-mean-square error (RMSE)] was less than 8% for the simulation data and 12% for the field data. For both models, the accuracy of RWC estimation was the highest when applied to 2-GHz data. This study renders a new opportunity to determine RWC under field conditions that enhances the application of GPR for root study and the understanding and modeling of ecohydrology in the rhizosphere.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2016

Parameter Estimator for Engineering Systems

This software model generates vehicle parameter sets for downstream modeling applications using real-world data. Value to users is provided through improvements to modeling activities as a result of decreases in time taken during model development and validation. Currently configured for transportation modeling activities, the software provides initial estimates for multiple fundamental vehicle parameters including mass, coefficient of drag, and tire rolling resistance using real-world drive and duty cycle information as inputs.

Source record↗

DOE OSTI2016

PEES (Parameter Estimator for Engineering Systems) [SWR-16-38]

Miller, Eric↗

DOE OSTI2025

Computational epidemiological tools for pandemic analysis, understanding, and response

This suite of software tools is being developed to enhance and analyze computational epidemiological models that incorporate realistic disease dynamics and human behavior, with the goal of supporting epidemic and pandemic response. Specifically, the tools enable data analysis, feature extraction, data synthesis, machine learning model development, and prediction of key public health outcomes, such as cases, hospitalizations, deaths, and behavioral responses, for airborne infectious diseases like COVID-19 and influenza.

Butts, David↗

DOE OSTI2022

Evaluation of Turbulence and Dispersion in Multiscale Atmospheric Simulations over Complex Urban Terrain during the Joint Urban 2003 Field Campaign

Abstract This paper evaluates the representation of turbulence and its effect on transport and dispersion within multiscale and microscale-only simulations in an urban environment. These simulations, run using the Weather Research and Forecasting Model with the addition of an immersed boundary method, predict transport and mixing during a controlled tracer release from the Joint Urban 2003 field campaign in Oklahoma City, Oklahoma. This work extends the results of a recent study through analysis of turbulence kinetic energy and turbulence spectra and their role in accurately simulating wind speed, direction, and tracer concentration. The significance and role of surface heat fluxes and use of the cell perturbation method in the numerical simulation setup are also examined. Our previous study detailed the model development necessary for our multiscale simulations, examined model skill at predicting wind speeds and tracer concentrations, and demonstrated that dynamic downscaling from mesoscale to microscale through a sequence of nested simulations can improve predictions of transport and dispersion relative to a microscale-only simulation forced by idealized meteorology. Here, predictions are compared with observations to assess qualitative agreement and statistical model skill at predicting wind speed, wind direction, tracer concentration, and turbulent kinetic energy at locations throughout the city. We also investigate the scale distribution of turbulence and the associated impact on model skill, particularly for predictions of transport and dispersion. Our results show that downscaled large-scale turbulence, which is unique to the multiscale simulations, significantly improves predictions of tracer concentrations in this complex urban environment. Significance Statement Simulations of atmospheric transport and mixing in urban environments have many applications, including pollution modeling for urban planning or informing emergency response following a hazardous release. These applications include phenomena with spatial scales spanning from millimeters to kilometers. Most simulations resolve flow only within the urban area of interest, omitting larger scales of turbulence and regional influences. This study examines a method that resolves both the small and large-scale flow features. We evaluate simulation accuracy by comparing predictions with observations from an experiment involving the release of a tracer gas in Oklahoma City, Oklahoma, with emphasis on correctly modeling turbulent fluctuations. Our results demonstrate the importance of resolving large-scale flow features when predicting transport and dispersion in urban environments.

42 ENGINEERING↗

DOE OSTI2020

Application of a Null-Space Monte Carlo Flow Model Set to the Composite Analysis Base Case Fate and Transport Modeling

The Plateau to River Groundwater Model (P2R Model) is a groundwater flow and contaminant fate and transport (F&T) simulation model used to support remedial activities conducted by CH2M HILL Plateau Remediation Company at the Hanford Site in Washington State. Figure 1-1 illustrates the P2R Model extents, discretization, and boundary conditions. The P2R Model is utilized in the Composite Analysis (CA) for the Hanford Site as the computational engine for computing F&T predictions as described in CP-60406, Hanford Site Composite Analysis Technical Approach Description: Groundwater. The model simulates contaminants of concern within the saturated zone of the uppermost aquifer beneath the Central Plateau and downgradient to the Columbia River. CP-57037, Model Package Report for the Plateau to River Model Version 8.3, documents the current version of the P2R Model including a description of the conceptual site model, model development and calibration, and limitations to the model application. The overall objective of the saturated zone modeling effort is to provide a basis for making informed remedial action decisions based on descriptions of current and expected future contaminant concentrations in groundwater at decision points within and downgradient of the Central Plateau of the Hanford Site. Specifically, the purpose of this environmental calculation is to describe the application of the hydraulic property fields and recharge parameters documented in ECF-HANFORD-20-0027, Null Space Monte Carlo Evaluation of the Plateau to River Model, to the CA flow and fate and transport simulation results to quantify the uncertainty in the simulated results due to input parameter selection. Use of numerical groundwater models is always accompanied with uncertainty in the results produced by a model because models are approximations of reality. Thus, by definition, models lack the detail to fully represent observed behavior. Use of numerical techniques, such as a NSMC analysis, can help in identifying and quantifying the potential uncertainties associated with a numerical model such as the P2R Model. The result of NSCM analysis is a set of F&T simulations that provide an estimate of the range of possible outcomes that are used to quantify the uncertainty in simulated concentrations produced using the base case simulations. The simulated concentrations from all simulations will support calculation of the uncertainty of the total dose calculated in a separate calculation.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2022

