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At least 829 records · Page 46

Soft error-mitigating semiconductor design system and associated methods

A soft error-mitigating semiconductor design system and associated methods that tailor circuit design steps to mitigate corruption of data in storage elements (e.g., flip flops) due to Single Events Effects (SEEs). Required storage elements are automatically mapped to triplicated redundant nodes controlled by a voting element that enforces majority-voting logic for fault-free output (i.e., Triple Modular Redundancy (TMR)). Storage elements are also optimally positioned for placement in keeping with SEE-tolerant spacing constraints. Additionally, clock delay insertion (employing either a single global clock or clock triplication) in the TMR specification may introduce useful skew that protects against glitch propagation through the designed device. The resultant layout generated from the TMR configuration may relax constraints imposed on register transfer level (RTL) engineers to make rad-hard designs, as automation introduces TMR storage registers, memory element spacing, and clock delay/triplication with minimal designer input.

Miryala, Sandeep↗

Selective designer hydrolysates from Miscanthus bioenergy crop for sustainable utilization

Designer enzymatic hydrolysates deliver targeted, optimized fermentable sugars while reducing the formation of inhibitory by-products. Herein, five distinct enzymatic hydrolysates (EH) were generated from Miscanthus biomass using alkaline-ethanol fractionation and hydrothermal-mechanical refining (HMR) pretreatment approaches. Noticeably, alkali-ethanol fractionated hemicellulose A (HMA) and hemicellulose B (HMB) hydrolysis resulted in xylose-rich enzymatic hydrolysates with 104.8 ± 5.6 g L −1 and 173.4 ± 4.6 g L −1 xylose, respectively. All five hydrolysates encompassing varied carbon to nitrogen ratios were evaluated for lipid production using an engineered oleaginous yeast, R. toruloides 880-ADS. Microbial fermentation of xylose-rich hydrolysates, viz. HMR-EH2, HMA-EH, and HMB-EH, resulted in lipid yields ranging from 0.05 to 0.12 g g −1 sugar. Compositional and 2D NMR analyses revealed that HMA-EH residues are highly lignin-enriched while preserving the non-condensed structure conducive to valorization. Overall, the findings highlighted a novel, selective trade-off approach for maximizing lipid titers from designer hydrolysates, corroborating complete resource recovery for establishing integrated biorefineries.

Singh, Shuchi [University of Illinois at Urbana-Ch↗

Enabling the broader adoption of fusion simulation on complex geometry

This project addressed a key barrier to advanced fusion and nuclear simulation: the difficulty of performing high-fidelity Monte Carlo neutronics directly on complex, real-world CAD geometry. Traditional workflows require engineers to rebuild CAD models as simplified constructive solid geometry, a time-consuming and error-prone process that limits design iteration and broader adoption of simulation tools. The goal of this Phase I SBIR was to make CAD-based neutronics practical, accessible, and robust for industrial and research users. During the project, Coreform significantly enhanced the Direct Accelerated Geometry Monte Carlo (DAGMC) workflow and fully integrated it into Coreform Cubit as a first-class capability. Major achievements include optimized material assignment and surface meshing workflows, substantial performance improvements to geometry imprinting and preparation, native export of DAGMC models, and new visualization tools to support OpenMC source definition and lost-particle debugging. Coreform also expanded Cubit’s capabilities as a full OpenMC preprocessor, including the ability to convert OpenMC constructive solid geometry models back into CAD for visualization, multiphysics coupling, and debugging. In collaboration with Argonne National Laboratory, the project delivered comprehensive new DAGMC documentation and training materials, transforming DAGMC from a research-oriented tool into a production-ready workflow. Results were disseminated through tutorials, conference training, and multiple well-attended webinars demonstrating integrated CAD-based neutronics and multiphysics workflows. Overall, this project demonstrated that high-fidelity Monte Carlo simulations can be performed directly on complex CAD geometry, reducing setup time, improving usability, and enabling faster, more informed design decisions for fusion and nuclear energy systems.

