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DOE OSTI2021

A Pathway for the Development of Advanced Reactor Mechanistic Source Term Modeling and Simulation Capabilities

Source term analysis, or the estimation of the potential radionuclide release to the environment during reactor events, is a central focus of the reactor licensing process and a vital part of risk-informed reactor design approaches. A mechanistic source term (MST) analysis is designed to realistically model the release and transport of radionuclides from the source to the environment for specific scenarios, while accounting for retention or transmutation phenomena and associated uncertainties. The objective of MST analyses, in comparison to bounding or conservative source term assessments, is to provide a non-biased representation of reactor risk and improve the information available for siting, emergency planning, and reactor design decisions. In support of the advanced reactor community in its pursuit of MST analysis capabilities, this work outlines a recommended research pathway for the development of MST modeling and simulation (mod/sim) tools.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

NASA NTRS2008

An Uncertainty Structure Matrix for Models and Simulations

Software that is used for aerospace flight control and to display information to pilots and crew is expected to be correct and credible at all times. This type of software is typically developed under strict management processes, which are intended to reduce defects in the software product. However, modeling and simulation (M&S) software may exhibit varying degrees of correctness and credibility, depending on a large and complex set of factors. These factors include its intended use, the known physics and numerical approximations within the M&S, and the referent data set against which the M&S correctness is compared. The correctness and credibility of an M&S effort is closely correlated to the uncertainty management (UM) practices that are applied to the M&S effort. This paper describes an uncertainty structure matrix for M&S, which provides a set of objective descriptions for the possible states of UM practices within a given M&S effort. The columns in the uncertainty structure matrix contain UM elements or practices that are common across most M&S efforts, and the rows describe the potential levels of achievement in each of the elements. A practitioner can quickly look at the matrix to determine where an M&S effort falls based on a common set of UM practices that are described in absolute terms that can be applied to virtually any M&S effort. The matrix can also be used to plan those steps and resources that would be needed to improve the UM practices for a given M&S effort.

Green, Lawrence L.↗

DOE OSTI2019

Nanoparticle Injection Technology for Remediating Leaks of CO 2 Storage Formation (Final Report)

Leakage of a well can occur through the wellbore, the annulus between well tubing and steel casing, or on the outside of the casing. The overall goal of the project is to develop a new technology that can repair or reduce the leakage of wellbore. The new technology is based on simultaneously injecting nanoparticles electrochemically and removing some of the harmful ions in the system so the distressed cement materials can be densified and the corrosion risk of steel casing can be reduced. There were two objectives. One is the development of the injection technology for leakage repair and the other is the development of new numerical simulation models that can simulate and predict the performance of the new repair technology. An electro-migration testing unit and a in-house wellbore testing system were developed; healing agents with nanoparticles were selected, numerical models were developed to simulate the electro-migration technology, and the effectiveness of the new technology were evaluated.

42 ENGINEERING↗

DOE OSTI2019

Nanoparticle Injection Technology for Remediating Leaks of CO 2 Storage Formation (Final Technical Report)

Leakage of a well can occur through the wellbore, the annulus between well tubing and steel casing, or on the outside of the casing. The overall goal of the project is to develop a new technology that can repair or reduce the leakage of wellbore. The new technology is based on simultaneously injecting nanoparticles electrochemically and removing some of the harmful ions in the system so the distressed cement materials can be densified and the corrosion risk of steel casing can be reduced. There were two objectives. One is the development of the injection technology for leakage repair and the other is the development of new numerical simulation models that can simulate and predict the performance of the new repair technology. An electro-migration testing unit and an in-house wellbore testing system were developed; healing agents with nanoparticles were selected, numerical models were developed to simulate the electro-migration technology, and the effectiveness of the new technology was evaluated.