Application of a Null-Space Monte Carlo Flow Model Set to the Composite Analysis Base Case Fate and Transport Modeling

The Plateau-to-River (P2R) Model is a groundwater flow and contaminant fate and transport (F&T) simulation model used to support remedial activities conducted by Central Plateau Cleanup Company (CPCCo) at the Hanford Site in Washington State. Figure 1 illustrates the P2R Model extents, discretization, and boundary conditions. The P2R Model is utilized in the composite analysis (CA) for the Hanford Site as the computational engine for computing F&T predictions as described in CP-60406, Hanford Site Composite Analysis Technical Approach Description: Groundwater. The model simulates contaminants of concern within the saturated zone of the uppermost aquifer beneath the Central Plateau and downgradient to the Columbia River. CP-57037, Model Package Report for the Plateau to River Model Version 8.3 documents the current version of the P2R Model including a description of the conceptual site model, model development and calibration, and limitations to the model application.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2022

Predictive Contaminant Transport Simulation with P2R Model for the Composite Analysis Limited Source Sensitivity Case.

The Plateau to River (P2R) is a groundwater flow and contaminant fate and transport (F&T) simulation model used to support remedial activities conducted by the Central Plateau Cleanup Company at the Hanford Site in Washington State. Figure 1 illustrates the P2R Model extents, discretization, and boundary conditions. The P2R Model is utilized in the Composite Analysis (CA) for the Hanford Site as the computational engine for computing F&T predictions as described in CP-60406, Hanford Site Composite Analysis Technical Approach Description: Groundwater. The model simulates contaminants of concern within the saturated zone of the uppermost aquifer beneath the Central Plateau and downgradient to the Columbia River. CP-57037, Model Package Report for the Plateau to River Model Version 8.3 documents the current version of the P2R Model including a description of the conceptual site model, model development and calibration, and limitations to the model application. Simulations conducted to support the dose calculations required by the CA are documented in ECF-HANFORD-19-0119, Predictive Flow Simulation with the P2R Model for the Composite Analysis Base Case and ECF-HANFORD-19-0120, Contaminant Transport Simulation with the P2R Model for the Composite Analysis Base Case.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRS1976

Two mechanisms of rephasal of circadian rhythms in response to a 180 deg phase shift /simulated 12-hr time zone change/

A model developed by Wever (1966) is considered. The model describes the behavior of circadian rhythms in response to photoperiod phase shifts simulating time zone changes, as a function of endogenous periodicity, light intensity, and direction of phase shift. A description is given of an investigation conducted to test the model upon the deep body temperature rhythm in unrestrained subhuman primates. An evaluation is conducted regarding the applicability of the model in predicting the type and duration of desynchronization induced by simulated time zone changes as a function of endogenous periodicity.

Deroshia, C. W.↗

NASA NTRS1978

Demand modelling of passenger air travel: An analysis and extension. Volume 1: Background and summary

The framework for a model of travel demand which will be useful in predicting the total market for air travel between two cities is discussed. Variables to be used in determining the need for air transportation where none currently exists and the effect of changes in system characteristics on attracting latent demand are identified. Existing models are examined in order to provide insight into their strong points and shortcomings. Much of the existing behavioral research in travel demand is incorporated to allow the inclusion of non-economic factors, such as convenience. The model developed is characterized as a market segmentation model. This is a consequence of the strengths of disaggregation and its natural evolution to a usable aggregate formulation. The need for this approach both pedagogically and mathematically is discussed.

Jacobson, I. D.↗

NASA NTRS1982

AgRISTARS: Agriculture and resources inventory surveys through aerospace remote sensing

The rationale, objectives, participants, and approach of the AgRISTARS program are described. Progress is reported in activities related to early warning and crop condition assessment; inventory technology development (formerly foreign commodity production forecasting); yield model development; supporting research; soil moisture; renewable resources inventory; domestic crops and land cover; and conservation and pollution. Emphasis is on technological highlights.

Source record↗

NASA NTRS1985

Extended atmospheres of outer planet satellites and comets

Model analysis of the extended atmospheres of outer planet satellites and comets are discussed. Understanding the neutral hydrogen distribution in the Saturn system concentrated on assessing the spatial dependence of the lifetime of hydrogen atoms and on obtaining appropriately sorted Lyman ALPHA data from the Voyager 1 UVS instrument. Progress in the area of the extended cometary atmospheres included analysis of Pioneer Venus Layman alpha observations of Comet P/Encke with the fully refined hydrogen cloud model, development of the basic carbon and oxygen models, and planning for the Pioneer Venus UVS observations of Comets P/Giacobini-Zinner and P/Halley.

Smyth, W. H.↗