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All sourcesNASA NTRSDOE OSTI
NASA NTRS2016

Information Management Workflow and Tools Enabling Multiscale Modeling Within ICME Paradigm

With the increased emphasis on reducing the cost and time to market of new materials, the need for analytical tools that enable the virtual design and optimization of materials throughout their processing - internal structure - property - performance envelope, along with the capturing and storing of the associated material and model information across its lifecycle, has become critical. This need is also fueled by the demands for higher efficiency in material testing; consistency, quality and traceability of data; product design; engineering analysis; as well as control of access to proprietary or sensitive information. Fortunately, material information management systems and physics-based multiscale modeling methods have kept pace with the growing user demands. Herein, recent efforts to establish workflow for and demonstrate a unique set of web application tools for linking NASA GRC's Integrated Computational Materials Engineering (ICME) Granta MI database schema and NASA GRC's Integrated multiscale Micromechanics Analysis Code (ImMAC) software toolset are presented. The goal is to enable seamless coupling between both test data and simulation data, which is captured and tracked automatically within Granta MI®, with full model pedigree information. These tools, and this type of linkage, are foundational to realizing the full potential of ICME, in which materials processing, microstructure, properties, and performance are coupled to enable application-driven design and optimization of materials and structures.

Materials Engineering↗
NASA NTRS1999

Investigation of Sooting in Microgravity Droplet Combustion: Fuel-Dependent Effects

Kumagai and coworkers first performed microgravity droplet combustion experiments [Kumagai, 1957]. The primary goal of these early experiments were to validate simple 'd(sup 2)-law models [Spalding, 1954, Godsave, 1954] Inherent in the 'd(sup 2) -law' formulation and in the scope of the experimental observation is the neglect of sooting behavior. In fact, the influence of sooting has not received much attention until more recent works [Choi et al., 1990; Jackson et al., 1991; Jackson and Avedisian, 1994; Choi and Lee, 1996; Jackson and Avedisian, 1996; Lee et al., 1998]:. Choi and Lee measured soot volume fraction for microgravity droplet flames using full-field light extinction and subsequent tomographic inversion [Choi and Lee, 1996]. In this investigation, soot concentrations were measured for heptane droplets and it was reported that soot concentrations were considerably higher in microgravity compared to the normal gravity flame. It was reasoned that the absence of buoyancy and the effects of thermophoresis resulted in the higher soot concentrations. Lee et al. [1998] performed soot measurement experiments by varying the initial droplet diameter and found marked influence of sooting on the droplet burning behavior. There is growing sentiment that sooting in droplet combustion must no longer be neglected and that "perhaps one of the most important outstanding contributions of (micro)g droplet combustion is the observation that in the absence of asymmetrical forced and natural convection, a soot shell is formed between the droplet surface and the flame, exerting an influence on the droplet combustion response far greater than previously recognized." [Law and Faeth, 1994]. One of the methods that we are exploring to control the degree of sooting in microgravity is to use different fuels. The effect of fuel structure on sooting propensity has been investigated for over-ventilated concentric coflowing buoyant diffusion flames. (Glassman, 1996]. In these investigations, the fuel flowrate was increased until smoke was observed to escape from the "luminous visible flame" [Glassman, 1996]. A total of 29 fuels were used in order to characterize relative sooting propensity. The sooting propensity of a particular fuel was assessed by comparing the flowrates for soot emission from the tip of the flame. It was reported that the sooting tendency for diffusion flames increased for fuels with higher rates of pyrolysis. Randolph and Law [1986 and not 1994] also examined the effect of fuel structure on droplet sooting behavior. In their experiments the droplets were separated from the bulk gas stream and quenched with nitrogen prior to gravimetric measurements. A variety of fuels were studied, namely aromatics, phenyl-alkanes and alkanes. The results were in qualitative agreement with the work of Glassman [1986]. Vander Wal et al. [1994] performed relative soot concentration measurements using laser-induced incandescence for heptane and decane fuel droplets burning under normal-gravity conditions. It was found that soot volume fractions for decane was more than a factor of two larger than that for heptane. Although the normal-gravity investigations have provided some important insights regarding the influence of fuel structure on the sooting behavior of droplet flames, results cannot be easily extrapolated for microgravity studies since increased residence times and thermophoretic effects must be considered in greater detail. Several studies have compared sooting behavior of different fuel droplets burning under microgravity conditions [Card and Choi, 1990; Jackson et al., 1991; Jackson and Avedisian, 1994], however, detailed quantitative results were not provided. In all of these previous studies, the degree of sooting was only visually assessed from an incandescent backlighted image of the soot containing region. Such techniques can provide misleading results regarding sooting behavior [Choi, 1996].

