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

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At least 55 records · Page 3

Irreversible oxygen poisoning: Modeling the initial water dissociation kinetics on δ-Pu(111) and δ-Pu(100) through density functional theory

In this work, the initial kinetics of water dissociation on two facets of δ-plutonium, δ-Pu(111) and δ-Pu(100), are explored through density functional theory in order to understand how water dissociation occurs on these facets. We explored the dissociation of water via the formation of hydroxyls, atomic hydrogen, and atomic oxygen species on each facet. We calculate low energetic barriers for water to split to adsorbed hydrogen and hydroxyl species at 0.19 eV for δ-Pu(111) and 0.07 eV for δ-Pu(100). The hydroxyl has a barrier of 0.64 and 0.37 eV to cleave the hydrogen–oxygen bond on δ-Pu(111) and δ-Pu(100), respectively. Due to the highly exergonic adsorption free energy of atomic oxygen of −2.10 eV, the metallic surfaces are found to be fully covered in oxygen, even with the inclusion of oxygen lateral interactions. When combined with the reaction thermodynamics, this free energy of adsorption forms a molecular oxygen desorption barrier greater than 9.51 eV (918 kJ/mol). These results, combined with simulated temperature programed desorption spectra, indicate that oxygen formed via water dissociation on δ-Pu (111) and (100) facets induces an irreversible poison that prevents further reaction of water directly on metallic plutonium surfaces, most likely due to the strong hybridization of the Pu and O valence states. Therefore, these results imply that another mechanism is responsible for the continuously experimentally measured water dissociation, which is most likely due to the Pu oxide.

36 MATERIALS SCIENCE↗

Status of ORNL TSL evaluations [Slides]

This lecture provides details on the status of ORNL TSL evaluations. Main sections include modeling of concrete, updates of polyethylene evaluation, and initial transmission measurements at Oak Ridge National Labatory (ORNL). The presentation Conclusions show that literature review and initial modeling of concrete components have been performed. INS and transmission measurements of concrete and hydrated cement have been also planned. Additionally, A new TSL library for Polyethylene was created and submitted to NNDC and development for a new transmission capability at ORNL is underway.

36 MATERIALS SCIENCE↗

Virtual Synchronous Machine Grid-Forming Inverter Model Specification (REGFM_B1)

This report describes a generic virtual synchronous machine (VSM) grid-forming inverter (GFM) model - REGFM_B1. The initial model specification was proposed by Pacific Northwest National Laboratory (PNNL), General Electric (GE), and Electric Power Research Institute (EPRI). Siemens Gamesa Renewable Energy (SGRE) also provided inputs to the specification. The model specification has been revised multiple times based on the discussions between all the contributors listed in this report. This work was funded by the Universal Interoperability for Grid-Forming Inverters (UNIFI) Consortium. This generic model is developed to help the utility industry understand the concept of VSM GFMs. The model could be used to represent equipment for long-term planning studies where vendor-specific models are not available. As equipment mature and improve, generic models will be updated to capture the new functionalities of GFMs. It is not intended that these models will always remain representative of all future GFM technologies.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Watch and learn—a generalized approach for transferrable learning in deep neural networks via physical principles

Transfer learning refers to the use of knowledge gained while solving a machine learning task and applying it to the solution of a closely related problem. Such an approach has enabled scientific breakthroughs in computer vision and natural language processing where the weights learned in state-of-the-art models can be used to initialize models for other tasks which dramatically improve their performance and save computational time. Here we demonstrate an unsupervised learning approach augmented with basic physical principles that achieves fully transferrable learning for problems in statistical physics across different physical regimes. By coupling a sequence model based on a recurrent neural network to an extensive deep neural network, we are able to learn the equilibrium probability distributions and inter-particle interaction models of classical statistical mechanical systems. Our approach, distribution-consistent learning, DCL, is a general strategy that works for a variety of canonical statistical mechanical models (Ising and Potts) as well as disordered interaction potentials. Using data collected from a single set of observation conditions, DCL successfully extrapolates across all temperatures, thermodynamic phases, and can be applied to different length-scales. This constitutes a fully transferrable physics-based learning in a generalizable approach.