42 ENGINEERING↗

DOE OSTI2017

Coupling a three-dimensional subsurface flow and transport model with a land surface model to simulate stream–aquifer–land interactions (CP v1.0)

Abstract. A fully coupled three-dimensional surface and subsurface land model is developed and applied to a site along the Columbia River to simulate three-way interactions among river water, groundwater, and land surface processes. The model features the coupling of the Community Land Model version 4.5 (CLM4.5) and a massively parallel multiphysics reactive transport model (PFLOTRAN). The coupled model, named CP v1.0, is applied to a 400 m × 400 m study domain instrumented with groundwater monitoring wells along the Columbia River shoreline. CP v1.0 simulations are performed at three spatial resolutions (i.e., 2, 10, and 20 m) over a 5-year period to evaluate the impact of hydroclimatic conditions and spatial resolution on simulated variables. Results show that the coupled model is capable of simulating groundwater–river-water interactions driven by river stage variability along managed river reaches, which are of global significance as a result of over 30 000 dams constructed worldwide during the past half-century. Our numerical experiments suggest that the land-surface energy partitioning is strongly modulated by groundwater–river-water interactions through expanding the periodically inundated fraction of the riparian zone, and enhancing moisture availability in the vadose zone via capillary rise in response to the river stage change. Meanwhile, CLM4.5 fails to capture the key hydrologic process (i.e., groundwater–river-water exchange) at the site, and consequently simulates drastically different water and energy budgets. Furthermore, spatial resolution is found to significantly impact the accuracy of estimated the mass exchange rates at the boundaries of the aquifer, and it becomes critical when surface and subsurface become more tightly coupled with groundwater table within 6 to 7 meters below the surface. Inclusion of lateral subsurface flow influenced both the surface energy budget and subsurface transport processes as a result of river-water intrusion into the subsurface in response to an elevated river stage that increased soil moisture for evapotranspiration and suppressed available energy for sensible heat in the warm season. The coupled model developed in this study can be used for improving mechanistic understanding of ecosystem functioning and biogeochemical cycling along river corridors under historical and future hydroclimatic changes. The dataset presented in this study can also serve as a good benchmarking case for testing other integrated models.

58 GEOSCIENCES↗

NASA NTRS2006

Ozone Production from the 2004 North American Boreal Fires

We examine the ozone production from boreal forest fires based on a case study of wildfires in Alaska and Canada in summer 2004. The model simulations were performed with the chemistry transport model, MOZART-4, and were evaluated by comparison with a comprehensive set of aircraft measurements. In the analysis we use measurements and model simulations of carbon monoxide (CO) and ozone (O3) at the PICO-NARE station located in the Azores within the pathway of North American outflow. The modeled mixing ratios were used to test the robustness of the enhancement ratio deltaO3/deltaCO (defined as the excess O3 mixing ratio normalized by the increase in CO) and the feasibility for using this ratio in estimating the O3 production from the wildfires. Modeled and observed enhancement ratios are about 0.25 ppbv/ppbv which is in the range of values found in the literature, and results in a global net O3 production of 12.9 2 Tg O3 during summer 2004. This matches the net O3 production calculated in the model for a region extending from Alaska to the East Atlantic (9-11 Tg O3) indicating that observations at PICO-NARE representing photochemically well-aged plumes provide a good measure of the O3 production of North American boreal fires. However, net chemical loss of fire related O3 dominates in regions far downwind from the fires (e.g. Europe and Asia) resulting in a global net O3 production of 6 Tg O3 during the same time period. On average, the fires increased the O3 burden (surface-300 mbar) over Alaska and Canada during summer 2004 by about 7-9%, and over Europe by about 2-3%.

Pfister, G. G.↗

DOE OSTI2015

SECARB Initial Injection Period Reservoir Modeling Report

The Southeast Carbon Sequestration Partnership Phase III Anthropogenic Test at Citronelle Field is the United States’ largest CO 2 capture and transportation, injection, storage and monitoring project using CO 2 derived from a coal-fired power station. The project represents a U.S. Department of Energy research and development initiative designed to demonstrate deep underground injection and containment of 100,000 tonnes or more of anthropogenic-source CO 2 . A series of reservoir modeling runs will be performed during the pre-injection, injection, and post-injection phases of the project and will be used to predict plume migration and areal extent. Pressure, temperature, and downhole measurements (seismic, fluid and logging), all data collected as a part of the monitoring program, are utilized as reservoir performance parameters to tune the existing geophysical and geochemical simulation models. The ability to represent site injection activities with the produced detailed simulation models lend credence to long-term forecasts of CO 2 fate and the progress of the CO 2 plume. This report provides an assessment of the simulation model results for CO 2 injection at the Citronelle Anthropogenic Test site from the period of August 20, 2012 to August 31, 2013.