42 ENGINEERING↗

Learning high-dimensional parametric maps via reduced basis adaptive residual networks

We propose a scalable framework for the learning of high-dimensional parametric maps via adaptively constructed residual network (ResNet) maps between reduced bases of the inputs and outputs. When just few training data are available, it is beneficial to have a compact parametrization in order to ameliorate the ill-posedness of the neural network training problem. By linearly restricting high-dimensional maps to informed reduced bases of the inputs, one can compress high-dimensional maps in a constructive way that can be used to detect appropriate basis ranks, equipped with rigorous error estimates. A scalable neural network learning framework is thus to learn the nonlinear compressed reduced basis mapping. Unlike the reduced basis construction, however, neural network constructions are not guaranteed to reduce errors by adding representation power, making it difficult to achieve good practical performance. Inspired by recent approximation theory that connects ResNets to sequential minimizing flows, we present an adaptive ResNet construction algorithm. This algorithm allows for depth-wise enrichment of the neural network approximation, in a manner that can achieve good practical performance by first training a shallow network and then adapting. We prove universal approximation of the associated neural network class for $L^2_v$ functions on compact sets. Our overall framework allows for constructive means to detect appropriate breadth and depth, and related compact parametrizations of neural networks, significantly reducing the need for architectural hyperparameter tuning. Numerical experiments for parametric PDE problems and a 3D CFD wing design optimization parametric map demonstrate that the proposed methodology can achieve remarkably high accuracy for limited training data, and outperformed other neural network strategies we compared against.

42 ENGINEERING↗

Component Modeling, Co-Optimization, and Trade-Space Evaluation (FY2021 Annual Progress Report)

This project is intended to support the development of new traction drive systems that meet the targets of 100 kW/L for power electronics and 50 kW/L for electric machines with reliable operation to 300,000 miles. To meet these goals, new designs must be identified that make use of state-of-the-art and next-generation electronic materials and design methods. Designs must exploit synergies between components, for example converters designed for high-frequency switching using wide band gap devices and ceramic capacitors. This project includes: (1) a survey of available technologies; (2) the development of design tools that consider the converter volume and performance; (3) exercising the design software to evaluate performance gaps and predict the impact of certain technologies and design approaches, i.e. GaN semiconductors, ceramic capacitors, and select topologies; and (4) building and testing hardware prototypes to validate models and concepts. Early instantiations of the design tools enable co-optimization of the power module and passive elements and provide some design guidance; later instantiations will enable the co-optimization of inverter and machine. Prototype testing begins with evaluation of simpler conversion topologies (i.e. the half-bridge boost converter) and progresses with fabrication of prototype inverter drives.

33 ADVANCED PROPULSION SYSTEMS↗

Triangular cross-section beam splitters in silicon carbide for quantum information processing

Abstract Triangular cross-section color center photonics in silicon carbide is a leading candidate for scalable implementation of quantum hardware. Within this geometry, we model low-loss beam splitters for applications in key quantum optical operations such as entanglement and single-photon interferometry. We consider triangular cross-section single-mode waveguides for the design of a directional coupler. We optimize parameters for a 50:50 beam splitter. Finally, we test the experimental feasibility of the designs by fabricating triangular waveguides in an ion beam etching process and identify suitable designs for short-term implementation.

42 ENGINEERING↗

Predictive modeling of a subcritical pulverized-coal power plant for optimization: Parameter estimation, validation, and application

As renewable power generation deployment increases, fossil fuel plants are increasingly required to operate more flexibly. Many coal-fired power plants were originally designed to operate at base load and do not operate optimally at partial load. Predictive first-principles plant-wide models can be employed to identify opportunities for flexibility improvements and diagnose low-load operating issues. This paper describes the application of the Institute for the Design of Advanced Energy Systems Integrated Platform (IDAES) to model and optimize flexible power plant operations. The key benefits of using IDAES are that it provides an open-source, fully equation-oriented modeling framework for efficient modular model construction, reuse, and customization, together with a mathematical optimization framework leveraging powerful, state-of-the-art solvers. The process systems engineering workflow from predictive process simulation to parameter estimation, model validation, and plant optimization is applicable to a variety of existing and next-generation energy systems as well as other chemical and environmental processes. Here, to demonstrate this capability, a physics-based, steady-state model was developed to improve full- and part-load performance of the Escalante Generating Station, a 245 MWe (net) subcritical pulverized coal-fired power plant owned and operated by Tri-State Generation and Transmission Association. Specifically, sixty-nine model parameters were simultaneously estimated from several months of operating data enabling prediction of flow rates, temperatures, pressures, and steam quality throughout the plant. The validated model was leveraged by Escalante to reduce the minimum operating load from 90 MW to 50 MW by diagnosing a low-load water-hammer issue, enabling coal usage and emissions reductions during periods of low power demand. Additionally, opportunities for heat rate reduction (i.e., efficiency improvement) through a steeper sliding-pressure approach to load-following and optimization of other boiler operating variables were also identified and quantified. For example, a potential efficiency improvement of 0.7 percentage points was observed at half-load operation.