97 MATHEMATICS AND COMPUTING↗

OReole-FM: successes and challenges toward billion-parameter foundation models for high-resolution satellite imagery

While the pretraining of Foundation Models (FMs) for remote sensing (RS) imagery is on the rise, models remain restricted to a few hundred million parameters. Scaling models to billions of parameters has been shown to yield unprecedented benefits including emergent abilities, but requires data scaling and computing resources typically not available outside industry R&D labs. In this work, we pair high-performance computing resources including Frontier supercomputer, America's first exascale system, and high-resolution optical RS data to pretrain billion-scale FMs. Our study assesses performance of different pretrained variants of vision Transformers across image classification, semantic segmentation and object detection benchmarks, which highlight the importance of data scaling for effective model scaling. Moreover, we discuss construction of a novel TIU pretraining dataset, model initialization, with data and pretrained models intended for public release. By discussing technical challenges and details often lacking in the related literature, this work is intended to offer best practices to the geospatial community toward efficient training and benchmarking of larger FMs.

Ambrozio Dias, Philipe↗

Sea Ice Rheology Experiment (SIREx): 1. Scaling and Statistical Properties of Sea-Ice Deformation Fields

As the sea-ice modeling community is shifting to advanced numerical frameworks, developing new sea-ice rheologies, and increasing model spatial resolution, ubiquitous deformation features in the Arctic sea ice are now being resolved by sea-ice models. Initiated at the Forum for Arctic Modeling and Observational Synthesis, the Sea Ice Rheology Experiment (SIREx) aims at evaluating state-of-the-art sea-ice models using existing and new metrics to understand how the simulated deformation fields are affected by different representations of sea-ice physics (rheology) and by model configuration. Part 1 of the SIREx analysis is concerned with evaluation of the statistical distribution and scaling properties of sea-ice deformation fields from 35 different simulations against those from the RADARSAT Geophysical Processor System (RGPS). For the first time, the viscous-plastic (and the elastic-viscous-plastic variant), elastic-anisotropic-plastic, and Maxwell-elasto-brittle rheologies are compared in a single study. We find that both plastic and brittle sea-ice rheologies have the potential to reproduce the observed RGPS deformation statistics, including multi-fractality. Model configuration (e.g., numerical convergence, atmospheric representation, spatial resolution) and physical parameterizations (e.g., ice strength parameters and ice thickness distribution) both have effects as important as the choice of sea-ice rheology on the deformation statistics. It is therefore not straightforward to attribute model performance to a specific rheological framework using current deformation metrics. In light of these results, we further evaluate the statistical properties of simulated Linear Kinematic Features in a SIREx Part 2 companion paper.

54 ENVIRONMENTAL SCIENCES↗

Ensemble Spread Behavior in Coupled Climate Models: Insights From the Energy Exascale Earth System Model Version 1 Large Ensemble

AbstractAssessing uncertainty in future climate projections requires understanding both internal climate variability and external forcing. For this reason, single‐model initial condition large ensembles (SMILEs) run with Earth System Models (ESMs) have recently become popular. Here we present a new 20‐member SMILE with the Energy Exascale Earth System Model version 1 (E3SMv1‐LE), which uses a “macro” initialization strategy choosing coupled atmosphere/ocean states based on inter‐basin contrasts in ocean heat content (OHC). The E3SMv1‐LE simulates tropical climate variability well, albeit with a muted warming trend over the twentieth century due to overly strong aerosol forcing. The E3SMv1‐LE's initial climate spread is comparable to other (larger) SMILEs, suggesting that maximizing inter‐basin ocean heat contrasts may be an efficient method of generating ensemble spread. We also compare different ensemble spread across multiple SMILEs, using surface air temperature and OHC. The Community Earth system Model version 1, the only ensemble which utilizes a “micro” initialization approach perturbing only atmospheric initial conditions, yields lower spread in the first ∼30 years. The E3SMv1‐LE exhibits a relatively large spread, with some evidence for anthropogenic forcing influencing spread in the late twentieth century. However, systematic effects of differing “macro” initialization strategies are difficult to detect, possibly resulting from differing model physics or responses to external forcing. Notably, the method of standardizing results affects ensemble spread: control simulations for most models have either large background trends or multi‐centennial variability in OHC. This spurious disequlibrium behavior is a substantial roadblock to understanding both internal climate variability and its response to forcing.