Manzello, Samuel L.↗
DOE OSTI2019

Conversion of Coal in a Fluidized Bed Chemical Looping Combustion Reactor with and without Oxygen Uncoupling

Chemical looping combustion (CLC) is a carbon capture technology that involves circulating metal-based oxygen carrier particles between two reactors, where the metal is alternately oxidized by air and then reduced by fuel as the fuel combusts. In the variant of CLC known as chemical looping with oxygen uncoupling (CLOU), the oxygen carrier releases gaseous O 2 in the fuel reactor, allowing for a rapid reaction with solid fuels. This study focuses on improving the understanding of mechanisms responsible for carbon conversion of coal and coal char in a bench-scale fluidized bed reactor using oxygen carriers with and without oxygen uncoupling properties. Effects of coal particle size and temperature on the rate of carbon conversion are evaluated in order to quantify performance and to aid in design and modeling of large-scale fully circulating chemical looping systems. The data confirms that conversion with a copper-based CLOU carrier is faster and results in lower CO and CH 4 concentrations than the natural ore ilmenite, which does not have CLOU properties. Furthermore, with coal as fuel, the increase in the rate of char carbon conversion with CLOU is lower than that previously reported because of competition for oxygen by volatiles. Conversion is also faster with smaller particles but results in higher CO concentrations as small particles gasify and release volatiles more quickly.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2013

A Method for Monitoring Deposition at a Solid Cathode in an Electrorefiner for a Two-Species System Using Electrode Potentials

Currently, process monitoring of spent nuclear fuel electrorefining relies upon sampling and destructive analysis methods coupled with extrapolative thermodynamic process models for non-interrupted operations. Corrections to those models are performed infrequently, jeopardizing both the control of the process and safeguarding of nuclear material. Furthermore, the timeliness of obtaining the results is inadequate for application of international safeguards protocol. Alternatively, a system that dynamically utilizes electrical data such as electrode potentials and cell current can hypothetically be used to achieve real-time process monitoring and more robust control as well as improved safeguards. Efforts to develop an advanced model of the electrorefiner to date have focused on a forward modeling approach by using feed and salt compositions to determine the product composition, cell current and electrode potential response. Alternatively, an inverse model was developed, and reported here, to predict the product deposition rates on a cathode using the cell current, cathode potential, and fundamental relations of electrochemistry. The model was applied to the following cases: pure uranium deposition, co-deposition of uranium and plutonium, and co-deposition of uranium and zirconium. The deposition rates predicted by the inverse model were compared to those of a forward model, ERAD.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2015

