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At least 1,369 records · Page 76

A Better Method to Calculate Fuel Burnup in Pebble Bed Reactors Using Machine Learning

Burnup measurement is an important step in material control and accountancy (MC&A) at nuclear reactors, and may be done by examining gamma spectra of fuel samples. Traditional approaches rely on known correlations to specific photopeaks (e.g. 137 Cs) and operate via a standard linear regression method. However, the quality of these regression methods is limited even in the best case, and is significantly poorer at short fuel cool-down times, due to the elevated radiation background by short life-time isotopes, and self-shielding effect of the fuel. For practical operation of pebble bed reactors (PBRs), quick measurements (in minutes) and short cooling times (in hours) are required from a safety and security perspective. We investigated the efficacy and performance of machine learning (ML) methods to predict the burnup of the pebble fuel from full gamma spectra (rather than specific discrete photopeaks) and found a full-spectrum ML approach to far outperform baseline regression predictions in all measurement and cooling conditions - including in operational-like measurement conditions. We also performed model and data ablation experiments to determine the relative performance impact of our ML methods' capacity to model data nonlinearities and the inherent additional information in full spectra. Applying our ML methods, we found a number of surprising results, including improved accuracy at shorter fuel cooling times (the opposite of the norm), remarkable robustness to spectrum compression (via rebinning), and competitive burnup predictions even when using background signal only (i.e. explicitly omitting known isotope photopeaks).

98 NUCLEAR DISARMAMENT, SAFEGUARDS, AND PHYSICAL P↗

Comparative study of the counterflow forced ignition of the butanol isomers at atmospheric and elevated pressures

In support of the development of robust combustion models, the present study describes experimental and computational results on the non-premixed counterflow ignition of all four butanol isomers against heated air for pressures of 1–4 atm, pressure-weighted strain rates of 200–400 s -1 , and fuel molar fractions in nitrogen-diluted mixtures of 0.05–0.25. Comparison of the parametric effects of varied pressure, strain rate, and fuel loading among the isomers facilitates a comprehensive evaluation of the effect of varied structural isomerism on transport-affected ignition. The experimental findings are simulated using isomer-specific skeletal mechanisms developed from two comprehensive butanol models available in the literature, and are used to validate and assess the performance of these models. Comparison of the experimental and computational results reveal that while both models largely capture the trends in ignition temperature as functions of pressure-weighted strain rate, fuel loading, and pressure, for all isomers both models over-predict the experimental data to an appreciable extent. In addition, neither model captures the experimentally-observed ignition temperature rankings, with both models predicting a large spread among n-/iso-/sec-butanol which does not appear in the experimental results. Sensitivity and path analyses reveal that the butene isomers play a significant role in determining the ignition temperatures of the butanol isomers in both models, with the relative branching ratios likely accounting for the ignition temperature rankings observed using each model. It is observed that the reactivity of the butene isomers varies appreciably between the two butanol models, which may account for some of the variability in predictions between the two models. Moreover, effects of transport properties and their uncertainties on ignition temperature predictions are discussed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Two-Dimensional Neutronic and Fuel Cycle Analysis of the Transatomic Power Molten Salt Reactor

This status report presents the results from the first phase of the collaboration between Transatomic Power Corporation (TAP) and Oak Ridge National Laboratory (ORNL) to provide neutronic and fuel cycle analysis of the TAP core design through the Department of Energy Gateway for Accelerated Innovation in Nuclear, Nuclear Energy Voucher program. The TAP design is a molten salt reactor using movable moderator rods to shift the neutron spectrum in the core from mostly epithermal at beginning of life to thermal at end of life. Additional developments in the ChemTriton modeling and simulation tool provide the critical moderator-to-fuel ratio searches and time-dependent parameters necessary to simulate the continuously changing physics in this complex system. Results from simulations with these tools show agreement with TAP-calculated performance metrics for core lifetime, discharge burnup, and salt volume fraction, verifying the viability of reducing actinide waste production with this design. Additional analyses of time step sizes, mass feed rates and enrichments, and isotopic removals provide additional information to make informed design decisions. This work further demonstrates capabilities of ORNL modeling and simulation tools for analysis of molten salt reactor designs and strongly positions this effort for the upcoming three-dimensional core analysis.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Fully-Coupled Metallic Fuel Performance Simulations using BISON

