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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 1,621 records · Page 90
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Application of an Embedded Fracture and Borehole Modeling Approach to the Understanding of EGS Collab Experiment 1

EGS Collab is a series of meso-scale experiments and associated numerical simulation activities being funded by the United States Department of Energy, Geothermal Technologies Office (GTO) to investigate enhanced geothermal system processes under in-situ stress and slightly elevated temperature conditions. This project is designed to provide scientists and engineers with immediate access to impermeable rock at scales larger than possible in the laboratory, but generally smaller than those for commercial production. Immediate access to rock is provided via the existing drifts of the former Homestake Gold Mine, now operated as the Sanford Underground Research Facility in Lead, South Dakota. The objectives of the EGS Collab project are to develop well controlled fracture networks between injector and producer boreholes using normal and shear stimulation for permeability enhancement. The first experimental site was located off the West Access drift on the 4850 Level (4850 feet below ground surface) in phyllite of the Precambrian Poorman formation, and involved the creation of a fracture network comprising a combination of hydraulic and natural fractures. A second experimental site is now being considered near the battery alcove on the 4100 Level in amphibolite and rhyolite of the Yates Unit. Data generated during these experiments will be compared against predictions of a suite of computer codes specifically designed to solve problems involving coupled thermal, hydrological, geomechanical, and geochemical processes. Comparisons between experimental and numerical simulation results will provide code developers with direction for improvements and verification of process models, build confidence in the suite of available numerical tools, and ultimately identify critical future development needs for the geothermal modeling community. Moreover, conducting thorough comparisons of models, modelling approaches, measurement approaches and measured data, via the EGS Collab project, will serve to identify techniques that are most likely to succeed at the Frontier Observatory for Research in Geothermal Energy (FORGE), the GTO’s flagship EGS research effort. Experiment 1 has comprised a series of successful tests, including a long-term chilled-water circulation test, but the testbed has two atypical EGS elements. Active ventilation in the adjacent drift over a 50-year period cooled the testbed rock mass and hydraulic fracturing intersected monitoring boreholes making them conduits for fluid flow. Numerical simulations executed in support of the design of the EGS Collab Experiment 1, computed a radial temperature distribution and stress gradient orthogonal to the drift axis, resulting in the forecast of an oblong hydraulic fracture geometry, extended in the direction of the drift from the stimulation borehole. This paper describes the numerical simulation of long-term chilled-water circulation test with an embedded fracture and borehole modeling approach. The principal objective of the simulation work is show agreement between experimental observations in terms of production fluid temperatures, monitoring borehole temperatures, injection and production pressures, and tracer recoveries using a single conceptual model for the fracture network, using characterization and monitoring data generally available for EGS. A secondary objective is to improve the numerical simulation result comparisons with additional data available from the broader monitoring equipment within the testbed versus deeper, hotter, and more remote EGS. One complicating factor for comparisons between the numerical simulation results and experimental observations, is the Joule-Thomson heating associated with large pressure drops across the fracture network.

numerical simulation, embedded fractures and boreh↗
DOE OSTI2017

Combustion energy frontier research center (CEFRC) final report (August 1, 2009 – July 31, 2016)