Computational Fluid Dynamics Simulation of Gasoline Compression Ignition

Gasoline compression ignition (GCI) is a low temperature combustion (LTC) concept that has been gaining increasing interest over the recent years owing to its potential to achieve diesel-like thermal efficiencies with significantly reduced engine-out nitrogen oxides (NOx) and soot emissions compared to diesel engines. In this work, closed-cycle computational fluid dynamics (CFD) simulations are performed of this combustion mode using a sector mesh in an effort to understand effects of model settings on simulation results. One goal of this work is to provide recommendations for grid resolution, combustion model, chemical kinetic mechanism, and turbulence model to accurately capture experimental combustion characteristics. Grid resolutions ranging from 0.7 mm to 0.1 mm minimum cell sizes were evaluated in conjunction with both Reynolds averaged Navier-Stokes (RANS) and Large Eddy Simulation (LES) based turbulence models. Solution of chemical kinetics using the multi-zone approach is evaluated against the detailed approach of solving chemistry in every cell. The relatively small primary reference fuel (PRF) mechanism (48 species) used in this study is also evaluated against a larger 312-species gasoline mechanism. Based on these studies the following model settings are chosen keeping in mind both accuracy and computation costs – 0.175 mm minimum cell size grid, RANS turbulence model, 48-species PRF mechanism, and multi-zone chemistry solution with bin limits of 5 K in temperature and 0.05 in equivalence ratio. With these settings, the performance of the CFD model is evaluated against experimental results corresponding to a low load start of injection (SOI) timing sweep. The model is then exercised to investigate the effect of SOI on combustion phasing with constant intake valve closing (IVC) conditions and fueling over a range of SOI timings to isolate the impact of SOI on charge preparation and ignition. Simulation results indicate that there is an optimum SOI timing, in this case -30?aTDC (after top dead center), which results in the most stable combustion. Advancing injection with respect to this point leads to significant fuel mass burning in the colder squish region, leading to retarded phasing and ultimately misfire for SOI timings earlier than -42?aTDC. On the other hand, retarding injection beyond this optimum timing results in reduced residence time available for gasoline ignition kinetics, and also leads to retarded phasing, with misfire at SOI timings later than -15?aTDC.

Energy conversion↗
DOE OSTI2023

ECAR-7210 Rev 0 Steady-state Thermo-mechanical Analysis of the MARVEL Fuel Bundle

This document reports the steady-state thermal-hydraulic and static mechanical analyses of the MARVEL micro-reactor core. The objective of this work is to investigate whether fuel-to-fuel contact could occur due to the thermal deformation of the fuel cladding during the normal operation and to assess the resulting impact on the peak cladding temperatures (PCT) if contact occurs. The scope of the work consists of three computational tasks. First, a conjugate heat transfer analysis using computational fluid dynamics (CFD) model was performed to evaluate the PCTs during normal operating conditions. Second, a finite element analysis (FEA) using the cladding temperature field obtained from the CFD analysis was performed to evaluate the thermal deformation of cladding and determine the occurrence of fuel-to-fuel contact. Finally, a CFD analysis of FEA-informed fuel-to-fuel gap (represented by a conservative 0.05 mm uniform gap) was performed to evaluate whether the PCT exceeds the safety criteria.

21 - SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLAN↗
DOE OSTI2020

Energy Consumption and Cost Reduction of Future Light-Duty Vehicles through Advanced Vehicle Technologies: A Modeling Simulation Study Through 2050

The U.S. Department of Energy’s (DOE’s) Vehicle Technologies Office (VTO) and Hydrogen and Fuel Cell Technologies Office (HFTO) aim to develop sustainable, affordable and efficient technologies for transportation of goods and people. Translating investments in advanced transportation component technologies and powertrains to estimate vehicle-level fuel savings potential is critical for understanding DOE’s impact. In this work, we simulated technologies funded by VTO and HFTO for light duty vehicles. The simulations were performed across: Multiple powertrain configurations (i.e., conventional, power-split, extended-range electric vehicle, battery electric drive, and fuel-cell vehicles), Vehicle classes (i.e., compact car, midsize car, small sport utility vehicle [SUV], midsize SUV, and pickup trucks); and Fuels (i.e., gasoline, diesel, hydrogen, and battery electricity). These various technologies are assessed for six different timeframes: laboratory years 2015, 2020, 2025, 2030, and 2045. A delay of 5 years is assumed between laboratory year and model year (year technology is introduced into production). Finally, uncertainties are included for both technology performance and cost aspects by considering two cases: Low case, aligned with DOE technology manager estimates of expected original equipment manufacturer (OEM) improvements based on regulations, business as usual; and High case, aligned with aggressive technology advancements based on R&D targets developed through support by VTO & HFTO. These scenarios are not intended as predictions of future performances. The energy and cost impact of different technologies were estimated using Autonomie (www.autonomie.net), Argonne vehicle system simulation tool. Autonomie is a state-of-the-art vehicle system simulation tool used to assess the energy consumption, performance and cost of multiple advanced vehicle technologies across classes (from light to heavy duty), powertrains (from conventional to HEVs, FCEVs, PHEVs and BEVs), components and control strategies. Autonomie is packaged with a complete set of vehicle models for a wide range of vehicle classes, powertrain configurations and component technologies, including vehicle level and component level controls. These controls were developed and calibrated using dynamometer test data. Autonomie has been used to support a wide range of studies including analyzing various component technologies, sizing powertrains components for different vehicle requirements, comparing the benefits of powertrain configurations, optimizing both heuristic and route based vehicle energy control and predicting transportation energy use when paired with a traffic modeling tool such as POLARIS. This report documents the assumptions and estimates the vehicle-level energy consumption benefits and associated technology costs for the various types of light duty vehicles. All details of vehicle assumptions and simulation results are available in the spreadsheets accompanying this report.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2018