This document is a set of slides intended to accompany a talk at a meeting. The first topic taken up is zirconium redistribution. The rod edge Zr increase is evidently due to the Soret term and temperature gradient. Then metallic fission gas release modeling is considered. Based on a GRSIS/FEAST model, the approach of generating fission gas in the fuel matrix is described. A sensitivity study on parameters is presented, including sodium bond & diffusion coefficient sensitivity along with dt sensitivity. Finally, results of some coupled simulations are shown, with ideas about future work.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

RELAP-7 Development Updates

RELAP-7 is a nuclear systems safety analysis code being developed at the Idaho National Laboratory, and is the next generation tool in the RELAP reactor safety/systems analysis application series. RELAP-7 development began in 2011 to support the Risk Informed Safety Margins Characterization (RISMC) Pathway of the Light Water Reactor Sustainability (LWRS) program. The overall design goal of RELAP-7 is to take advantage of the previous thirty years of advancements in computer architecture, software design, numerical methods, and physical models in order to provide capabilities needed for the RISMC methodology and to support nuclear power safety analysis. The code is being developed based on Idaho National Laboratory’s modern scientific software development framework – MOOSE (the Multi-Physics Object-Oriented Simulation Environment). The initial development goal of the RELAP-7 approach focused primarily on the development of an implicit algorithm capable of strong (nonlinear) coupling of the dependent hydrodynamic variables contained in the 1-D/2-D flow models with the various 0-D system reactor components that compose various boiling water reactor (BWR) and pressurized water reactor nuclear power plants (NPPs). During Fiscal Year (FY) 2015, the RELAP-7 code has been further improved with expanded capability to support boiling water reactor (BWR) and pressurized water reactor NPPs analysis. The accumulator model has been developed. The code has also been coupled with other MOOSE-based applications such as neutronics code RattleSnake and fuel performance code BISON to perform multiphysics analysis. A major design requirement for the implicit algorithm in RELAP-7 is that it is capable of second-order discretization accuracy in both space and time, which eliminates the traditional first-order approximation errors. The second-order temporal is achieved by a second-order backward temporal difference, and the one-dimensional second-order accurate spatial discretization is achieved with the Galerkin approximation of Lagrange finite elements. During FY-2015, we have done numerical verification work to verify that the RELAP-7 code indeed achieves 2nd-order accuracy in both time and space for single phase models at the system level.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Flame Chemistry Workshop: a perspective on challenges and strategic actions in combustion experiments and chemical kinetics modeling

Continued progress in the development of predictive models for combustion chemistry—including ignition and flame behavior, species evolution, and combustion system performance—relies on overcoming enduring and emerging challenges in experimental measurements, theoretical formulations, and chemical kinetics mechanism construction. As combustion science continues to coincide with advances in sustainable fuels development, plasma technologies, and automated modeling capabilities, the need for coordinated, community-driven strategies is essential. The Flame Chemistry Workshop (FCWS), held biennially before the International Symposium on Combustion, serves as a dedicated platform to identify, consolidate, and address these challenges in a structured and collaborative manner. This perspective arises from discussions at the 7th FCWS in Milan, Italy (2024), and presents a collective view of the critical barriers currently limiting progress. Across the five technical domains discussed during the 7th FCWS – sustainable fuels combustion, advanced diagnostics for combustion measurements, experiments and modeling in plasma combustion, artificial intelligence and automated methods for theory and mechanisms generation, and chemical kinetic models—a series of persistent and emerging scientific challenges were identified, highlighting the need for deeper integration between three areas: theory, experiments, and modeling. In conclusion, the present article concisely describes present challenges that were identified in each of the technical domains in an effort to streamline and coordinate solutions to accelerate progress in combustion science.

Chemical kinetics↗

Calibration of the Diffusivity Predictions of Centipede Using Approximate Bayesian Computation and Applications in Nyx (Engineering Scale) and Xolotl-MARMOT (Meso-Scale) Simulations