The Combustion Energy Frontier Research Center (CEFRC) was established to tackle the single overarching grand challenge of energy sustainability, energy security and global warming: to develop a “validated, predictive, multi-scale, combustion modeling capability to optimize the design and operation of evolving fuels in advanced engines for transportation applications,” as identified in the DOE report on “Basic Energy Needs for Clean and Efficient Combustion of 21st Century Transportation Fuels”. The challenge is particularly daunting since energy conversion efficiencies and exhaust emissions are governed by coupled chemical and transport processes at multiple length scales ranging from electron excitation to molecular rearrangements to nanoscale particulate formation to turbulent fuel/air mixing. To tackle this challenge, the CEFRC assembled a world-class team of 15 principal investigators, with the objectives to: 1) develop and test theoretical models to predict elementary reaction rates, molecule thermalization rates, chemical bond dissociation energies, and nonequilibrium transport properties using quantum chemistry calculations that account for strong electron correlation and multiple electronic potential energy surfaces; 2) develop automated kinetic mechanism generation, reduction, and error control methods for predicting alternative fuel including biofuel oxidation, fuel droplet decomposition, and NOx and particulate formation; 3) validate and improve the predictions of these models by measuring ignition delay times, species profiles, flame structures, burning limits, turbulence-kinetic coupling, and NOx and soot emissions at high-pressures and near-limit conditions, by using advanced experimental diagnostic techniques including multiple laser techniques, molecular beam sampling and synchrotron photoionization, and by conducting the measurements in high-pressure shock tubes, jet-stirred and flow reactors, flame bombs, counterflow flames, and advanced-design rapid compression ignition instruments; and 4) develop a suite of validated petascale high-fidelity simulation and modeling capabilities to understand and predict chemistry-turbulence-radiation coupling for new fuels in new regimes, including the high pressure, low-temperature combustion in advanced engine and turbine designs, and 5) establish a knowledge highway between researchers and engineers in academia, national laboratories, and industry to facilitate the dissemination and exchange of knowledge on national and international levels, and enrich the talent pool and capabilities of the next generation of combustion scientists and engineers. The technical activities of the CEFRC were conducted through three Disciplinary Working Groups – Chemistry Theory, Experiment and Mechanism, and Reacting Flows, which coordinated the Center’s research on the development of combustion chemistry of Foundation Fuels (C0–C4 hydrocarbons), Alcohols, and Biodiesel through three corresponding Mechanism Thrust Groups. Such a two-dimensional coordinated and tightly interwoven research structure has been proven to be highly effective in assuring the interplay between the developments of the fundamentals of combustion science and the utilization of the various categories of fuels. The Center has accomplished the above goals over the five year period (August 1, 2009 – July 31, 2014) with appropriated funding, followed by two additional no-cost-extension (NCE) years. The research results are documented in 230 journal publications, with six legacy review papers on the study of combustion chemistry using shock tubes, flow reactors, rapid compression machines, and flames, on uncertainty quantification, and on theoretical reaction dynamics and chemical modeling of combustion. A robust outreach program complemented these PI-led research activities, consisting of: 1) a roving post-doc program comprised of a corps of Center-appointed, co- or multi-sponsored post-doctoral fellows with rotating assignments to conduct seed projects initiated by at least two PIs, in residence with these sponsoring PIs, to rapidly pursue new and high-risk, high-payoff interdisciplinary ideas; 2) an annual summer school on combustion heavily attended (~200) by senior graduate students and practicing researchers covering advanced topics on chemical kinetics, fluid mechanics, turbulent combustion, engine combustion, new technologies, etc.; 3) a robust open web-site providing Center and community information as well as the lecture videos and notes of the summer school; and 4) widely distributed biannual newsletters.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2017

Proposed Semi-Analytic Benchmark for Coupled Neutronics/Thermal-Hydraulics Feedback in Multiphysics Simulations

The past decade has seen considerable advancements in multiscale and multiphysics simulations that account for nonlinear effects of feedback between different physical processes within a single calculation. One area of particular interest has been multiphysics simulations that include both neutronics and thermal-hydraulics effects to accurately model the thermal feedback effects present in nuclear reactors. During this time, many groups have successfully modeled thermal feedback effects by coupling a variety of different types of neutron transport and thermal-hydraulic solvers together. However, formal verification and validation of these coupled code systems has proven challenging due to a lack of benchmark problems with well-characterized reference solutions. One approach is to confirm gross energy balance using bulk coolant properties (outlet temperature/enthalpy) for code verification purposes. Alternatively, code-to-code comparisons of results for a predefined reference/challenge problem have been used to establish reasonability of local results (neutron flux, heating, enthalpy rise) for various implementations, for example the VERA Core Physics Progression Problems. While community solutions are valuable for assessing the relative performance and fidelity of different implementations, they are not guaranteed to provide a measure of the absolute accuracy of a given implementation. In fact, these code-to-code comparisons can give a false sense of confidence by masking the effects of errors or approximations that are common to all of the solution methods tested. This is a particular concern when many methods derive from a common approach, such as Picard iteration. To this end, an analytical benchmark would be very valuable for verifying individual coupled physics implementations, as well as for providing a formal assessment of algorithm accuracy and sensitivity to model approximations such as mesh size and number of convergence iterations. However, creation of an analytical benchmark is difficult due to the complex nature of the eigenvalue form of the neutron transport equation (which does not permit a simple analytical solution for non-trivial cases) as well as the variety of different empirical closure relationships used in thermal-hydraulic modeling. In this paper we propose a benchmark for coupled neutronics/thermal-hydraulics simulations. The proposed benchmark overcomes the challenges associated with a multiphysics benchmark problem by using a fixed-source (rather than eigenvalue) formulation of the neutron transport equation and limiting fluid properties to the single-phase regime where the density and temperature of the coolant are related to enthalpy by a known relationship, while still preserving significant nuclear/thermal feedback effects within the simplified problem. The new benchmark is easy to simulate using existing coupled physics implementations, and allows for a direct comparison with a reference solution, as provided in this summary.