01 COAL, LIGNITE, AND PEAT↗

NASA NTRSDate not supplied

Airborne observations in support of a satellite observation-based OH product

This presentation outlines work to date analyzing airborne observations to improve a satellite observation-based hydroxyl radical (OH) column product by interrogating model chemistry processes. Anderson et al., 2023, established a machine learning method to combine satellite observations of O3, CO, NO2, HCHO, H2O, and aerosol optical depth, along with analyzed sea surface temperatures, for the prediction of tropospheric column OH (TCOH). Since the TCOH machine learning model was trained on output from the MERRA-2 GMI model simulation, we seek to identify if any model deficiencies may yield errors in the TCOH prediction. By evaluating F0AM box model simulations and neural networks trained to reproduce in situ OH concentrations, together with output reaction rates and interpretability metrics, respectively, we validate the Anderson et al. TCOH model and assess the largest contributors to uncertainties.

Hydroxyl, oxidizing capacity, troposphere, airborn↗

DOE OSTI2019

Study of Regional Climate Change Final Technical Report

Anthropogenic activity of fossil fuel and biomass burning emissions increase tropospheric aerosol concentrations causing a direct cooling effect by scattering solar radiation and thus increasing the Earth’s albedo. In addition, the aerosols can act as cloud condensation nuclei to regulate cloud droplet number and size, thereby changing both the cloud albedo, and the cloud lifetime and precipitation. Thus, the aerosol climate effect concerns intricate aerosol-cloud-radiation-precipitation interactions which are recognized to introduce the largest uncertainties in using GCMs to project future regional climate changes. The climate effects of aerosols are significant in the land regions of the Northern Hemisphere, in particular the sulfate aerosols over East Asia where significant anthropogenic SO 2 emissions have been observed and concentrations of other aerosol species are also high. The objective of the present project is to advance “modeling aerosol-cloud-climate interactions” in two areas: the aerosol-cloud microphysics interactions and model simulations of aerosol effects on regional climate with focus on East Asia. To achieve the objective, in addition to analyzing relevant observations, the project conducts and diagnoses regional and global climate model simulations. Specifically, two collaborative tasks were carried out: Task-1: Incorporating a physics-based, two-moments cloud scheme developed by J. P. Chen/National Taiwan University (NTU) into regional models (WRF and WRF-Chem) to study “aerosol-cloud microphysics interactions over eastern China and the southeast Pacific” ; for latter region, CMIP5 models exhibit distinct biases in (weaker) cloud radiative effects and (warmer) sea surface temperature. The task is conducted in collaboration with J.-P. Chen, H.-W. Xue/Peking University, and H. Liao/Institute of Atmospheric Physics; and Task-2: Diagnosis of NCAR-CESM and WRF model simulations of “aerosol climate effects” focusing on changes of circulation, precipitation and clouds over East Asia. The task is conducted in collaboration with J.-P. Chen, and I-Chun Tsai & H.-H. Hsu/Academia Sinica. For each task, several topical studies were carried out and documented in eleven (11) articles (five for Task-1 and six for Task-2), published in: J. Atmospheric Sciences (2); J. Climate (1); Climate Dynamics (3); J. Geophysical Research (2); Geophysical Research Letter (1); Int. J. Climatology (1); and Advances in Atmospheric Sciences (1). In addition, Wei-Chyung Wang (the PI) continues serving as the U. S. Chief Scientist for the joint agreement, “Climate Sciences”, between the U. S. DOE and China Ministry of Sciences and Technology (Riches et al., 2010). In this capacity, he works closely with Michael Riches/DOE (the U. S. Manager) to coordinate the scientific exchanges (visiting scientists) between the two countries. Educations (graduate students) and trainings (postdoctoral research associates) are key elements of the research project.