Stevenson, Samantha↗

Toadstool Deep Learning Framework

SAND2025-11741O Toadstool is a deep learning framework and support library that provides PyTorch boiler plate training and testing loops. This enables the user to remember parts and customize a callback interface. Toadstool also provides useful callbacks and other methods for deep learning experimentation. The framework also implements publicly available temperature and calibration methods, model initialization methods, learning rate schedulers, and model evaluation methods. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Heidbrink, Scott↗

Quantifying microbial roles in environmental iron oxidation via an integrated kinetics, `omics and metabolic modeling study (Final Report)

Iron oxyhydroxides are extremely reactive components of environmental systems, and therefore exert a strong influence on biogeochemical cycles. These oxyhydroxides strongly adsorb many biologically-relevant elements, including organic carbon and phosphate, as well as a wide range of metals including uranium and actinide species. Thus, the formation mechanism of iron oxyhydroxides are key to understanding both nutrient and contaminant cycling. Microorganisms can catalyze iron oxidation and promote the formation of Fe biominerals and thus are increasingly recognized as important players in biogeochemical cycling. However, it is completely unknown how much of environmental iron oxidation is biologically mediated versus abiotic, and various challenges in studying microbial iron oxidation have hindered accurate incorporation into hydrobiogeochemical models. The overarching goal of our work was to quantify and constrain microbial iron oxidation rates and use ‘omics to gain insight into the controls on this process, while developing tools to enable integration of biotic iron oxidation into hydrobiogeochemical models. Our work focused on the Savannah River Site (SRS) in South Carolina, where extensive microbial iron oxidation has been observed. At Tims Branch, part of the Argonne National Laboratory Wetland Hydrobiogeochemistry Science Focus Area (Argonne SFA), where groundwater discharges into a stream, iron-oxidizing microbial mats form and appear to be a major sink of uranium. In the wetlands that surround Tims Branch, there are wide swaths of iron microbial mats and flocs (mobilized mat). We measured biotic and abiotic iron oxidation rates using mats and water sampled from these sites and found that iron oxidation is primarily carried out by chemolithotrophic microorganisms. The resulting rate constants can be incorporated into models. These mats were characterized by metagenomics and metatranscriptomics, which showed that aerobic chemolithotrophs were the dominant iron-oxidizing bacteria (FeOB), and these included Gallionellaceae and Leptothrix, and possibly Rhodoferax, which is known as an Fe-reducer but may also oxidize Fe(II). This demonstrated that diverse FeOB can coexist and suggests that there are a range of niches and therefore drivers of chemolithotrophic iron oxidation. Analysis of reconstructed genomes strongly suggests that a major factor in diversity is carbon source, as genomes contained varied pathways for autotrophy and heterotrophy. We performed an in-depth analysis of Leptothrix ochracea genomes, since this sheath-former is one of the primary mat builders, yet its physiology remained unresolved. A combination of genomics, transcriptomics, and metabolic modeling suggest that L. ochracea grows mixotrophically using a combination of Fe(II) and organics for energy and both inorganic and organic carbon to create biomass. This contrasts with the largely autotrophic Gallionellaceae (Gallionella, Sideroxydans, and Ferriphaselus) also present in the mats and flocs. Remarkably, multiple FeOB, both Leptothrix and Gallionellaceae, showed activity in response to Fe(II) in live mat incubations. We tracked the gene expression of individual MAGs to Fe(II) and found that various autotrophic and heterotrophic FeOB responded to Fe(II), increasing expression of both carbon fixation and organic utilization genes. The results of the integrated field, kinetics, and omics studies give detailed insight into 1) the taxa that oxidize Fe, and 2) how they connect Fe, C, and N cycles. Towards the goal of connecting omics data to hydrobiogeochemical models, we worked with the KBase team to create a template metabolic model for chemolithotrophic iron oxidation. We initially modeled the well-characterized isolate Gallionellaceae Sideroxydans lithotrophicus, and also applied the model to the mixotroph L. ochracea. In all, we have characterized diverse FeOB in a representative wetland system and solved key problems that enable better incorporation of iron-oxidizing microbes into hydrobiogeochemical models.

