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DOE OSTI2020

Applying Configurational Complexity to the 2D Ruddlesden–Popper Crystal Structure

The layered Ruddlesden–Popper crystal structure can host a broad range of functionally important behaviors. In this work, we establish extraordinary configurational disorder in a layered Ruddlesden–Popper (RP) structure using entropy stabilization assisted synthesis. A protype A 2 CuO 4 RP cuprate oxide with five cations on the A-site sublattice is designed and fabricated into epitaxial single crystal films using pulsed laser deposition. When grown on a near lattice matched substrate, the (La 0.2 Pr 0.2 Nd 0.2 Sm 0.2 Eu 0.2 ) 2 CuO 4 film features a T'-type RP structure with uniform A-site cation mixing and square-planar CuO4 units. These observations are made with a range of combined characterizations using X-ray diffraction, atomic-resolution scanning transmission electron microscopy, energy-dispersive X-ray spectroscopy, and X-ray absorption spectroscopy measurements. It is further found that heteroepitaxial strain plays an important role in crystal phase formation during synthesis. Compressive strain over ~1.5% results in the formation of a non-RP cubic phase consistent with a Cu X 2O 4 spinel structure. The ability to manipulate configurational complexity and move between 2D layered RP and 3D cubic crystal structures in cuprate and related materials promises to enable flexible design strategies for a range of functionalities, such as magnetoresistance, unconventional superconductivity, ferroelectricity, catalysis, and ion transport.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Codisposal Waste Package Loading Options for DOE SNF and HLW PPT

The U.S. Department of Energy (DOE) is responsible for managing spent nuclear fuel (SNF) that is currently in, or will in the future come into, its possession. DOE must continue to safely store that SNF, transport it to an interim storage site or a repository, and dispose of it. These fuels come from a wide range of reactor types with various cladding materials and enrichments. Many of these reactors, now decommissioned, had unique design features, such as core configuration, fuel element and assembly geometry, moderator and coolant materials, operational characteristics, and neutron spatial and spectral properties, resulting in a large diversity of reactor and fuel designs. Because of the wide variety and conditions of SNF, a robust DOE Standard Canister was proposed that would confine radionuclides and preclude moderator. The DOE Standard Canister had four variations: 3.05-meter (10-foot) or 4.57-meter (15-foot) length, and 45.7-cm (18-inch) or 61.0-cm (24-inch) diameter. For ultimate disposal in the Yucca Mountain Repository, these canisters were to be grouped with 61.0-cm (24-inch) diameter high level waste (HLW) canisters in a 2.13-meter (84-inch) diameter co-disposal waste package. The smaller 45.7-cm (18-inch) diameter DOE Standard Canister could be placed in the middle of five HLW canisters. The larger 61.0-cm (24-inch) diameter DOE Standard Canister would take the place of one of the five HLW canisters on the outer ring in the co-disposal waste package. No DOE Standard Canisters have been loaded. A preliminary evaluation has estimated the number of elements of a fuel type that can fit into the different sizes of the DOE Standard Canister, but no definitive loading configuration has been selected. Changing the loading configuration could impact the number of loadable DOE Standard Canisters and the number of co-disposal waste packages needed for eventual disposition. This paper conveys the ranges of DOE Standard Canisters and HLW canisters that may be produced under certain conditions. It also examines the differences in the estimated number of co-disposal waste packages produced for eventual disposal when using different loading strategies in the DOE Standard Canister for Advanced Test Reactor (ATR), Peach Bottom, and High Flux Isotope Reactor (HFIR) SNF. Changing the loading configurations of ATR, Peach Bottom, and HFIR SNF slightly impacted the number of co-disposal waste packages that may be needed for ultimate disposal. The change in loading configuration was more impactful when a different canister was used, as opposed to varying the number of elements that could fit inside the same size canister. In one case, a reduction of co-disposal waste packages could be achieved by allowing mixing of short HLW canisters with long DOE Standard Canisters. The main conclusion from this analysis is that the ratio between HLW canisters and DOE Standard Canisters will drive the total number of co-disposal waste packages. If too many HLW canisters (i.e., more than five times the number of 18-inch DOE standard canisters) or DOE Standard Canisters are produced, some co-disposal waste packages may not have all positions filled. A co-disposal waste package may be filled with all HLW with no DOE Standard Canister, or a co-disposal waste package could be filled with a single DOE Standard Canister. A ratio that does not closely align to optimum could allow for the design of waste packages that hold just HLW canisters or just DOE SNF canisters.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