Fission gas evolution and release in UO 2 nuclear fuel are important fuel performance metrics and occur in several distinct stages: 1) nucleation, growth and resolution of intra-granular bubbles, 2) diffusion to grain boundaries and 3) nucleation and growth of bubbles at grain boundaries, which eventually form a connected network (percolation) enabling release of gas from grain boundaries through connections to triple junctions, grain edges or free surfaces. The NE-SciDAC project is developing several computational tools to model this problem, which are connected in a hierarchical multi-scale framework. The information transfer in the multi-scale framework is a critical step that, in addition to best-estimates, should include uncertainty quantification. Despite taking a first-principles multi-scale approach, there is a need to perform parameter calibration to ensure consistency with available experimental data. In the present study, uncertainty quantification (UQ) and parameter calibration is demonstrated for one of the lower length scale codes in the multi-scale framework (Centipede) and then the results, including instances of the propagated uncertainties, are used in other codes within the framework, specifically Nyx and Xolotl-MARMOT. We calibrated the model parameters in Centipede, a computer code used to predict diffusivities of uranium (U) and xenon (Xe) in the context of the simulation of fission gas in uranium oxide (UO 2 ) nuclear fuel. The Centipede code depends on 183 parameters, all of which are subject to uncertainty. The three data sets used in our calibration effort are taken from the literature. This data is available as a set of measurements, including measurement errors. Our goal is to calibrate a statistical model that predicts both the value of the measurement and the uncertainty associated with the measurement. We perform a Bayesian calibration of the model parameters using a dedicated approximate Bayesian computation (ABC) likelihood function. To avoid excessive computational costs, we replace the expensive Centipede simulation code by a higher-order surrogate model, constructed using only the 9 most important parameters. These important parameters are identified by a preliminary global sensitivity analysis (GSA) study. Among the important parameters are T0 (the temperature at which UO 2 is perfectly stoichiometric) and Hf_pO2 (the temperature dependence of the oxygen (O) partial pressure) that should be considered as operating conditions to be estimated along with the other parameters. We consider two different cases: one where we define one set of these operating conditions for all data sets, and one where we define distinct operating condition parameters for each data set. The Xe diffusivities predicted by the latter case show distinct features that could not be observed in the former. Next, we use the diffusivity predictions by Centipede as input to Nyx, a reduced order fuel performance code focused on gas behavior alone, in order to estimate quantities associated with inter-granular bubble formation at conditions specified by the experiments. Finally, the diffusivities obtained from the calibrated Centipede runs were used in coupled Xolotl-MARMOT simulations of intra- and inter-granular gas evolution. The results are compared to simulations using the baseline diffusivities from Turnbull et al.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Modeling and Analysis of Clean Energy and Storage Technologies (CRADA Final Report, Project 1)

The goal of this project is to provide Southern Company Services, Inc. ("Participant") with custom scripts that can be used to create an average PV energy production profile, calculate lifetime energy value, calculate capacity value, and calculate the resultant financial metrics considering those value streams. Secondly, a fuel-cell model will be added to the public version of System Advisor Model (SAM). This standalone technology will incorporate PV and battery storage, allowing the participant to model the interaction of these three technologies. By adding this capability to a public version of SAM, a broad audience will be able to consider the system performance and financial benefits of installing a fuel cell as a baseline generator with PV. Thirdly, automated dispatch algorithms will be developed and added to SAM. These algorithms will enable Southern Company to dispatch a DC-connected front-of-the-meter battery system while considering price signals and PV clipping behavior. By adding these capabilities to a public version of SAM, users will be able to consider more complex and realistic ways of dispatching a battery system.

14 SOLAR ENERGY↗

DNS of Flame Stabilization Dynamics of a Swirl-Stabilized Spray Burner Using Sustainable Aviation Fuels

Concern for emission reduction has motivated the development of new cost-effective alternative sustainable aviation fuels (SAFs). Drop-in SAFs with blends of the certified and the alternative fuels are beneficial because they do not require engine modifications for use in current aviation engines. Combustion characteristics are of particular concern when comparing a new fuel with Jet-A. Lean blow-off and flame stabilization have been identified to be governed by the fuel propensity to autoignition, i.e. derived cetane number. However, fundamental investigation is required to identify the impact of derived cetane number on the combustion mode of flame stabilization in a realistic combustor. The combustion mode has also a direct impact on turbulent combustion modeling closures. DNS simulations are performed in the low-Mach solver of the Pele Suite called PeleLMeX. Lagrangian multi-phase modeling is used to capture the liquid spray injection of Jet-A (reference fuel) and C1 as a representative of a low cetane number SAF. Adaptive Mesh Refinement (AMR) is used to enable a more efficient simulation of a more realistic domain size and embedded boundary treatment is used to model a bluff-body geometry. Local extinction and edge flame propagation were observed for both fuels. The edge flame propagation mode was quantified in terms of a Damkohler number defined as the ratio between progress variable reaction rate and its diffusive flux. Initial analysis suggests that a mixed mode combustion occurs for the edge flame propagation, with flame propagation assisted by ignition and autoignition co-existing for both Jet-A and C1 flames. The analysis of the extinction region shows a larger progress variable for Jet-A which can further increase the local displacement speed and present a faster reignition of the stoichiometric mixture fraction.