54 ENVIRONMENTAL SCIENCES↗

Three-dimensional cooperative inversion of airborne magnetic and gravity gradient data using deep-learning techniques

Using multiple geophysical methods has become a prevailing approach in numerous geophysical applications to investigate subsurface structures and parameters. These multimethod-based exploration strategies have the potential to greatly diminish uncertainties and ambiguities encountered during geophysical data analysis and interpretation. One of the applications is the cooperative inversion of airborne magnetic and gravity gradient data for the interpretation of data obtained in mineral, oil and gas, and geothermal explorations. In this paper, a unified cooperative inversion framework is designed by combining the standard separate inversions with a deep neural network (DNN), which serves as the link between different types of data. A well-trained DNN takes the separately inverted susceptibility and density models as the inputs and provides improved models that will be used as the initial models of deterministic inversions. A two-round iteration strategy is adopted to guarantee the reasonability of the recovered models and overall efficiency of the inversion. In addition, this deep-learning (DL)-based framework demonstrates excellent generalization abilities when tested on models that are entirely distinct from the training data sets. The framework can easily incorporate multiphysics without necessitating any structural changes to the network. Synthetic experiments validate that our DL-based method outperforms conventional separate inversions and cross-gradient-based joint inversion in view of the accuracy of the recovered models and inversion efficiency. Successful application to field data further verifies the effectiveness of our DL-based method.

Geochemistry & Geophysics↗

Region-based convolutional neural network for wind turbine wake characterization from scanning lidars

A convolutional neural network is applied to lidar scan images from three experimental campaigns to identify and characterize wind turbine wakes. Initially developed as a proof-of-concept model and applied to a single data set in complex terrain, the model is now improved and generalized and applied to two other unique lidar data sets, one located near an escarpment and one located offshore. The model, initially developed using lidar scans collected in predominantly westerly flow, exhibits sensitivity to wind flow direction. The model is thus successfully generalized through implementing a standard rotation process to scan images before input into the convolutional neural network to ensure the flow is westerly. The sample size of lidar scans used to train the model is increased, and along with the generalization process, these changes to the model are shown to enhance accuracy and robustness when characterizing dissipating and asymmetric wakes. Applied to the offshore data set in which nearly 20 wind turbine wakes are included per scan, the improved model exhibits a 95% success rate in characterizing wakes and a 74% success rate in characterizing dissipating wake fragments. The improved model is shown to generalize well to the two new data sets, although an increase in wake characterization accuracy is offset by an increase in model sensitivity and false positive wake identifications.

17 WIND ENERGY↗

Development of the INL Thermal Energy Distribution System (TEDS) in the Modelica Eco-System for Validation and Verification

This report provides an overview on the development of the Thermal Energy Distribution System (TEDS) in the Modelica process model eco-system at Idaho National Laboratory as part of the integrated energy system initiative. Model development has led to the creation of a dynamic process model of the experimental TEDS facility housed within the Engineering Science Laboratory (ESL) at INL. The model was then used during the pre-construction phase of the experimental effort to inform experimental design (insulation requirements, bypass line placement, expected performance of components) and to test innovative control schemes prior to the initial operation. The TEDS model developed in Modelica includes the primary components of the TEDS experimental unit including: a 200kW Chromalox heater, a single-tank packed bed thermal energy storage system filled with 0.125 inch Alumina (Al 2 O 3 ), an ethylene-glycol to Therminol-66 heat exchanger, system piping, six control valves, and all associated temperature, pressure, and mass flow sensors. The model does not include nitrogen fill gas tanks, or associated overfill tanks, as these are not part of standard system control. Two simulation sets were run. The first is a five-hour test that operates as a shakedown test for the facility. This simulation puts the facility through all five potential operating modes and showcases the ability of valving, control sensors, and component controllers to meet the system demands. The second case imposes a typical summer day demand on the system from a region with mixed commercial and residential electrical needs where the generator alone cannot meet peak demand but instead requires the thermal storage unit to act as a peaking unit. Over the course of the fifteen-hour discharge cycle heat losses account for a heat loss of approximately 15°C in outlet temperature. Such heat losses would lead to a decrease in overall system efficiency and may lead to additional design changes for such designs in the future that may include a topping heater. Through commencement of this work, a systems level model of TEDS with associated control systems, sensors, piping diameters, and component capabilities has been created. This model has been utilized in the pre-experimental phase to inform system design, insulation thicknesses, and potential control schemes to operate the system effectively and safely. Once TEDS begins operation, this model will be refined, tuned, and used for validation and verification purposes.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Observation of a single protein by ultrafast X-ray diffraction