An experimental, theoretical, and modeling study of the ignition behavior of cyclopentanone

The ignition delay times of cyclopentanone in air were measured using a high pressure shock tube (HPST) and a rapid compression machine (RCM) over the temperature range of 794–1368 K at P = 15 and 30 bar and at equivalence ratios of 0.5, 1.0 and 2.0. To provide more insight into the oxidation of cyclopentanone, CO time-histories during cyclopentanone oxidation in a shock tube at high temperatures and various pressures were also measured. In addition, quantum chemistry calculations have been performed to calculate the reaction rates for the olefin +HO 2 elimination reactions of fuel peroxyl radical decomposition reactions, which were suggested as critical reaction pathways for the oxidation of cyclopentanone in previous studies. Based on these experimental and theoretical investigations, a detailed kinetic model has been developed and validated using the experimental data. Here, the model has satisfactorily reproduced the ignition delay times in the RCM and shock tube, and CO histories in the shock tube over the wide range of temperature, pressure and equivalence ratio. Rate of production and sensitivity analyses were performed to determine the important reaction pathways and critical reactions that affect the predicted reactivity of cyclopentanone at the condition investigated.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS2012

Preliminary Assessment of Variable Speed Power Turbine Technology on Civil Tiltrotor Size and Performance

A Large Civil Tiltrotor (LCTR) conceptual design was developed as part of the NASA Heavy Lift Rotorcraft Systems Investigation in order to establish a consistent basis for evaluating the benefits of advanced technology for large tiltrotors. The concept has since evolved into the second-generation LCTR2, designed to carry 90 passengers for 1,000 nm at 300 knots, with vertical takeoff and landing capability. This paper performs a preliminary assessment of variable-speed power turbine technology on LCTR2 sizing, while maintaining the same, advanced technology engine core. Six concepts were studied; an advanced, single-speed engine with a conventional power turbine layout (Advanced Conventional Engine, or ACE) using a multi-speed (shifting) gearbox. There were five variable-speed power turbine (VSPT) engine concepts, comprising a matrix of either three or four turbine stages, and fixed or variable guide vanes; plus a minimum weight, twostage, fixed-geometry VSPT. The ACE is the lightest engine, but requires a multi-speed (shifting) gearbox to maximize its fuel efficiency, whereas the VSPT concepts use a lighter, fixed-ratio gearbox. The NASA Design and Analysis of Rotorcraft (NDARC) design code was used to study the trades between rotor and engine efficiency and weight. Rotor performance was determined by Comprehensive Analytical Model of Rotorcraft Aerodynamics and Dynamics (CAMRAD II), and engine performance was estimated with the Numerical Propulsion System Simulation (NPSS). Design trades for the ACE vs. VSPT are presented in terms of vehicle gross and empty weight, propulsion system weight and mission fuel burn for the civil mission. Because of its strong effect on gearbox weight and on both rotor and engine efficiency, rotor speed was chosen as the reference design variable for comparing design trades. Major study assumptions are presented and discussed. Impressive engine power-to-weight and fuel efficiency reduced vehicle sensitivity to propulsion system choice. The 10% weight penalty for multi-speed gearbox was more significant than most engine technology weight penalties to the vehicle design because drive system weight is more than two times engine weight. Based on study assumptions, fixed-geometry VSPT concept options performed better than their variable-geometry counterparts. Optimum design gross weights varied 1% or less and empty weights less than 2% among the concepts studied, while optimum fuel burns varied up to 5%. The outcome for some optimum configurations was so unexpected as to recommend a deeper look at the underlying technology assumptions.