01 COAL, LIGNITE, AND PEAT↗

Pit rim decomposition into multiple quantum dots on surfaces of epitaxial thin films grown on pit-patterned substrates

Here, we report results of dynamical simulations according to an experimentally validated surface morphological evolution model on the formation of regular arrays of quantum dot molecules (QDMs) consisting of 1D arrays of smaller interacting quantum dots (QDs). These QD arrays form along the sides of each pit rim on the surface of a coherently strained thin film epitaxially deposited on a semiconductor substrate, the surface of which consists of a periodic pattern of inverted prismatic pits with rectangular pit openings. We find that this complex QDM pattern results from the decomposition of the pit rim from a “quantum fortress” with four elongated QDs into four 1D arrays of multiple smaller QDs arranged along each side of the pit rim. Systematic parametric analysis indicates that varying the pit opening dimensions and the pit wall inclination directly impacts the number of QDs in the resulting QDM pattern, while varying the pit depth only affects the dimensions of the QDs in the nanostructure pattern. Therefore, the number, arrangement, and sizes of QDs in the resulting pattern of QDMs on the film surface can be engineered precisely by proper tuning of the pit design parameters. Our simulation results are supported by predictions of morphological stability analysis, which explains the pit rim decomposition into multiple QDs as the outcome of a tip-splitting instability and provides a fundamental characterization of the post-instability nanostructure pattern. Our theoretical findings can play a vital role in designing optimal semiconductor surface patterns toward enabling future nanofabrication technologies.

36 MATERIALS SCIENCE↗

Asteroids for μ Hz gravitational-wave detection

A major challenge for gravitational-wave (GW) detection in the μHz band is engineering a test mass (TM) with sufficiently low acceleration noise. We propose a GW detection concept using asteroids located in the inner Solar System as TMs. Our main purpose is to evaluate the acceleration noise of asteroids in the μHz band. We show that a wide variety of environmental perturbations are small enough to enable an appropriate class of ~10 km-diameter asteroids to be employed as TMs. This would allow a sensitive GW detector in the band (few) × 10 -7 Hz ≲ fGW ≲ (few) × 10 -5 Hz, reaching strain hc ~ 10 -19 around f GW ~10 μHz, sufficient to detect a wide variety of sources. To exploit these asteroid TMs, human-engineered base stations could be deployed on multiple asteroids, each equipped with an electromagnetic transmitter/receiver to permit measurement of variations in the distance between them. We discuss a potential conceptual design with two base stations, each with a space-qualified optical atomic clock measuring the round-trip electromagnetic pulse travel time via laser ranging. Trade space exists to optimize multiple aspects of this mission: for example, using a radio-ranging or interferometric link system instead of laser ranging. This motivates future dedicated technical design study. This mission concept holds exceptional promise for accessing this GW frequency band.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Preparing MPICH for exascale

The advent of exascale supercomputers heralds a new era of scientific discovery, yet it introduces significant architectural challenges that must be overcome for MPI applications to fully exploit its potential. Among these challenges is the adoption of heterogeneous architectures, particularly the integration of GPUs to accelerate computation. Additionally, the complexity of multithreaded programming models has also become a critical factor in achieving performance at scale. The efficient utilization of hardware acceleration for communication, provided by modern NICs, is also essential for achieving low latency and high throughput communication in such complex systems. In response to these challenges, the MPICH library, a high-performance and widely used Message Passing Interface (MPI) implementation, has undergone significant enhancements. Here, this paper presents four major contributions that prepare MPICH for the exascale transition. First, we describe a lightweight communication stack that leverages the advanced features of modern NICs to maximize hardware acceleration. Second, our work showcases a highly scalable multithreaded communication model that addresses the complexities of concurrent environments. Third, we introduce GPU-aware communication capabilities that optimize data movement in GPU-integrated systems. Finally, we present a new datatype engine aimed at accelerating the use of MPI derived datatypes on GPUs. These improvements in the MPICH library not only address the immediate needs of exascale computing architectures but also set a foundation for exploiting future innovations in high-performance computing. By embracing these new designs and approaches, MPICH-derived libraries from HPE Cray and Intel were able to achieve real exascale performance on OLCF Frontier and ALCF Aurora respectively.