54 ENVIRONMENTAL SCIENCES↗

NASA NTRS1985

Development and testing of a mouse simulated space flight model

The development and testing of a mouse model for simulating some aspects of weightlessness that occur during space flight, and the carrying out of immunological flight experiments on animals was discussed. The mouse model is an antiorthostatic, hypokinetic, hypodynamic suspension model similar to the one used with rats. It is shown that this murine model yield similar results to the rat model of antiorthostatic suspension for simulating some aspects of weightlessness. It is also shown that mice suspended in this model have decreased interferon-alpha/beta production as compared to control, nonsuspended mice or to orthostatically suspended mice. It is suggested that the conditions occuring during space flight could possibly affect interferon production. The regulatory role of interferon in nonviral diseases is demonstrated including several bacterial and protozoan infections indicating the great significance of interferon in resistance to many types of infectious diseases.

Sonnenfeld, G.↗

NASA NTRS1981

Pitfalls and guidelines for the numerical evaluation of moderate-order system frequency response

The design and evaluation of a feedback control system via frequency response methods relies heavily upon numerical methods. In application, one can usually develop low order simulation models which for the most part are devoid of numerical problems. However, when complex feedback interactions, for example, between instrument control systems and their flexible mounting structure, must be evaluated, simulation models become moderate to large order and numerical problems become common. A large body of relevant numerical error analysis literature is summarized in a large language understandable to nonspecialists. The intent is to provide engineers using simulation models with an engineering feel for potential numerical problems without getting intertwined in the complexities of the associated mathematical theory. Guidelines are also provided by suggesting alternate state of the art methods which have good numerical evaluation characteristics.

Frisch, H. P.↗

DOE OSTI2023

Agent-based modeling and simulation for the circular economy: Lessons learned and path forward

Circular economy aims at decoupling human activities from resource use and creating wealth. However, many have questioned the link between increased circularity and sustainability, resulting in several methodological approaches being developed to answer that question. This article analyzes and discusses the insights gained from applying agent-based modeling and simulation to study the techno-economic and social conditions promoting circularity and sustainability. This article analyzes the benefits and limitations of this technology and discusses future methodology developments within the circular economy context. Moreover, six limits of the circular economy concept are used to interpret insights from the literature: thermodynamic limits, system boundary limits, limits posed by the physical scale of the economy, limits posed by path dependencies and lock-in, limits of governance and management, and limits of social and cultural definitions. Promising research avenues are to use this methodology with machine learning, industrial ecology methods, and detailed geographic information.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

DOE OSTI2017

WSMR FBR Modeling

A dynamic system simulation model of the WSMR Fast Burst Reactor (FBR) has been developed to simulate the time-dependent behavior of prompt burst excursions. The model combines neutron kinetics with fuel material hydrodynamics to track both fission power and the thermo-physical response of the fuel. This model is used to characterize prompt burst behavior, such as spike yield and pulse FWHM, and to serve as a time-dependent source for predicting associated FBR phenomena, such as electric field generation and atmospheric fluorescence.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NASA NTRS2012

Developments in Atmosphere Revitalization Modeling and Simulation

"NASA's Advanced Exploration Systems (AES) program is pioneering new approaches for rapidly developing prototype systems, demonstrating key capabilities, and validating operational concepts for future human missions beyond Earth orbit" (NASA 2012). These forays beyond the confines of earth's gravity will place unprecedented demands on launch systems. They must not only blast out of earth's gravity well as during the Apollo moon missions, but also launch the supplies needed to sustain a crew over longer periods for exploration missions beyond earth's moon. Thus all spacecraft systems, including those for the separation of metabolic carbon dioxide and water from a crewed vehicle, must be minimized with respect to mass, power, and volume. Emphasis is also placed on system robustness both to minimize replacement parts and ensure crew safety when a quick return to earth is not possible. Current efforts are focused on improving the current state-of-the-art systems utilizing fixed beds of sorbent pellets by evaluating structured sorbents, seeking more robust pelletized sorbents, and examining alternate bed configurations to improve system efficiency and reliability. These development efforts combine testing of sub-scale systems and multi-physics computer simulations to evaluate candidate approaches, select the best performing options, and optimize the configuration of the selected approach, which is then implemented in a full-scale integrated atmosphere revitalization test. This paper describes the development of atmosphere revitalization models and simulations. A companion paper discusses the hardware design and sorbent screening and characterization effort in support of the Atmosphere Revitalization Recovery and Environmental Monitoring (ARREM) project within the AES program.