Snyder, Christopher A.↗
DOE OSTI2017

Statistical Analyses of Post Irradiation Experiments of the BWR Forsmark

Computer codes which are to be used in nuclear safety research need to be validated prior to their application. For depletion codes, this validation can be done using data from post irradiation experiments (PIE). These experiments consist of a radiochemical analysis of small parts of a fuel rod (FR), which has been irradiated in a nuclear power plant as part of a fuel assembly (FA). This analysis allows the deduction of the isotopic composition of nuclides important for the desired application case. In addition the operation history at the sample location needs to be known and reported with the analysis results. In our work, we perform uncertainty and sensitivity analyses of a model based on a sample from the boiling water reactor (BWR) Forsmark-3 in order to deduce the influence of uncertain system parameters on the nuclide composition of the depleted fuel. In a second step we compare the resulting uncertainties of the nuclide densities with the deviation between their calculated and experimental values. The goal is to obtain quantitative uncertainty data which can be accounted for in a validation procedure. We use the Monte Carlo sampling approach, i.e. repeating the model calculation using statistically varied sets of the uncertain input parameters and analyzing the distributions of the result values statistically. BWR depletion calculations are especially demanding due to the increased complexity and heterogeneity compared to pressurized water reactors (PWR): extensively variable enrichments, complex FA geometries, partial length FRs, strong axially varying moderator density and the common use of gadolinium as burnable absorber in some of the FRs. However, the precise and correct calculation of BWR-depletion is extremely important in view of a possible application in burnup credit for BWR FAs. Therein credit is taken for the reduced reactivity of spent fuel due to the depletion of {sup 235}U for transport and intermediate or final storage.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2017

A Modified Embedded-Atom Method Interatomic Potential for U-Si

Uranium-silicide (U-Si) fuels are being pursued as a possible accident tolerant fuel (ATF). This uranium alloy fuel benefits from higher thermal conductivity and higher fissile density compared to UO{sub 2}. In order to perform engineering scale nuclear fuel performance simulations, the material properties of the fuel must be known. Currently, the experimental data available for U-Si fuels is rather limited. Thus, multiscale modeling efforts are underway to address this gap in knowledge. In this study, a semiempirical modified Embedded Atom Method (MEAM) potential is presented for the description of the U-Si system. The potential accurately describes not only the primary phase of interest (U{sub 3}Si{sub 2}), but also a variety of U-Si phases across the composition spectrum.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2018

Simulated Microstructural and Compositional Evolution of U-Pu-Zr Alloys Using the Potts-Phase Field Modeling Technique

U-Pu-Zr alloys are considered ideal metallic fuels for Experimental Breeder Reactors because of their superior material properties and potential for increased burnup performance. However, significant constituent redistribution has been observed in these alloys when irradiated, or subject to a thermal gradient, resulting in inhomogeneity of both composition and phase, which, in turn, alters the fuel performance. The hybrid Potts-phase field method is reformulated for ternary alloys in a thermal gradient and utilized to simulate and predict constituent redistribution and phase transformations in the U-Pu-Zr nuclear fuel system. Simulated evolution profiles for the U-16Pu-23Zr (at%) alloy show concentric zones that are compared with published experimental results; discrepancies in zone size are attributed to thermal profile differences and assumptions related to the diffusivity values used. Twenty-one alloys, over the entire ternary compositional spectrum, are also simulated to investigate the effects of alloy composition on constituent redistribution and phase transformations. The U-40Pu-20Zr (at%) alloy shows the most potential for compositional uniformity and phase homogeneity, throughout a thermal gradient, while remaining in the compositional range of feasible alloys.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Research reactor plate fuel multi-physics hotspot model for the HFIR