42 ENGINEERING↗
DOE OSTI2025

Ambient field seismology in critical zone hydrological sciences

Passive ambient noise monitoring is an emerging tool in environmental seismology, leveraging the ambient seismic field to assess temporal variations in shallow subsurface properties. This review focuses on the potential and challenges of using scattered coda waves from noise correlation functions to monitor critical zone dynamics. The sensitivity of seismic velocities to various environmental factors, including precipitation, snowmelt, atmospheric pressure, and groundwater fluctuations, underscores the method’s versatility. While coda waves excel in detecting subtle changes due to their scattered nature, ballistic waves provide higher spatial resolution, albeit with challenges in source stability. Advances in seismic sensing, including distributed acoustic sensing and low-cost geophone networks, have enabled high-resolution monitoring of hydrological processes, subsurface deformation, and seismic hazards. Integrating seismic data with hydrological models provides insights into water storage, pore pressure changes, and soil moisture dynamics. However, limitations in spatial resolution, calibration with ground truth data, and coupled effects between environmental factors remain key challenges. This review emphasizes the importance of interdisciplinary approaches in refining methodologies, enhancing sensor deployments, and addressing data gaps. Passive seismic monitoring offers opportunities to understand critical zone processes and their broader impacts on seismic hazards and environmental sustainability.

58 GEOSCIENCES↗
NASA NTRS1989

A mathematical model of physiological processes and its application to the study of aging

The behavior of a physiological system which, after displacement, returns by homeostatic mechanisms to its original condition can be described by a simple differential equation in which the "recovery time" is a parameter. Two such systems, which influence one another, can be linked mathematically by the use of "coupling" or "feedback" coefficients. These concepts are the basis for many mathematical models of physiological behavior, and we describe the general nature of such models. Next, we introduce the concept of a "fatal limit" for the displacement of a physiological system, and show how measures of such limits can be included in mathematical models. We show how the numerical values of such limits depend on the values of other system parameters, i.e., recovery times and coupling coefficients, and suggest ways of measuring all these parameters experimentally, for example by monitoring changes induced by X-irradiation. Next, we discuss age-related changes in these parameters, and show how the parameters of mortality statistics, such as the famous Gompertz parameters, can be derived from experimentally measurable changes. Concepts of onset-of-aging, critical or fatal limits, equilibrium value (homeostasis), recovery times and coupling constants are involved. Illustrations are given using published data from mouse and rat populations. We believe that this method of deriving survival patterns from model that is experimentally testable is unique.

Aging/physiology↗
DOE OSTI2025

Quantum Electrodynamics Coupled-Cluster at Scale: High-Performance Implementation for Complex Systems

Coupled-cluster theory (CC) is a highly accurate and versatile method for simulating complex interactions within quantum systems. The extension of CC theory to model mixed electron-photon processes with quantum electrodynamics (QED) has improved our capability to predict cavity-modified chemistry, a field where photons are used as cost-effective and eco-friendly alternatives to catalyze/inhibit chemical reactions. However, calculations with CC methods, even without incorporating QED effects, are often prohibitively expensive. Simulations of larger systems require scalable infrastructures that exist for traditional CC methods but not for QED-CC methods. As such, we present a GPU-enabled, high-performance, open-source implementation of the quantum electrodynamics coupled-cluster method with single and double excitations (QED-CCSD) within the ExaChem quantum chemistry software package. ExaChem relies on the Tensor Algebra for Many-body Methods (TAMM) infrastructure: a parallel heterogeneous tensor library designed to achieve scalable performance on modern heterogeneous supercomputing platforms. Furthermore, we discuss theoretical foundations, algorithmic details, and numerical benchmarks to showcase the larger systems that ExaChem can simulate and how the integration of photonic degrees-of-freedom alters their ground-state properties.