Knox, James C.↗

NASA NTRS2018

Tropospheric Jet Response to Antarctic Ozone Depletion: An Update with Chemistry-Climate Model Initiative (CCMI) Models

The Southern Hemisphere (SH) zonal-mean circulation change in response to Antarctic ozone depletion is re-visited by examining a set of the latest model simulations archived for the Chemistry-Climate Model Initiative (CCMI) project. All models reasonably well reproduce Antarctic ozone depletion in the late 20th century. The related SH-summer circulation changes, such as a poleward intensification of westerly jet and a poleward expansion of the Hadley cell, are also well captured. All experiments exhibit quantitatively the same multi-model mean trend, irrespective of whether the ocean is coupled or prescribed. Results are also quantitatively similar to those derived from the Coupled Model Intercomparison Project phase 5 (CMIP5) high-top model simulations in which the stratospheric ozone is mostly prescribed with monthly- and zonally-averaged values. These results suggest that the ozone-hole-induced SH-summer circulation changes are robust across the models irrespective of the specific chemistry-atmosphere-ocean coupling.

chemistry-climate models↗

DOE OSTI2016

Material Protection, Accounting, and Control Technologies (MPACT): Modeling and Simulation Roadmap

The development of sustainable advanced nuclear fuel cycles is a long-term goal of the Office of Nuclear Energy’s (DOE-NE) Fuel Cycle Technologies program. The Material Protection, Accounting, and Control Technologies (MPACT) campaign is supporting research and development (R&D) of advanced instrumentation, analysis tools, and integration methodologies to meet this goal. This advanced R&D is intended to facilitate safeguards and security by design of fuel cycle facilities. The lab-scale demonstration of a virtual facility, distributed test bed, that connects the individual tools being developed at National Laboratories and university research establishments, is a key program milestone for 2020. These tools will consist of instrumentation and devices as well as computer software for modeling. To aid in framing its long-term goal, during FY16, a modeling and simulation roadmap is being developed for three major areas of investigation: (1) radiation transport and sensors, (2) process and chemical models, and (3) shock physics and assessments. For each area, current modeling approaches are described, and gaps and needs are identified.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2014

Turbulent, extreme multi-zone model for simulating flux and polarization variability in blazars

The author presents a model for variability of the flux and polarization of blazars in which turbulent plasma flowing at a relativistic speed down a jet crosses a standing conical shock. The shock compresses the plasma and accelerates electrons to energies up to γ{sub max} ≳ 10{sup 4} times their rest-mass energy, with the value of γ{sub max} determined by the direction of the magnetic field relative to the shock front. The turbulence is approximated in a computer code as many cells, each with a uniform magnetic field whose direction is selected randomly. The density of high-energy electrons in the plasma changes randomly with time in a manner consistent with the power spectral density of flux variations derived from observations of blazars. The variations in flux and polarization are therefore caused by continuous noise processes rather than by singular events such as explosive injection of energy at the base of the jet. Sample simulations illustrate the behavior of flux and linear polarization versus time that such a model produces. The variations in γ-ray flux generated by the code are often, but not always, correlated with those at lower frequencies, and many of the flares are sharply peaked. The mean degree of polarization of synchrotron radiation is higher and its timescale of variability shorter toward higher frequencies, while the polarization electric vector sometimes randomly executes apparent rotations. The slope of the spectral energy distribution exhibits sharper breaks than can arise solely from energy losses. All of these results correspond to properties observed in blazars.