Ongoing development of a multi-physics hotspot model for nuclear research reactor plate fuel is presented with a focus on the High Flux Isotope Reactor (HFIR) at Oak Ridge National Laboratory (ORNL). The background of plate fueled research reactors in general and the HFIR in particular are discussed along with the need to convert from high enriched uranium (HEU) to low enriched uranium (LEU) fuel, which drives the need to improve the analysis capability of fuel thermal-fluid performance. HFIR HEU fuel plate fabrication is described to explain the origin of fuel segregations and cladding non-bonds that currently contribute to the hotspot flux peaking factors. Previous efforts at modeling hotspots caused by these defects are reviewed and areas for improvement associated with high resolution multi-physics simulation are identified. Modes of heat transfer through non-bonds, including thermal contact conductance, are examined. Conjugate heat transfer over hotspots is also explored to high resolution up to and through the wall boundary. The challenges associated with multi-physics verification and validation (VV), particularly the requirements beyond VV 20, are presented. An approach to Validation within the limits of existing data for conduction heat transfer through the fuel plate, and convection into the cooling fluid is set forth. Preliminary simulations are presented assessing hot spot modeling approaches for contact conductance, and fluid turbulence modeling within COMSOL. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
NASA NTRS2020

CFD Predictions of Soot & CO Emissions Generated by a Partially-Fueled 9-Element Lean-Direct Injection Combustor

A study was undertaken to investigate the CO & soot emissions generated by a partially-fueled 9- element LDI (Lean-Direct Injection) combustor configuration operating in the idle range of jet engine conditions. In order to perform the CFD analysis, several existing soot/chemistry models were implemented into the OpenNCC (Open National Combustion Code). The calculations were based on a Reynolds-Averaged Navier Stokes (RANS) simulation with standard k-epsilon turbulence model, a 62- species jet-a/air chemistry, a 2-equation soot model, & a Lagrangian spray solver. A separate transport equation was solved for all individual species involved in jet-a/air combustion. In the test LDI configuration we examined, only five of the nine injectors were fueled with the major pilot injector operating at an equivalence ratio of near one and the other four main injectors operating at an equivalence ratio near 0.55. The calculations helped to identify several reasons behind the soot & CO formation in different regions of the combustor. The predicted results were compared with the reported experimental data on soot mass concentration (SMC) & emissions index of CO (EICO). The experimental results showed that an increase in either T3 and/or F/A ratio lead to a reduction in both EICO & SMC. The predicted results were found to be in reasonable agreement. However, the predicted EICO differed substantially in one test condition associated with higher F/A ratio.

Raju, M. S.↗
DOE OSTI2021

High-Current Density Durability of Pt/C and PtCo/C Catalysts at Similar Particle Sizes in PEMFCs

The durability of carbon supported PtCo-alloy based nanoparticle catalysts play a key role in the longevity of proton-exchange membrane fuel cells (PEMFC) in electric vehicle applications. To improve its durability, it is important to understand and mitigate the various factors that cause PtCo-based cathode catalyst layers (CCL) to lose performance over time. These factors include i) electrochemical surface area (ECSA) loss, ii) specific activity loss, iii) H + /O 2 -transport changes and iv) Co 2+ contamination effects. We use a catalyst-specific accelerated stress test (AST) voltage cycling protocol to compare the durability of Pt and PtCo catalysts at similar average nanoparticle size and distribution. Our studies indicate that while Pt and PtCo nanoparticle catalysts suffer from similar magnitudes of electrochemical surface area (ECSA) losses, PtCo catalyst shows a significantly larger cell voltage loss at high current densities upon durability testing. The distinctive factor causing the large cell voltage loss of PtCo catalyst appears to be the secondary effects of the leached Co 2+ cations that contaminate the electrode ionomer. A 1D performance model has been used to quantify the cell voltage losses arising from various factors causing degradation of the membrane electrode assembly (MEA).