Basis sets↗
DOE OSTI2023

Decorrelated singlet and triplet exciton delocalization in acetylene-bridged Zn-porphyrin dimers

The controlled delocalization of molecular excitons remains an important goal towards the application of organic chromophores in processes ranging from light-initiated chemical transformations to classical and quantum information processing. In this study, we present a methodology to couple optical and magnetic spectroscopic techniques and assess the delocalization of singlet and triplet excitons in model molecular chromophores. By comparing the steady-state and time-resolved optical spectra of Zn-porphyrin monomers and weakly coupled dimers, we show that we can use the identity of substituents bound at specific positions of the macromolecules' rings to control the inter-ring delocalization of singlet excitons stemming from their B states through acetylene bridges. While broadened steady-state absorption spectra suggest the presence of delocalized B state excitons in mesityl-substituted Zn-tetraphenyl porphyrin dimers (Zn 2 U-D), we confirm this conclusion by measuring an enhanced ultrafast non-radiative relaxation from these inter-ring excitonic states to lower lying electronic states relative to their monomer. In contrast to the delocalized nature of singlet excitons, we use time-resolved EPR and ENDOR spectroscopies to show that the triplet states of the Zn-porphyrin dimers remain localized on one of the two macrocyclic sub-units. We use the analysis of EPR and ENDOR measurements on unmetallated model porphyrin monomers and dimers to support this conclusion. The results of DFT calculations also support the interpretation of localized triplet states. These results demonstrate researchers cannot conclude triplet excitons delocalize in macromolecular based on the presence of spatially extended singlet excitons, which can help in the design of chromophores for application in spin conversion and information processing technologies.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Leptonic scalars and collider signatures in a UV-complete model

We study the non-standard interactions of neutrinos with light leptonic scalars ( ϕ ) in a global ( B – L )-conserved ultraviolet (UV)-complete model. The model utilizes Type-II seesaw motivated neutrino interactions with an SU(2) L -triplet scalar, along with an additional singlet in the scalar sector. This UV-completion leads to an enriched spectrum and consequently new observable signatures. We examine the low-energy lepton flavor violation constraints, as well as the perturbativity and unitarity constraints on the model parameters. Then we lay out a search strategy for the unique signature of the model resulting from the leptonic scalars at the hadron colliders via the processes H ±± → W ± W ± ϕ and H ± → W ± ϕ for both small and large leptonic Yukawa coupling cases. We find that via these associated production processes at the HL-LHC, the prospects of doubly-charged scalar H ±± can reach up to 800 (500) GeV and 1.1 (0.8) TeV at the 2 σ (5 σ ) significance for small and large Yukawa couplings, respectively. A future 100 TeV hadron collider will further increase the mass reaches up to 3.8 (2.6) TeV and 4 (2.7) TeV, at the 2 σ (5 σ ) significance, respectively. We also demonstrate that the mass of ϕ can be determined at about 10% accuracy at the LHC for the large Yukawa coupling case even though it escapes as missing energy from the detectors.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2015

ASME V\&V challenge problem: Surrogate-based V&V

The process of verification and validation can be resource intensive. From the computational model perspective, the resource demand typically arises from long simulation run times on multiple cores coupled with the need to characterize and propagate uncertainties. In addition, predictive computations performed for safety and reliability analyses have similar resource requirements. For this reason, there is a tradeoff between the time required to complete the requisite studies and the fidelity or accuracy of the results that can be obtained. At a high level, our approach is cast within a validation hierarchy that provides a framework in which we perform sensitivity analysis, model calibration, model validation, and prediction. The evidence gathered as part of these activities is mapped into the Predictive Capability Maturity Model to assess credibility of the model used for the reliability predictions. With regard to specific technical aspects of our analysis, we employ surrogate-based methods, primarily based on polynomial chaos expansions and Gaussian processes, for model calibration, sensitivity analysis, and uncertainty quantification in order to reduce the number of simulations that must be done. The goal is to tip the tradeoff balance to improving accuracy without increasing the computational demands.

42 ENGINEERING↗
DOE OSTI2015

Lattice Boltzmann-Based Approaches for Pore-Scale Reactive Transport

Here an important geoscience and environmental applications such as geologic carbon storage, environmental remediation, and unconventional oil and gas recovery are best understood in the context of reactive flow and multicomponent transport in the subsurface environment. The coupling of chemical and microbiological reactions with hydrological and mechanical processes can lead to complex behaviors across an enormous range of spatial and temporal scales. These coupled responses are also strongly influenced by the heterogeneity and anisotropy of the geologic formations. Reactive transport processes can change the pore morphology at the pore scale, thereby leading to nonlinear interactions with advective and diffusive transport, which can strongly influence larger-scale properties such as permeability and dispersion.