DOE OSTI2020

Fuel injector including a lobed mixer and vanes for injecting alternate fuels in a gas turbine

A fuel injector for injecting alternate fuels having a different energy density in a gas turbine is provided. A first fuel supply channel (18) may be fluidly coupled to a radial passage (22) in a plurality of vanes (20) that branches into passages (24) (e.g., axial passages) to inject a first fuel without jet in cross-flow injection. This may be effective to reduce flashback in fuels having a relatively high flame speed. A mixer (30) with lobes (32) for injection of a second fuel may be arranged at the downstream end of a fuel delivery tube (12). A fuel-routing structure (38) may be configured to route the second fuel within a respective lobe so that fuel injection of the second fuel takes place radially outwardly relative to a central region of the mixer. This may be conducive to an improved (e.g., a relatively more uniform) mixing of air and fuel.

42 ENGINEERING↗

DOE OSTI2020

Co-Disposal Waste Package Loading Options for DOE SNF and HLW - 20331

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2020

Fast Magnetic Reconnection with Turbulence in High Lundquist Number Limit

Here, we use extensive 3D resistive MHD simulations to study how large-scale current sheets will undergo fast reconnection in the high Lundquist number S limit (above ~104), when the system is subject to different externally driven turbulence levels and the self-generated turbulence produced by 3D reconnection dynamics. We find that the normalized global reconnection rate ~0.01–0.13 is weakly dependent on S. Global reconnection with the classic inflow/outflow configurations is observed, and 3D flux ropes are hierarchically formed and ejected from reconnection regions. A statistical separation of the reconnected magnetic field lines follows a superdiffusive behavior, from which the rate is measured to be very similar to that obtained from the mixing of tracer populations. We find that the reconnection rate scales roughly linearly with the turbulence level during the peak of reconnection. This scaling is consistent with the turbulence properties produced by both the externally driven and self-generation processes. These results imply that large-scale thin current sheets tend to undergo rigorous reconnection.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Flame Characterization of a Hydrogen Micromix Burner using Experimental and Numerical Methods - Extended Abstract

Micromix combustion presents a promising solution for integrating hydrogen into gas turbine combustors, offering rapid and compact air-fuel mixing that effectively shortens the combustion zone and significantly reduces nitrogen oxides (NOX) emissions. A major challenge in hydrogen combustion systems is flashback, which is mitigated through short mixing lengths and high flow velocities. This study investigates three fuel injector designs – zero swirl, low swirl, and high swirl – for a 6-mm inner diameter nozzle, where hydrogen is injected through six 0.3 mm diameter holes in a jet-in-crossflow configuration relative to the airstream. Numerical simulations indicate stable flame formation, moderate peak flame temperatures, and subsequent low NOx potential for all designs. These injectors have been fabricated using additive manufacturing, and upcoming experiments will explore flame structure and NOx behavior across varying fuel injection angles, equivalence ratios and pre-mixer velocities. These efforts aim to advance the development of low-emission hydrogen micromix combustion.

hydrogen↗

DOE OSTI2019

Cookoff experiments of a melt cast explosive (Comp-B3)

Validated models of melt cast explosives exposed to accidental fires are essential for safety analysis. In the current work, we provide several experiments that can be used to develop and validate cookoff models of melt cast explosives such as Comp-B3 composed of 60:40 wt% RDX:TNT. We present several vented and sealed experiments from 2.5 mg to 4.2 kg of Comp-B3 in several configurations. We measured pressure, spatial temperature, and ignition time. Some experiments included borescope images obtained during both vented and sealed decomposition. We observed the TNT melt, the suspension of RDX particles in the melt, bubble formation caused by RDX decomposition, and bubble-induced mixing of the suspension. The RDX suspension did not completely dissolve, even as temperatures approached ignition. Our results contrast with published measurements of RDX solubility in hot TNT that suggest RDX would be completely dissolved at these high temperatures. These different observations are attributed to sample purity. We did not observe significant movement of the two-phase mixture until decomposition gases formed bubbles. Bubble generation was inhibited in our sealed experiments and suppressed mixing.