adaptive mesh refinement↗

High Resolution Stereoscopic PIV Measurements in a 5 x 5 Rod Bundle with Mixing Vane

Spacer grids are used in the pressurized water reactor (PWR) to fix, clamp the fuel rods, and enhance the turbulence mixing within the spaces of the rods and overall heat transfer performance. Proper understanding on the thermal-hydraulic characteristics of the turbulent mixing and heat transfer created by the space grids is important. However, spacer grids having complex design structure with dimple, mixing vane and spring have been challenges for computational fluid dynamics (CFD) turbulent models. High fidelity experimental data with spatial-temporal resolutions is essential to validate and assess the performances of CFD models. Baglietto and Ninokata applied an improved realizable anisotropic turbulence models via direct numerical simulation (DNS)-based near-wall formulation data to study the wall shear stresses and flow structures in tight bundle subchannels. These authors have shown that their models are able to capture the stress distribution and velocity field at an acceptable accuracy. The authors numerically studied the flow field characteristics at the region downstream of the spacer grids, and validated their results to particle imagery velocimetry (PIV) measurements. Dominguez and Hassan performed two-dimensional time resolved PIV (TR-PIV) measurements within a 5 x 5 PWR rod bundle with spacer-grids that utilized a matching index of refraction (MIR) approach. Their averaged data showed a rather uniform direction velocity profile after the spacer grid while the downstream illustrated a no slip wall profile. In this paper, we presents flow measurements in the MIR 5 x 5 fuel rod bundle with a spacer grid. Time resolved stereoscopic PIV (TR-SPIV) measurements were performed to obtain high spatial-temporal resolution two-dimensional three-component (2D3C) velocity vector fields in the subchannels between the rods. Flow statistics such as mean velocity, and Reynolds stresses were computed. The obtained experimental data can be used to improve the computational modeling and validate the numerical models that are currently applied to light and pressurized water reactors.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

A simulation-based parametric study of CLOU chemical looping reactor performance

Chemical looping with oxygen uncoupling (CLOU) is a variant on chemical looping combustion in which the oxygen carrier releases gaseous O 2 in the fuel reactor, making it well-suited for solid fuels, since the released gaseous O 2 readily reacts with solid char. This work presents several computational fluid dynamic (CFD) simulations of copper-based CLOU in a dual fluidized bed system, each with different operating conditions. The modeling predicted that coal particle sizes as large as 1000 μm did not significantly affect performance. Increased oxygen carrier copper loading resulted in an excess of gaseous oxygen in the product gas stream. Decreasing the oxygen carrier bed mass as well as reducing the air reactor fluidizing velocity did not supply enough oxygen to the fuel reactor to complete combustion of the coal. This generated a failure state in which the temperature continued to decrease in the fuel reactor from the lack of combustion, which in turn reduced the O 2 equilibrium partial pressure, further lowering the amount of combustion possible. Sufficient O 2 can be maintained in the fuel reactor by ensuring a high enough air reactor velocity and a large enough supply of oxygen carrier inventory to handle the chosen coal feed rate.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A stochastic techno-economic analysis of shrub willow production using EcoWillow 3.0S: A Stochastic Techno-Economic Analysis of Shrub Willow Production Using EcoWillow 3.0S

EcoWillow 3.0S is a techno-economic analysis (TEA) tool that calculates realistic willow biomass production costs using data from field trials of willow production in New York State. The model represents the input parameters for diesel fuel price, wood price, and willow yield as data-derived probability distributions rather than as single values. This study uses EcoWillow 3.0S with Oracle Crystal Ball to perform a stochastic TEA of shrub willow production in the Northeastern United States. Two outputs obtained from this model are a 24-year net present value (NPV) and minimum selling price (MSP) of shrub willow production under price and yield uncertainty. The MSP for dry willow ranges within a 95% confidence interval from $\$ 59$. -$\$ 102$/Mg. The NPV, also within a 95% confidence interval, ranges from -$\$ 153$ 819 to $\$ 207$ 129 for 40 ha of willow harvested seven times over 24 years. The relevance of this study is to utilize the TEA methodology to assess the financial feasibility of shrub willow production as a bioenergy feedstock. The results of this analysis provide the bioenergy field with NPV and MSP probability distributions on shrub willow production that have previously been absent from the refereed literature. Using data collected from field operations over a number of years, EcoWillow 3.0S captures some of the key inputs that influence the variation in the delivered cost of willow biomass crops.