58 GEOSCIENCES↗
NASA NTRS2012

Adaptive Sampling of Time Series During Remote Exploration

This work deals with the challenge of online adaptive data collection in a time series. A remote sensor or explorer agent adapts its rate of data collection in order to track anomalous events while obeying constraints on time and power. This problem is challenging because the agent has limited visibility (all its datapoints lie in the past) and limited control (it can only decide when to collect its next datapoint). This problem is treated from an information-theoretic perspective, fitting a probabilistic model to collected data and optimizing the future sampling strategy to maximize information gain. The performance characteristics of stationary and nonstationary Gaussian process models are compared. Self-throttling sensors could benefit environmental sensor networks and monitoring as well as robotic exploration. Explorer agents can improve performance by adjusting their data collection rate, preserving scarce power or bandwidth resources during uninteresting times while fully covering anomalous events of interest. For example, a remote earthquake sensor could conserve power by limiting its measurements during normal conditions and increasing its cadence during rare earthquake events. A similar capability could improve sensor platforms traversing a fixed trajectory, such as an exploration rover transect or a deep space flyby. These agents can adapt observation times to improve sample coverage during moments of rapid change. An adaptive sampling approach couples sensor autonomy, instrument interpretation, and sampling. The challenge is addressed as an active learning problem, which already has extensive theoretical treatment in the statistics and machine learning literature. A statistical Gaussian process (GP) model is employed to guide sample decisions that maximize information gain. Nonsta tion - ary (e.g., time-varying) covariance relationships permit the system to represent and track local anomalies, in contrast with current GP approaches. Most common GP models are stationary, e.g., the covariance relationships are time-invariant. In such cases, information gain is independent of previously collected data, and the optimal solution can always be computed in advance. Information-optimal sampling of a stationary GP time series thus reduces to even spacing, and such models are not appropriate for tracking localized anomalies. Additionally, GP model inference can be computationally expensive.

Thompson, David R.↗
DOE OSTI2011

Modeling Warm Dense Matter Experiments using the 3D ALE-AMR Code and the Move Toward Exascale Computing

The Neutralized Drift Compression Experiment II (NDCX II) is an induction accelerator planned for initial commissioning in 2012. The final design calls for a 3 MeV, Li+ ion beam, delivered in a bunch with characteristic pulse duration of 1 ns, and transverse dimension of order 1 mm. The NDCX II will be used in studies of material in the warm dense matter (WDM) regime, and ion beam/hydrodynamic coupling experiments relevant to heavy ion based inertial fusion energy. We discuss recent efforts to adapt the 3D ALE-AMR code to model WDM experiments on NDCX II. The code, which combines Arbitrary Lagrangian Eulerian (ALE) hydrodynamics with Adaptive Mesh Refinement (AMR), has physics models that include ion deposition, radiation hydrodynamics, thermal diffusion, anisotropic material strength with material time history, and advanced models for fragmentation. Experiments at NDCX-II will explore the process of bubble and droplet formation (two-phase expansion) of superheated metal solids using ion beams. Experiments at higher temperatures will explore equation of state and heavy ion fusion beam-to-target energy coupling efficiency. Ion beams allow precise control of local beam energy deposition providing uniform volumetric heating on a timescale shorter than that of hydrodynamic expansion. The ALE-AMR code does not have any export control restrictions and is currently running at the National Energy Research Scientific Computing Center (NERSC) at LBNL and has been shown to scale well to thousands of CPUs. New surface tension models that are being implemented and applied to WDM experiments. Some of the approaches use a diffuse interface surface tension model that is based on the advective Cahn-Hilliard equations, which allows for droplet breakup in divergent velocity fields without the need for imposed perturbations. Other methods require seeding or other methods for droplet breakup. We also briefly discuss the effects of the move to exascale computing and related computational changes on general modeling codes in fusion energy.