42 ENGINEERING↗

DOE OSTI2025

Shock tube simulations for the three-layer Richtmyer–Meshkov instability with single-mode and multimode perturbations

While the canonical two-component, single-mode Richtmyer–Meshkov instability (RMI) has been extensively studied, relatively less work has focused on the effects of an additional intermediate-density middle layer. This work investigates such three-material RMI configurations at two Atwood number scenarios using the ARES hydrodynamics code. After validation against previous experimental and computational studies, setups corresponding to recent three-layer shock tube experiments are simulated. Cases with both single-mode and multimode perturbations are studied to quantify mixing across the interface between the materials with highest and intermediate density. In particular, this work is able to comprehensibly examine differences between two- and three-dimensional setups for the single-mode and multimode problems. Observations from previous two-layer investigations still apply in the three-layer setup, but over the time horizons considered, there appears to be insufficient nonlinear mode coupling to create significant differences between two- and three-dimensional simulations following the first passage of a shock. Finally, additional reshock simulations have additional nonlinear growth that does result in expected differences between two- and three-dimensional cases in this three-layer setup, but significant differences do not manifest during the time horizon studied.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2025

Triaxiality and shape dynamics in 70 Ge

The electromagnetic properties of low-lying states in 70 Ge were investigated via multi-step Coulomb excitation of a 70 Ge beam impinging on a 208 Pb target at the ATLAS facility of the Argonne National Laboratory. A total of 27 transitional elements and six diagonal matrix elements coupling 11 low-lying states, were extracted from the measured cross sections. These were used to calculate reduced transition probabilities, spectroscopic quadrupole moments, and rotational invariant shape parameters, providing enhanced precision and expanding on previous studies. The experimental data were compared within several theoretical frameworks, including the generalized triaxial rotor model, configuration interaction shell-model calculations, and computations within the combined frameworks of relativistic density functional theory and the five-dimensional collective Hamiltonian. The results demonstrate a good agreement with the experimental data and, in conjunction with calculations using a two-state mixing model, support significant triaxiality and strong mixing between the 0$^{+}_{1}$ and 0$^{+}_{2}$ states. This results in the magnitudes of their respective quadrupole deformations [β rms (0$^{+}_{1}$) = 0.228 (3), β rms (0$^{+}_{2}$) = 0.273 (1)] being more similar than previously observed. Furthermore, the implications of these results for understanding the complex shape coexistence phenomena, the role of triaxiality, and shape evolution along the Ge isotopic chain are discussed.

59 ≤ A ≤ 89↗

DOE OSTI2026

Intertwined Polar, Chiral, and Ferro-Rotational Orders in a Homo-Ferro-Rotational Insulator

Intertwined orders refer to strongly coupled and mutually dependent orders that coexist in correlated electron systems, often underpinning key physical properties of the host materials. Among them, polar, chiral, and ferro-rotational orders have been theoretically known to form a closed set of intertwined orders. However, experimental investigation into their mutual coupling and physical consequences has remained elusive. In this work, we employ the polar-chiral insulator Ni 3 ⁢TeO 6 as a platform and utilize a multimodal optical approach to directly probe and reveal the intertwining among polarity, chirality, and ferro-rotational order. We demonstrate how their coupling governs the formation of domains and dictates the nature of domain walls. Within the domains, we identify spatial inversion symmetry as the operation connecting two domain states of opposite polarity and chirality, with a homo-ferro-rotational state serving as the prerequisite for these interlocked configurations. At the domain walls, we observe a pronounced enhancement of in-plane polarization accompanied by a suppression of chirality. By combining with Ginzburg-Landau theory within the framework of a preexisting homo-ferro-rotational background, we uncover the emergence of mixed Néel- and Bloch-type domain walls. Our findings highlight the critical role of intertwined orders in defining domain and domain-wall characteristics and open pathways for domain switching and domain-wall control via intertwined order parameters.