09 BIOMASS FUELS↗

Development and experimental qualification of a calculation scheme for the evaluation of gamma heating in experimental reactors. Application to MARIA and Jules Horowitz (JHR) MTR Reactors

Precise computational determination of nuclear heating which consists predominantly of gamma heating (more than 80 %) is one of the challenges in material testing reactor exploitation. Due to sophisticated construction and conditions of experimental programs planned in JHR it became essential to use most accurate and precise gamma heating model. Before the JHR starts to operate, gamma heating evaluation methods need to be developed and qualified in other experimental reactor facilities. This is done inter alia using OSIRIS, MINERVE or EOLE research reactors in France. Furthermore, MARIA - Polish material testing reactor - has been chosen to contribute to the qualification of gamma heating calculation schemes/tools. This reactor has some characteristics close to those of JHR (beryllium usage, fuel element geometry). To evaluate gamma heating in JHR and MARIA reactors, both simulation tools and experimental program have been developed and performed. For gamma heating simulation, new calculation scheme and gamma heating model of MARIA have been carried out using TRIPOLI4 and APOLLO2 codes. Calculation outcome has been verified by comparison to experimental measurements in MARIA reactor. To have more precise calculation results, model of MARIA in TRIPOLI4 has been made using the whole geometry of the core. This has been done for the first time in the history of MARIA reactor and was complex due to cut cone shape of all its elements. Material composition of burnt fuel elements has been implemented from APOLLO2 calculations. An experiment for nuclear heating measurements and calculation verification has been done in September 2014. This involved neutron, photon and nuclear heating measurements at selected locations in MARIA reactor using in particular Rh SPND, Ag SPND, Ionization Chamber (all three from CEA), KAROLINA calorimeter (NCBJ) and Gamma Thermometer (CEA/SCK CEN). Measurements were done in forty points using four channels. Maximal nuclear heating evaluated from measurements is of the order of 2.5 W/g at half of the possible MARIA power - 15 MW. The approach and the detailed program for experimental verification of calculations will be presented. The following points will be discussed: - Development of a gamma heating model of MARIA reactor with TRIPOLI 4 (coupled neutron-photon mode) and APOLLO2 model taking into account the key parameters like: configuration of the core, experimental loading, control rod location, reactor power, fuel depletion); - Design of specific measurement tools for MARIA experiments including for instance a new single-cell calorimeter called KAROLINA calorimeter; - MARIA experimental program description and a preliminary analysis of results; - Comparison of calculations for JHR and MARIA cores with experimental verification analysis, calculation behavior and n-γ 'environments'. (authors)

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Evaluation Studies of a 800W Solid Oxide-Based Fuel Cells Stack for Electrical Power in Aviation

As both NASA and the aeronautics industry recognize the need for higher fuel efficiency and lower carbon emissions in both commercial airline and private aviation applications, development of all-electric or hybrid electric aircraft have garnered renewed interest in the aviation community. For the particular example of the hybrid-electric option, the solid oxide fuel cell (SOFC) is an attractive option for the power source, due to its potential to utilize aviation fuels thereby having minimal impact to aviation infrastructure. SOFC stack performance depends upon many factors, one of the most important is the way the oxidant and fuel gases are delivered to the fuel cells. System modeling of various aircraft configurations for FUELEAP (Fostering Ultra-Efficient, Low-Emitting Aviation Power) point to the need to operate SOFC stacks at high current densities. This creates challenges in the thermal profile of the stacks with potential to create large thermal gradients and hot spots. This study investigates two types of commercial solid oxide fuel cell stacks, the cross flow and co-flow gas designs, both convectively cooled with cathode air. High fuel utilization factors were also employed under varying electrical loads expected from the demands of flight. In addition, performance, range of operation and endurance were investigated under conditions of high current loads and thermal cycling. Evaluations include the study of gas kinetic using electrochemical spectroscopy. Testing took place at the facilities of NASA Glenn using a commercial test system (FuelCon AG, Magdeburg Germany). These studies are crucial to the Glenn Research Center's ability to conduct research, evaluation and development of the next-generation SOFC based stacks for cutting-edge energy technologies for aerospace applications. This study supports NASA's Convergent Aeronautics Solutions' (CAS) FUELEAP project.