* runs/ - The raw data from the pnCCD * histograms.h5 - Histogram of the values recorded by each pixel throughout the data acquisition. Used for pedestal and gain correction. * mask.h5 - Detector bad pixels mask. * 1SS8.pdb - PDB model of the assembled GroEL 14-mer, from the 1SS8 PDB entry. * 1SS8_H2O.pdb - Hydrated version of the assembled GroEL 14-mer, derived from the 1SS8 PDB entry. The various hydrated models are created by removing water from this initial model. * rotations.h5 - Quaternions of the rotations used for template matching

European XFEL↗

Modeling Molten Salt Spreading and Heat Transfer using MELTSPREAD – An Uncertainty Analysis

This report summarizes spreading and heat transfer results for molten salt pouring onto a flat stainless steel substrate that were calculated using MELTSPREAD to gain insight into bulk salt behavior during a molten salt spill accident. MELTSPREAD was developed at Argonne to model the one-dimensional flow and freezing behavior of molten corium and is being applied to model molten salts for the first time as part of this work. An uncertainty analysis of thermophysical properties and spill conditions was performed using MELTSPREAD to determine which properties and conditions have the greatest impact on model outcome. The model was run with and without the inclusion of decay heat. Eutectic FLiNaK was used as the salt composition because it is well-characterized and appropriate for model development. Small salt volumes were used for the initial model runs described in this report so that the model results can be compared to the results from ongoing experiments on molten salt spreading and heat transfer currently being conducted at Argonne at a benchtop scale. The spreading of a small volume of FLiNaK (50 mL) was found to be limited by the balance between the molten salt surface tension and gravity and not by freezing for the pour conditions and assumed mechanisms of heat transfer in the model. Heat transfer from the salt was highly inefficient to due to its low thermal conductivity, high heat capacity, and high heat of fusion and varying these properties had no effect on the spreading behavior. Changing the viscosity and density of the salt slightly affected the spreading behavior. Setting the salt surface tension to approximately zero to simulate the salt wetting the substrate had the greatest effect on the spreading behavior and this increased both the spreading velocity and overall spreading area. Including decay heat in the model had a significant effect on the long-term cooling behavior of the salt but had no effect on the overall spreading behavior. Future effort should involve modeling a larger volume of molten salt to represent a reactor case spill scenario because the spreading behavior of large volumes of salt may differ from the small volumes that were the focus of this document.

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

Models and Strategies for Optimal Demand Side Management in the Chemical Industries