Zhang, Weizhe [University of Michigan, Ann Arbor, ↗

DOE OSTI2024

Estimating Scaled Cloud Height in Pulse Jet Mixed Vessels

To suspend and mix radioactive slurries without pumps or impellers, the performance of pulsed jet mixed vessels has been investigated. The slurry in the pulse tubes is expelled impinging upon the vessel floor and lifting solids to a “cloud height” in a cyclic process. Experiments measuring cloud height for a variety of waste simulants have been conducted for vessel configurations that varied vessel diameter, fill height and pulse tube number, volume, and nozzle diameter. The elevation to which suspended particles rise is termed the cloud height and derives from a balance between the fluid forces of the jet and the gravitational forces acting on the particle ensemble. Here we use scaling to estimate the cloud height based on conservation of mass and momentum and jet similarity. We find that the cloud height varies with the nozzle exit velocity to the 2/3 power in agreement with observations.

cloud height, effective cleaning radius, effective↗

DOE OSTI2023

CFD modeling of crystallization fouling with CO 2 desorption incorporated for a falling-film evaporator in thermal desalination

Seawater flowing around horizontal tubes in falling-film evaporators is a common configuration for thermal desalination. Heat is transferred from in-tube steam condensation to the shell-side seawater by conduction through the tube wall and scaling layer, and conduction and convection to the evaporating liquid film. CO 2 is simultaneously released from seawater and mixed with the produced vapor. Fouling coupled with CO 2 desorption has deleterious impacts on both evaporation and condensation. The evaluation of spatiotemporal dependent crystallization fouling and CO 2 desorption is vital to selecting optimal operating conditions. Here, in this work, a CO 2 desorption model is integrated into CFD modeling for predictions of coupled heat and mass transfer, to understand and predict scale formation and CO 2 desorption with local and transient profiles of temperature, carbonate species concentrations, pH, and total alkalinity. The porosity of the scale layer is experimentally determined as 67.7% and invoked in the calculation of effective thermal conductivity. The simulation results reveal that high steam temperatures increase seawater total alkalinity and accelerate scale formation. The scale thickness on the bottom tube reaches 0.30 μm and 5.24 μm for steam temperatures of 60 °C and 80 °C, respectively. High salinity leads to a large CO 2 desorption rates. The CO 2 desorption rate increases 43% when the seawater salinity increases from 35 to 55 g/kg. The effects of operating conditions on carbonate speciation and pH have been compared and analyzed. This model can serve as a comprehensive tool for the design of thermal desalination systems and optimal operation.

42 ENGINEERING↗

DOE OSTI2022

Resource Recovery and Environmental Protection in Wyoming’s Greater Green River Basin Using Selective Nanostructured Membranes (Final Report)