08 HYDROGEN↗
DOE OSTI2019

Integrated Oxygen Production and CO 2 Separation through Chemical Looping Combustion with Oxygen Uncoupling (Final Report)

The project "Integrated Oxygen Production and CO 2 Separation through Chemical Looping Combustion with Oxygen Uncoupling" focused on advancing fluidized bed chemical looping combustion technology to semi-pilot scale. An important aspect of technology scale-up is production of well-performing oxygen carrier materials economically and at a scale sufficient for industrial-scale systems. Under this program, a new technique for oxygen carrier production was developed and a prototype system capable of producing up to 150 lb per batch of oxygen carrier was constructed. Chemical looping combustion testing was performed in a large process development unit designed for operation at more than 200 kW using coal as fuel. Complementary evaluation of carbon conversion pathways was conducted and quantitative analysis of the fate of carbon in a CLOU-based chemical looping system was performed. As an aid for design, optimization, troubleshooting and scale-up, robust CFD models for fluidized bed chemical looping combustion systems were developed.

01 COAL, LIGNITE, AND PEAT↗
DOE OSTI2016

MARMOT Modeling of Microstructure-Dependent Thermal Conductivity in Nuclear Fuels

Uranium dioxide (UO{sub 2}) is the primary nuclear fuel in light water reactors. The thermal conductivity of UO{sub 2} is an important fuel performance metric as it affects nuclear energy conversion efficiency and safety. Unfortunately UO{sub 2} has a very low thermal conductivity, even in the single crystal form. In reactor environment, the radiation-induced defects, fission products, and complex microstructural evolution degrade the thermal conductivity of UO{sub 2} significantly. These defects and microstructures in UO{sub 2} fuels include point defects, gas bubbles, metallic precipitates, etc.. In the rim region of a fuel pellet, high burnup structure also forms which contains many nanograins and thus high density of grain boundaries. Therefore, understanding how different irradiation-induced microstructures affect the thermal conductivity in nuclear fuels is important for predicting the overall thermal transport properties in nuclear fuels. In this work, the unit effect of each microstructure on the thermal conductivity of UO{sub 2} is evaluated, using grain boundary as an example. The obtained unit mechanism can be used as input for the multiplier model that describes the combined effect of various microstructures. In this work we use phase field simulations coupled with heat conduction calculations to study the co-evolution of grain size and thermal conductivity. The simulation data are used to calibrate an analytical model. Based on the sufficient statistics from simulations, we conclude that the analytical model can well predict the grain-size-dependent thermal conductivity over a wide range of grain sizes if the input parameters are calibrated. (authors)

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2024

Source term analysis of FeCrAl accident tolerant fuel using MELCOR

It has been established that incremental improvements in beyond design basis accident performance can be achieved through accident tolerant fuel (ATF). However, they have the potential to recover margin with respect to conventional fuel and therefore enhance plant economics through uprate or cycle length increase. To realize this potential, it is necessary to quantify the reduction in source term due to use of ATF, and correspondingly how this is affected by increasing the cycle length and/or burnup. This requires development of a risk informed analysis methodology for ATF under high burnup conditions, which is being developed within LWRS. To this end, a MELCOR simulation of FeCrAl ATF in a recovered Large Break LOCA (LBLOCA) scenario has been developed, using a model based on the Zion Pressurized Water Reactor (PWR). The new user defined material capability, along with the inclusion of detailed neutronics- and depletion-derived parameters such as core power distribution, decay heat behavior, and fission product inventories, allows a more detailed simulation of FeCrAl clad material properties and behavior than has previously been possible using MELCOR. These detailed FeCrAl results were compared with a zircaloy clad model to investigate the differences between the two clad types and quantify the benefits of FeCrAl ATF with an 18-month cycle. Next, the fuel cycle with ATF was extended to 24 months, to determine whether any additional safety margin provided by FeCrAl ATF could be leveraged to implement high burnup FeCrAl-clad fuel while retaining the same operating and safety limits as current zircaloy-clad fuel. For the particular scenario analyzed, the delay to fuel failure from using ATF was of the same order as the LOCA recovery time, and hence significant in reducing fission product release, with the 24-month FeCrAl core performing better than the 18-month zircaloy core. It is noted that for other transients, the reduction in release due to using FeCrAl may be less significant. Furthermore, the material model developed here can be used in such further studies in support of determining the overall source term.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