Goldsby, Jon C.↗

Isobutanol Octane Blending Model with Gasoline: Cooperative Research and Development Final Report, CRADA Number CRD-17-00689

The purpose of this agreement between the National Renewable Energy Laboratory (NREL) and Gevo, under the DOE Small Business Vouchers Pilot, is to develop a predictive octane blending model for isobutanol and blendstocks for oxygenated blending (BOBs). Validated models of ethanol octane blending effects are currently used in refinery blending models. While it is known that isobutanol increases octane when blended into BOBs, the effect is non-linear, and dependent on hydrocarbon blendstock properties. Because no predictive model currently exists for isobutanol and BOBs, blenders must perform expensive and time-consuming tests to determine the octane effect on each batch of finished fuel. NREL will make basic measurements of research octane number (RON) and motor octane number (MON) of finished gasoline-isobutanol blends prepared in a broad range of BOBs. The key properties and detailed composition of BOBs utilized will be measured by NREL. Using these measured fuel properties, NREL will develop a predictive octane blending model for isobutanol in BOBs that can be used by terminals to further reduce barriers to market penetration of isobutanol.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Biochemical Conversion of Lignocellulosic Biomass to Hydrocarbon Fuels and Products (2021 State of Technology and Future Research)

The annual State of Technology (SOT) assessment is an essential activity for biochemical platform research. It allows the impact of research progress to be quantified in terms of economic improvements in the overall cellulosic biofuel production process for a particular conversion pathway. As such, initial benchmarks can be established for currently demonstrated performance and progress can be tracked towards out-year goals to ultimately demonstrate cost-competitive cellulosic biofuel technology. The purpose of this report is to benchmark the latest experimental developments across a number of potential bioconversion pathways as quantified by modeled minimum fuel selling prices (MFSPs), as a measure of current status relative to those final targets. For this state of technology, TEA models were run for two separate biological conversion pathways to fuels, based on available data for integrated biomass deconstruction and hydrolysate processing; namely carboxylic acids (primarily butyric acid) and diols (2,3-butanediol [BDO]), reflecting NREL's recently-published 2018 biochemical design report focused on those two pathways. The models were run across three scenarios for lignin utilization, namely combustion, conversion to coproducts based on "base case" performance with biomass hydrolysate, and conversion to coproducts based on "high" performance demonstrated with model lignin monomer components. A key improvement reflected in the 2021 SOT is centered around making use of the latest lignin conversion data, which over the past year focused primarily on production of ß-ketoadipate (BKA) as a more optimal molecule compared to the closely-related adipic acid coproduct of prior recent focus, both in terms of superior product properties and biology, as well as reduced processing complexity (reducing two steps for sequential production of muconate followed by hydrogenation to adipic acid down to a single step for direct production of BKA). This update translated to a roughly 17% increase in mass yield of final coproduct output at a nearly four-fold increase in fermentation productivity on lignin monomers relative to prior 2020 SOT benchmarks for muconic/adipic acid production.

09 BIOMASS FUELS↗

Direct numerical simulations for hybrid rocket boundary layers: Performance modeling and scaling

This paper presents a comprehensive performance and scaling analysis of direct numerical simulations for reacting boundary layers, focusing on slab burner configurations. Using a PETSc-based finite volume CFD framework, the study evaluates the scalability and computational cost of flow, chemistry, and radiation evaluations across 2D and 3D simulations. Polymethyl methacrylate (PMMA) is the fuel with pure O 2 as the oxidizer, modeled using a detailed chemical kinetics mechanism with 113 species and 660 reactions. A ray-tracing-based radiation solver, designed for distributed memory applications, is implemented to model radiation heat transfer. Parallel scalability is analyzed for the coupled flow, chemistry, and radiation heat transfer processes. Weak and strong scaling studies are conducted on up to 15,000 computational ranks, revealing robust performance when flow cells exceed 200 per rank. Chemistry evaluations dominate the computational cost in large 3D simulations, accounting for approximately 40% of the total runtime, while flow processes contribute around 35%, and radiation solver contributions remain below 10% due to reduced evaluation frequencies. GPU accelerated chemistry evaluation, implemented with Zero-RK, demonstrates significant promise, achieving up to a 4x speedup for workloads exceeding 30,000 cells per GPU. However, diminishing returns are observed for smaller workloads due to CPU-GPU communication overhead. This study identifies key challenges, including memory bottlenecks and the effects of domain partitioning on flow scalability, while highlighting the potential of GPU-accelerated chemistry to reduce computational costs. In conclusion, these findings provide realizable run configurations for 2D, 3D, and GPU-accelerated cases, offering insights for optimizing reactive flow solvers.

CFD Scalability↗