Guo, Yanfei [Argonne National Laboratory (ANL), Ar↗

Titanium-Cerium Electrode-Decoupled Redox Flow Batteries Integrated With Fossil Fuel Assets For Load-Following, Long-Duration Energy Storage

Operation of fossil plants at partial capacity with frequent cycling results in decreased efficiency, increased emissions and increased wear and maintenance. The objective of this project is to advance the integration of a titanium-cerium electrode-decoupled redox flow battery (RFB) system with conventional fossil-fueled power plants through technical and economic system-level studies and component scale-up and R&D. The Ti-Ce chemistry has a pathway to meet the DOE cost targets of $\$$100/kWh and $\$$0.05/kWh-cycle owing to the use of low-cost, earth abundant elemental actives and incorporation of inexpensive carbon felt electrodes and non-fluorinated anion exchange membrane (AEM) separators. The initial unit cell design was scaled up, with some modifications made to improve ease of manufacturing, from 25 cm 2 cell area to 400 cm 2 . Electrochemical tests demonstrated operation at a current density up to 50 mA/cm 2 , which is on par with other commercial RFB offerings. Furthermore, the Ti-Ce technology developed by WashU was evaluated and tested by industrial team partner, Giner, Inc., in their modular 3-cell stack. Several cell design modifications and alternate component material selections were successfully implemented to accommodate this chemistry while reducing polarization and leakage. Results from stack testing show high columbic efficiency and indicate that further optimization of cell compression and components will lead to successful operation of the Ti-Ce ED-RFB over longer duration at the multi-cell stack level. Engineering and cost analysis showed that an RFB system with power output on the order of 100 MW and with a charge/discharge duration of approx. 12 hours is the most cost effective for integration with fossil plants. At this scale, projected cycling of fossil fuel power plants can be significantly reduced. The use of a storage system is shown to reduce the fossil plant standalone cost of electricity by $\$$7/MWh, through increased capacity factor and improved average efficiency, in the scenario of high penetration of renewable power.

20 FOSSIL-FUELED POWER PLANTS↗

Optimization Methodology of Pebble Bed HTGR Start-Up and Running-in Strategy

In recent years interest in advanced reactor technologies has increased significantly. However, the methods used for analysis of traditional nuclear reactors are insufficient to consider all the different and varied advanced reactor designs without further development. One promising advanced reactor design is the pebble bed reactor (PBR). PBRs possess unique operational and fuel cycle features that require the development of specific analysis methodologies to adequately design and analyze the systems. There is a need in PBR research for a capability to analyze and optimize the process of transitioning from the start-up reactor core to the equilibrium core (known as the “running-in” of the reactor). The start-up of a PBR and the transition to the equilibrium core is a complex, multi-physics challenge that has not yet been well researched and has many opportunities for design, analysis, and optimization of the process. In this research, a methodology is defined to consider the potential strategies in PBR start-up and run-in to the equilibrium core. Multiple candidate software are considered, and their pros and cons are discussed for the PBR-specific application in the methodology. A preliminary software selection for the physics engine is made, and initial verification of key modules is performed. Software to support optimization of the reactor run-in strategies through reduced order modeling (ROM) and machine learning are considered. Challenges for a full implementation of the methodology are discussed. Additional code selections and verification of models relevant to the application are needed before full demonstration of the methodology can be achieved and an optimal strategy determined.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗

NETL Direct Air Capture Center

In 2022 Congress authorized the $25M National Energy Technology Laboratory Direct Air Capture Center. The facility will be specifically targeted at accelerating the commercialization of technologies beyond the conceptual stage which have not yet reached full pilot-scale (TRL 3 to 6). The ability to operate over a wide range of conditions will help the developers to understand how their technologies respond in different climates, from summer to winter and arid to tropical. NETL recognizes that DAC technology is still early in its evolution, and a wide variety of highly varied technologies are being explored. The Center will be designed with substantial flexibility to accommodate the rapidly evolving technological landscape. Testing systems at three scales will be included: lab-scale systems designed to examine the long-term stability of DAC materials, bench-scale module testing systems capable of probing flow dynamics, and small pilot-scale skid rooms able to test prototype DAC units under a wide variety of climate conditions. The NETL DAC Center will feature dedicated engineering, technician, scientific and logistical support for experimental system design, installation, operation of experiments, and interpretation of results for projects including but not limited to kinetics of absorption/desorption, thermal duty, and post-mortem elemental characterization to understand degradation. The NETL DAC Center projects will also have access to dedicated process modeling and analysis to evaluate the technoeconomic aspects of new technologies. NETL’s Systems Engineering and Analysis (SEA) team, the Carbon Capture Simulation Initiative (CCSI), and the Institute for the Design of Advanced Energy Systems (IDAES) are all potential collaborators with NETL’s testing partners from industry, academia, and other research institutions. NETL also has world class capabilities in device scale modeling (i.e., MFIX) that will be available to help design more efficient contactors and optimize unique internal configurations that can be realized by advanced manufacturing. The talk will cover the design and capabilities of the center, the planned availability, and feedback will be solicited from the audience on DAC testing needs.