42 ENGINEERING↗
DOE OSTI2025

Nanomagnet shape effects on magnetic reversal in artificial spin ice

We use micromagnetic simulations to study the influence of the shape of elongated nanomagnets that vary from rectangular to elliptical shapes in an artificial spin ice array. For weakly interacting ellipselike islands, the magnetic hysteresis loops align with the Stoner-Wohlfarth model, demonstrating nearly uniform magnetization at remanence and nearly coherent rotation. As expected, nonelliptical weakly interacting islands show deviations from the model due to the curling and pinning of the magnetization at the island edge. We find that increasing interisland coupling leads to an increasingly complex magnetic reversal process due to an interplay between internal and external degrees of freedom as the shape of the islands varies. Furthermore, our results open a roadmap for tailoring systems with desired magnetic properties by choosing the appropriate nanomagnet shape.

Artificial spin ice↗
DOE OSTI2022

Development of Land‐River Two‐Way Hydrologic Coupling for Floodplain Inundation in the Energy Exascale Earth System Model

Abstract Floodplain inundation links river and land systems through significant water, sediment, and nutrient exchanges. However, these two‐way interactions between land and river are currently missing in most Earth System Models. In this study, we introduced the two‐way hydrological coupling between the land component, E3SM Land Model, and the river component, Model for Scale Adaptive River Transport, in Energy Exascale Earth System Model (E3SM) to study the impacts of floodplain inundation on land and river processes. We calibrated the river channel geometry and developed a new data‐driven inundation scheme to improve the simulation of inundation dynamics in E3SM. The new inundation scheme captures 96% of the spatial variation of inundation area in a satellite inundation product at global scale, in contrast with 7% when the default inundation scheme of E3SM was used. Global simulations including the new inundation scheme performed at resolution with and without land‐river two‐way coupling was used to quantify the impact of coupling. Comparisons show that two‐way coupling modifies the water and energy cycle in 20% of the global land cells. Specifically, riverine inundation is reduced by two‐way coupling, but inland inundation is intensified. Wetter periods are more impacted by the two‐way coupling at the global scale, while regions with different climates exhibit different sensitivities. The two‐way exchange of water between the land and river components of E3SM provides the foundation for enabling two‐way coupling of land‐river sediment and biogeochemical fluxes. These capabilities will be used to improve understanding of the interactions between water and biogeochemical cycles and their response to human perturbations.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Sorption Modeling and Verification for Off-Gas Treatment

This project was successfully executed to provide valuable adsorption data and improve a comprehensive model developed in previous work by the authors. Data obtained were used in an integrated computer program to predict the behavior of adsorption columns. The model is supported by experimental data and has been shown to predict capture of off gas similar to that evolving during the reprocessing of nuclear waste. The computer program structure contains (a) equilibrium models of off-gases with the adsorbate; (b) mass-transfer models to describe off-gas mass transfer to a particle, diffusion through the pores of the particle, and adsorption on the active sites of the particle; and (c) incorporation of these models into fixed bed adsorption modeling, which includes advection through the bed. These models are being connected with the MOOSE (Multiphysics Object-Oriented Simulation Environment) software developed at the Idaho National Laboratory through DGOSPREY (Discontinuous Galerkin Off-gas SeParation and REcoverY) computer codes developed in this project. Experiments for iodine and water adsorption have been conducted on reduced silver mordenite (Ag0Z) for single layered particles. Adsorption apparatuses have been constructed to execute these experiments over a useful range of conditions for temperatures ranging from ambient to 250°C and water dew points ranging from -69 to 19°C. Experimental results were analyzed to determine mass transfer and diffusion of these gases into the particles and to determine which models best describe the single and binary component mass transfer and diffusion processes. The experimental results were also used to demonstrate the capabilities of the comprehensive models developed to predict single-particle adsorption and transients of the adsorption-desorption processes in fixed beds. Models for adsorption and mass transfer have been developed to mathematically describe adsorption kinetics and transport via diffusion and advection processes. These models were built on a numerical framework for solving conservation law problems in one-dimensional geometries such as spheres, cylinders, and lines. Coupled with the framework are specific models for adsorption in commercial adsorbents, such as zeolites and mordenites. Utilizing this modeling approach, the authors were able to accurately describe and predict adsorption kinetic data obtained from experiments at a variety of different temperatures and gas phase concentrations. A demonstration of how these models, and framework, can be used to simulate adsorption in fixed- bed columns is provided. The CO 2 absorption work involved modeling with supportive experimental information. A dynamic model was developed to simulate CO 2 absorption using high alkaline content water solutions. The model is based upon transient mass and energy balances for chemical species commonly present in CO 2 absorption. A computer code was developed to implement CO 2 absorption with a chemical reaction model. Experiments were conducted in a laboratory scale column to determine the model parameters. The influence of geometric parameters and operating variables on CO 2 absorption was studied over a wide range of conditions. Continuing work could employ the model to control column operation and predict the absorption behavior under various input conditions and other prescribed experimental perturbations. The value of the validated models and numerical frameworks developed in this project is that they can be used to predict the sorption behavior of off-gas evolved during the reprocessing of nuclear waste and thus reduce the cost of the experiments. They can also be used to design sorption processes based on concentration limits and flow-rates determined at the plant level.