79 ASTRONOMY AND ASTROPHYSICS↗

NASA NTRS2009

Modeling and Simulation of Variable Mass, Flexible Structures

The advent of the new Ares I launch vehicle has highlighted the need for advanced dynamic analysis tools for variable mass, flexible structures. This system is composed of interconnected flexible stages or components undergoing rapid mass depletion through the consumption of solid or liquid propellant. In addition to large rigid body configuration changes, the system simultaneously experiences elastic deformations. In most applications, the elastic deformations are compatible with linear strain-displacement relationships and are typically modeled using the assumed modes technique. The deformation of the system is approximated through the linear combination of the products of spatial shape functions and generalized time coordinates. Spatial shape functions are traditionally composed of normal mode shapes of the system or even constraint modes and static deformations derived from finite element models of the system. Equations of motion for systems undergoing coupled large rigid body motion and elastic deformation have previously been derived through a number of techniques [1]. However, in these derivations, the mode shapes or spatial shape functions of the system components were considered constant. But with the Ares I vehicle, the structural characteristics of the system are changing with the mass of the system. Previous approaches to solving this problem involve periodic updates to the spatial shape functions or interpolation between shape functions based on system mass or elapsed mission time. These solutions often introduce misleading or even unstable numerical transients into the system. Plus, interpolation on a shape function is not intuitive. This paper presents an approach in which the shape functions are held constant and operate on the changing mass and stiffness matrices of the vehicle components. Each vehicle stage or component finite element model is broken into dry structure and propellant models. A library of propellant models is used to describe the distribution of mass in the fuel tank or Solid Rocket Booster (SRB) case for various propellant levels. Based on the mass consumed by the liquid engine or SRB, the appropriate propellant model is coupled with the dry structure model for the stage. Then using vehicle configuration data, the integrated vehicle model is assembled and operated on by the constant system shape functions. The system mode shapes and frequencies can then be computed from the resulting generalized mass and stiffness matrices for that mass configuration. The rigid body mass properties of the vehicle are derived from the integrated vehicle model. The coupling terms between the vehicle rigid body motion and elastic deformation are also updated from the constant system shape functions and the integrated vehicle model. This approach was first used to analyze variable mass spinning beams and then prototyped into a generic dynamics simulation engine. The resulting code was tested against Crew Launch Vehicle (CLV-)class problems worked in the TREETOPS simulation package and by Wilson [2]. The Ares I System Integration Laboratory (SIL) is currently being developed at the Marshall Space Flight Center (MSFC) to test vehicle avionics hardware and software in a hardware-in-the-loop (HWIL) environment and certify that the integrated system is prepared for flight. The Ares I SIL utilizes the Ares Real-Time Environment for Modeling, Integration, and Simulation (ARTEMIS) tool to simulate the launch vehicle and stimulate avionics hardware. Due to the presence of vehicle control system filters and the thrust oscillation suppression system, which are tuned to the structural characteristics of the vehicle, ARTEMIS must incorporate accurate structural models of the Ares I launch vehicle. The ARTEMIS core dynamics simulation models the highly coupled nature of the vehicle flexible body dynamics, propellant slosh, and vehicle nozzle inertia effects combined with mass and flexible body properties that vary significant with time during the flight. All forces that act on the vehicle during flight must be simulated, including deflected engine thrust force, spatially distributed aerodynamic forces, gravity, and reaction control jet thrust forces. These forces are used to excite an integrated flexible vehicle, slosh, and nozzle dynamics model for the vehicle stack that simulates large rigid body translations and rotations along with small elastic deformations. Highly effective matrix math operations on a distributed, threaded high-performance simulation node allow ARTEMIS to retain up to 30 modes of flex for real-time simulation. Stage elements that separate from the stack during flight are propagated as independent rigid six degrees of freedom (6DOF) bodies. This paper will present the formulation of the resulting equations of motion, solutions to example problems, and describe the resulting dynamics simulation engine within ARTEMIS.

Tobbe, Patrick A.↗