Luebke, David↗

Accelerating commercialization of direct air capture technology

In 2022 Congress authorized the $25M National Energy Technology Laboratory Direct Air Capture Center. The facility will be specifically targeted at accelerating the commercialization of technologies beyond the conceptual stage which have not yet reached full pilot-scale (TRL 3 to 6). The ability to operate over a wide range of conditions will help the developers to understand how their technologies respond in different climates, from summer to winter and arid to tropical. NETL recognizes that DAC technology is still early in its evolution, and a wide variety of highly varied technologies are being explored. The Center will be designed with substantial flexibility to accommodate the rapidly evolving technological landscape. Testing systems at three scales will be included: lab-scale systems designed to examine the long-term stability of DAC materials, bench-scale module testing systems capable of probing flow dynamics, and small pilot-scale skid rooms able to test prototype DAC units under a wide variety of climate conditions. The NETL DAC Center will feature dedicated engineering, technician, scientific and logistical support for experimental system design, installation, operation of experiments, and interpretation of results for projects including but not limited to kinetics of absorption/desorption, thermal duty, and post-mortem elemental characterization to understand degradation. The NETL DAC Center projects will also have access to dedicated process modeling and analysis to evaluate the technoeconomic aspects of new technologies. NETL’s Systems Engineering and Analysis (SEA) team, the Carbon Capture Simulation Initiative (CCSI), and the Institute for the Design of Advanced Energy Systems (IDAES) are all potential collaborators with NETL’s testing partners from industry, academia, and other research institutions. NETL also has world class capabilities in device scale modeling (i.e., MFIX) that will be available to help design more efficient contactors and optimize unique internal configurations that can be realized by advanced manufacturing. The talk will cover the design and capabilities of the center, the planned availability, and feedback will be solicited from the audience on DAC testing needs.

Luebke, David↗

Engineering acid-base active sites on an N-doped biochar catalyst for microwave-assisted biodiesel production from waste cooking oil

Acid-base bifunctional catalysts play a crucial role in converting high-free fatty acid (FFA) feedstocks into biodiesel by enabling the simultaneous esterification and transesterification of triglycerides in a single step, thereby minimizing saponification and streamlining the process. In this study, we report the design and development of a novel N-doped acid-base bifunctional biochar catalyst synthesized from renewable biomass precursors- glucose and chitosan. The catalyst’s acidic sites were introduced via surface functionalization with o-sulfobenzoic acid cyclic anhydride, grafting -SO₃H groups onto the carbon framework, while basic sites were generated from amine functionalities (-NH) derived from chitosan, yielding a robust and truly bifunctional surface. The catalyst was characterized and used for the microwave-assisted transesterification of waste cooking oil, and process optimization using response surface methodology (RSM-CCD) yielding a maximum biodiesel yield of 98.8 ± 0.4% under optimal conditions (methanol-to-oil molar ratio 20:1, catalyst loading 5.7 wt%, temperature 99 °C, and reaction time 46.6 min). The catalyst demonstrated good stability, maintaining a yield of 92.2 ± 0.4% after eight reuse cycles. A Life Cycle Assessment (LCA) conducted for 1 kg of biodiesel production revealed a global warming potential of 0.85 kg CO 2 eq and human toxicity potential of 1.59 kg 1,4-DB eq, with the largest environmental contributions arising from catalyst preparation and reuse. In conclusion, this work highlights a green and circular approach to biodiesel production, combining renewable catalyst design, waste feedstock utilization, and quantitative sustainability assessment to guide future developments in sustainable catalysis and biofuel engineering.