42 ENGINEERING↗
DOE OSTI2022

Physical Modeling of Coupled Thermohydraulic Behavior of Compacted MX80 Bentonite during Heating

Abstract This paper describes a tank-scale test setup and experimental methodology used to investigate coupled heat transfer and water flow processes during heating of compacted MX80 bentonite to high temperatures. Specifically, a temperature of 200°C was maintained by a cylindrical heating element at the center of a compacted bentonite layer containing an array of temperature, dielectric, and relative humidity sensors. In addition to providing an evaluation of the spatiotemporal variations in temperature, relative humidity, degree of saturation, and global volume, the coupled thermohydraulic properties of the bentonite were assessed. A wetting front was initially observed to move away from the central heater, followed by a drying process until reaching thermohydraulic equilibrium. The soil–water retention curve (SWRC) of the bentonite followed a wetting scanning path before following the primary drying path exhibiting a shift in water retention with elevated temperature. Results from the tank-scale test can be used for validation of numerical simulations of drying processes in the engineered barrier system of a high-level radioactive waste geological disposal repository and confirm that a temperature-dependent hysteretic SWRC with scanning paths is required to accurately capture the bentonite response.

Engineering↗
DOE OSTI2016

The impact of equilibrating hemispheric albedos on tropical performance in the HadGEM2-ES coupled climate model

Despite the fact that the southern hemisphere contains a far greater proportion of dark ocean than the northern hemisphere, the total amount of sunlight reflected from the hemispheres is equal. However, the majority of climate models do not adequately represent this equivalence. Here we examine the impact of equilibrating hemispheric albedos by various idealised methods in a comprehensive coupled climate model and find significant improvements in what have been considered longstanding and apparently intractable model biases. Monsoon precipitation biases almost vanish over all continental land areas, the penetration of monsoon rainfall across the Sahel and the west African monsoon “jump” become well represented, and indicators of hurricane frequency are significantly improved. The results appear not to be model specific, implying that hemispheric albedo equivalence may provide a fundamental constraint for climate models that must be satisfied if the dynamics driving these processes, in particular the strength of the Hadley cell, are to be adequately represented. Cross-equatorial energy transport is implicated as a crucial component that must be accurately modelled in coupled general circulation models. The results also suggest that the commonly used practice of prescribing sea-surface temperatures in models provides a less accurate represention of precipitation than constraining the hemispheric albedos.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2015

Reactor Pressure Vessel Integrity Assessments with the Grizzly Aging Simulation Code

Grizzly is a simulation tool being developed at Idaho National Laboratory (INL) as part of the US Department of Energy’s Light Water Reactor Sustainability program to provide improved safety assessments of systems, components, and structures in nuclear power plants subjected to age-related degradation. Its goal is to provide an improved scientific basis for decisions surrounding license renewal, which would permit operation of commercial nuclear power plants beyond 60 years. Grizzly is based on INL’s MOOSE framework, which enables multiphysics simulations in a parallel computing environment. It will address a wide variety of aging issues in nuclear power plant systems, components, and structures, modelling both the aging processes and the ability of age-degraded components to perform safely. The reactor pressure vessel (RPV) was chosen as the initial application for Grizzly. Grizzly solves tightly coupled equations of heat conduction and solid mechanics to simulate the global response of the RPV to accident conditions, and uses submodels to represent regions with pre-existing flaws. Domain integrals are used to calculate stress intensity factors on those flaws. A physically based empirical model is used to evaluate material embrittlement, and is used to evaluate whether crack growth would occur. Grizzly can represent the RPV in 2D or 3D, allowing it to evaluate effects that require higher dimensionality models to capture. Work is underway to use lower length scale models of material evolution to inform engineering models of embrittlement. This paper demonstrates an application of Grizzly to RPV failure assessment, and summarizes on-going work.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