Deregulation and the increase of renewable electricity generation from wind and solar photovoltaics have transformed the U.S. electricity market. Economic and environmental benefits notwithstanding, the presence of renewables has increased variability and uncertainty on the supply side of the grid. Managing demand, rather than generation – a strategy referred to as “demand response (DR)” – is an attractive approach for mitigating this imbalance. DR efforts aim to reduce electricity usage during peak demand times, lessening stress on the grid. Industrial users are particularly attractive entities for DR participation since they present large, localized loads that can provide significant relief on grid demand and –unlike other large loads, such as buildings – are minimally dependent on human needs and preferences. In this project, we accomplished three main objectives. (1) We developed data-driven low-order DR scheduling-relevant dynamic models of chemical processes. Concurrently, we studied the formulation and solution of the associated optimal DR production scheduling problems. (a) A prototype air separation unit (ASU) model was used to generate simulated operating data for initial modeling efforts, which enabled the later use of industrial data for data-driven modeling. (b) We utilized Hammerstein-Wiener (HW) and Finite Step Response (FSR) models to represent nonlinear plant dynamics. (c) The HW models were linearized using exact linearization so they could potentially be embedded in power system models, which are formulated as mixed integer linear programs (MILPs). (d) We solved DR optimization problems under uncertainty and found that even naïve predictions of electricity price and product demand led to significant cost savings benefits. (2) Our DR scheduling optimization problem formulations are amenable to real-time solution. (a) We utilized Lagrangian Relaxation (LR) to efficiently solve the optimization problem by decoupling subproblems linked by complicating constraints. (b) We have achieved computation times for the 3-day DR scheduling problem of an ASU as low as 1.88 minutes. (3) Our representations of the DR behavior of chemical process as grid-level batteries were embedded in power system models. (a) For a small-scale grid, we found that incorporating the dynamics of the chemical plant in the optimal power flow calculations resulted in better resource management leading to up to 15% and 46% cost reduction for the grid and chemical plant operations, respectively, during periods of power line congestion. We have published several works dedicated to modeling and solving DR optimization problems from the user side. These were published in top peer-reviewed journals and are summarized in this report. The most recent work (and papers in preparation) considers DR scheduling from the grid side. Future efforts will consider networked plants (e.g., air separation units operating on a common pipeline) for DR participation, which is expected to amplify the capabilities of industrial DR participants to perform load-shifting. Our consideration of uncertainty in DR has inspired future directions in this area as well: we plan to develop multistage methods to fully account for the effects of uncertainty in DR scheduling.

24 POWER TRANSMISSION AND DISTRIBUTION↗

An Integrated Simulation of Multiple-Pass U-10Mo Alloy Hot Rolling and Static Recrystallization

To achieve a desired microstructure and minimize the thickness variation in rolled foils, researchers must understand the effects of foil fabrication process variables on microstructure evolution. We developed an integrated simulation of deformation and recrystallization that employs the finite element method (FEM) and the kinetic Monte Carlo (KMC) Potts model, respectively, to investigate microstructure evolution during multiple-pass hot rolling and heat treatment in polycrystalline U-10Mo fuel. Scanning electron microscopy and electron backscatter diffraction images of microstructures were directly used as input in FEM calculation of deformation, and the calculated strains were used to determine the driving force of nucleation and growth of recrystallized grains in the Potts model. Grain structures predicted by the Potts model were used to update the grain structure and material properties for FEM. Simulation alternated between FEM and the Potts model to simulate grain structure evolution during multiple rolling and heat treatments. The initial model parameters were determined by benchmarking the recrystallization kinetics against experimental data. Then, the model was applied to predict the grain structure evolution. Results showed that our model can capture the coupling between deformation and recrystallization and can quantitatively reproduce the observed U-10Mo recrystallization and grain growth kinetics. The simulation results demonstrated that the developed model can predict U-10Mo grain structures as a function of initial microstructure and foil fabrication parameters.

36 MATERIALS SCIENCE↗

Qualification of ANSI/HPS N13.1-2011 Mixing Criteria by Computational Fluid Dynamics Modeling for the 3430 Building Fan Addition and Increased Ventilation Capacity

Additional ventilation capacity has been designed for the 3430 Building filtered exhaust stack system. The updated system will increase the number of fans from two to three and include new ductwork with a larger diameter to integrate the new fan into the existing stack. Stack operations will involve running various fan combinations at any given time. The air monitoring system of the existing two-fan stack previously was found to comply with the American National Standards Institute/Health Physics Society (ANSI/HPS) N13.1-1999 standard. Full-scale, three-dimensional computational fluid dynamics (CFD) modeling was used to evaluate the modified three-fan system for compliance with the ANSI/HPS N13.1-2011 standard, which essentially is equivalent to the ANSI/HPS N13.1-1999 standard. The four mixing criteria evaluated are 1) flow angle, 2) velocity, 3) gas tracer, and 4) particle tracer. Benchmarking of the CFD modeling methodology showed good agreement with previous testing used to qualify the stack, and modeling of the existing two-fan system showed good agreement with test data collected from the 3430 Building stack. Modeling was performed to develop a suitable three-fan design. Initial modeling of the three-fan design and basic ductwork showed that flow angles and velocity uniformity were acceptable; however, the gas tracer and particle tracer mixing results were not acceptable. To meet ANSI/HPS N13.1-2011 criteria, an air blender was added to the stack design.

42 ENGINEERING↗