Bifunctional catalyst↗

IER-517: Molybdenum Optimized Benchmark System Demonstrating Integral Correlations (MOBY DICK)

Nuclear criticality experiments are essential to the validation of nuclear data used in simulation software. The quality of nuclear data becomes paramount as simulation software becomes more relied upon for criticality safety studies and designs of nuclear systems. To improve the quality of nuclear data, experimenters can design critical experiments that are sensitive to isotope reaction pairs in materials of interest. The efforts conducted by the Organisation for Economic Co-operation and Development - Nuclear Energy Agency (OECD-NEA) Working Party on Nuclear Criticality Safety (WPNCS) Subgroup 8: Preservation of Expert Knowledge and Judgement Applied to Criticality Benchmarks (SG8) to categorize benchmarks according to their usefulness for nuclear data validation have been of great importance. Based on the OECD studies benchmark experiments included in the International Criticality Safety Benchmark Evaluation Project (ICSBEP) Handbook are concisely used by nuclear data evaluators, criticality safety engineers and others to validate nuclear data and simulation results. A lack of benchmarks sensitive to molybdenum in the (ICSBEP), particularly in the intermediate range, was noted by Los Alamos National Laboratory (LANL), the French Institut de Radioprotection et de Sûreté Nucléaire (IRSN), and Y-12 National Security Site prompting them to submit a joint integral experiment request to the Nuclear Criticality Safety Program (NCSP) in 2019. The request included both HEU and Plutonium systems in order to validate differential nuclear data focusing on the intermediate energy range but also includes thermal and fast configurations. This document represents the preliminary design work for a series of molybdenum integral experiments known as Molybdenum Optimized Benchmark System Demonstrating Integral Correlations (MOBY DICK).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

A methodology for decay heat characterization in molten salt reactors

Accurate decay heat prediction in molten salt reactors (MSRs) faces dual challenges: complex operational uncertainties and the need for interpretable models compatible with engineering workflows. This work presents a hybrid machine learning and segmented polynomial methodology that addresses both requirements through three key innovations. First, a modular data architecture encodes MSR-specific operational parameters (power density: 1-100 W cm -3 , humidity: 0-0.1 wt %, air ingress: 0-0.1 mol %) with uncertainty-aware temporal discretization spanning 15 orders of magnitude. Second, region-optimized machine learning models achieve 92.3 % root mean square error (RMSE) reduction over conventional polynomials while maintaining physical interpretability through automated piecewise equation generation. Third, dual front-end interfaces accelerate safety analyses — a Jupyter environment enables researchers to explore 10,000+ parameter combinations via interactive widgets, while a Streamlit web application reduces design iteration cycles through production-grade visualization tools. Operational deployment demonstrates prediction times of only a couple hundred milliseconds for 10 4 years decay profiles, enabling real-time optimization of spent fuel container designs.

42 - ENGINEERING↗

Multidimensional simulations of Mckenna-driven flow tube configuration: Investigating non-ideality in NO x formation flow tube experiments

Multidimensional simulations have been conducted to simulate atmospheric pressure, flat-flame/McKenna-burner-driven-flow tube experiments targeted to obtain NO x speciation data for predicting/analyzing syngas combustion emissions. In a prior work, we demonstrated the impacts of multidimensional transport on post flame region prediction departures from those assuming unidimensional flow/transport conditions. In this work, we develop and utilize a multidimensional laminar reacting flow solver to simulate the fully coupled flame and post flame regions to further elucidate the impacts of the earlier unidimensional modeling assumptions on interpreting post flame NO x experimental data. The model is used to simulate a lean, premixed syngas/air flame and its associated post flame regions within a cylindrical flow-tube-like arrangement. The combustion process takes place under atmospheric condition with trace amount of NO x seeding fed into the inlet gas stream. The spatial evolution of NO x species (NO and NO 2 ) in the flame and in the post-combustion zone suggests two distinct regions: 1) a region encompassing the flame structure itself; and 2) a post flame region in which the temperature decays due to both axial and radial transport processes. The predictions show that for the conditions studied, a pulsatile flow field exists due to the formation of an expanding and contracting recirculation zone in the outer periphery of the flow tube. By resolving the nature of the flow, the resulting time-averaged temperature and species concentrations show improved agreement with existing experimental measurements. The flow-field interaction results in radial inhomogeneities in the NO 2 profiles with the maximum concentration offset from the flow centerline. The location of the peak in NO 2 is coupled with radial temperature gradients from wall cooling effects and their significant influence on NO/NO 2 interconversion kinetics, producing notable NO 2 accumulation in regions near the wall. Geometrical configurations capable of suppressing/minimizing the pulsatile nature are also investigated and the results are compared. Other experimental configurations could be considered in parametric simulations to determine the optimal configuration that would minimize non-idealities in the observations. The work shows the value in performing such computations in advance of settling on a particular design for flow tube/flow reactor experiments.

42 ENGINEERING↗