Produced water (PW) represents a sizable waste stream that is co-generated with oil and natural gas production. In 2021 Wyoming ranked 8th and 9th, respectively in domestic oil and natural gas production. In 2017 Wyoming ranked as the 4th highest generator of PW in the U.S, accounting for 7% of the total volume generated. In the context of being the 3rd most arid state in the U.S., the value of water reuse becomes obvious. PW reuse, and resource recovery, in any form requires some level of treatment to remove particulates, residual (free, dispersed) hydrocarbons, organics, and salts. The level of treatment depends on the requirements of the reuse, or resource recovery, application. PW management systems in Wyoming employ in order of volume of PW managed the following management strategies: reinjection for enhanced oil recovery, surface discharge, deep well injection, evaporation ponds (impoundments), and commercial management/treatment. Complicating treatment efforts are the relatively high concentrations of organics (natural and synthetic), dispersed/free hydrocarbons, benzene-toluene-ethylbenzene, and xylenes (BTEX) compounds, biologicals, salts, and minerals. Hydrocarbons (dispersed/dissolved crude oils) and BTEX compounds, as well as synthetic organics, present economic and environmental concerns. The former represents lost revenue, while the latter results in negative environmental impacts like emissions from surface impoundments. The overall objective of this proposal was to synthesize superhydrophilic/oleophobic and superhydrophobic/oleophilic membranes for selectively concentrating and then separating BTEX compounds and oil and grease (O&G) from PW originating from the Greater Green River Basin (GGRB) in Wyoming. Three specific research aims were pursued to accomplish this overall objective. This final report details the development of the superhydrophobic and superhydrophilic membranes, as well as the design of the membrane module prototypes specifically. The technoeconomic assessment is separately reported in another document. 1. Aim #1 – Material optimization and performance evaluation of superhydrophilic/oleophobic and superhydrophobic/oleophilic membranes made by electrospinning/spraying. 2. Aim #2 – Design and construction of cross-flow membrane modules for selectively concentrating and then separating BTEX/oil from GGRB produced water. 3. Aim #3 – Techno-economic assessment of BTEX/oil recovery, and clean water production, using superhydrophilic/oleophobic and superhydrophobic/oleophilic membrane separation for GGRB PW. Superhydrophobic membranes were synthesized by electrospinning poly(vinylidene fluoride-co-hexafluoropropylene) (PVDF-HFP) nanofibers onto polyester (PET) substrates and electrospraying nano-carbon black/PVDF-HFP onto the nanofibrous layer. These membranes were characterized by high (>8000 liters per square meter per hour per bar (LMH/bar)) permeance values for pure hydrocarbon phases and a high hydrocarbon selectivity (>96%) when treating GGRB PW. All results were obtained when operating the membrane in a crossflow configuration representative of actual field operating conditions. Solvent/oil properties, specifically viscosity and total surface energy/tension, affected permeance across the membrane, which resulted in light mineral oil (394 LMH/bar) and o-xylene (1834 LMH/bar) being characterized by lower permeance values in the pure phase tests. Mixed phase fluxes between 40 to 80 LMH were obtained for the PW when operating the membrane at a feed pressure of 0.3 bar. Flux decreased as the mixed phase concentration in the feed decreased pointing to the importance of maximizing the collision efficiency between the emulsion and the membrane surface and maximizing the emulsion concentration in the feed and the turbulence within the feed channel. These tests demonstrated that the superhydrophobic membranes developed here are a viable hydrocarbon recovery method for GGRB PWs and should be pursued for testing in pilot-scale trials. Superhydrophilic membranes were successfully synthesized via electrospinning/spraying using polyacrylonitrile (PAN) nanofibers as a base nanofibrous matrix. Integration of polyaniline (PANI) into the nanofibrous matrix produced a superior membrane, for water filtration applications, relative to PAN alone and reduced graphene oxide (RGO) when integrated into the nanofibrous matrix. This conclusion was based on the PANI-PAN resistance to flux loss (fouling) when treating model solvent/oil solutions representative of GGRB PWs and field collected PW from the GGRB. The synthesized PAN membranes outperformed a commercially available PAN membrane designed for oil/water separation. This finding indicates that the surface chemical and physical characteristics of the electrospun membranes presents improved properties for filtration of challenging waters like GGRB PWs. The electrospun membranes therefore show promise overall as a substitute for conventionally polymerized membranes in PW treatment applications. The PANI-PAN membrane specifically presents superior performance characteristics for concentration O&G prior to treatment by the hydrocarbon recovery membrane and producing high-quality filtrate for reuse and/or additional treatment (desalination).

02 PETROLEUM↗

DOE OSTI2022

Processes for the conversion of mixed oxygenates feedstocks to hydrocarbon fuels

A method for forming a desired hydrocarbon fuel product from a mixed oxygenate feedstock by utilizing chemical processes to form ketones from the oxygenate feed, upgrade the ketones, recycle selected upgraded ketones through the upgrading process to obtain a desired intermediate and hydrogenating the desired intermediate to obtain the desired hydrocarbon fuel product. In various alternative configurations and embodiments this can be accomplished in a number of ways, and originate in a number of different positions and occasions.

Kallupalayam Ramasamy, Karthikeyan↗

DOE OSTI2024

Computing equilibrium free energies through a nonequilibrium quench

Many methods to accelerate sampling of molecular configurations are based on the idea that temperature can be used to accelerate rare transitions. These methods typically compute equilibrium properties at a target temperature using reweighting or through Monte Carlo exchanges between replicas at higher temperatures. A recent paper [G. M. Rotskoff and E. Vanden-Eijnden, Phys. Rev. Lett. 122, 150602 (2019)] demonstrated that accurate equilibrium densities of states can also be computed through a nonequilibrium “quench” process, where sampling is performed at a higher temperature to encourage rapid mixing and then quenched to lower energy states with dissipative dynamics. Here, we provide an implementation of the quench dynamics in LAMMPS and evaluate a new formulation of nonequilibrium estimators for the computation of partition functions or free energy surfaces (FESs) of molecular systems. We show that the method is exact for a minimal model of N-independent harmonic springs and use these analytical results to develop heuristics for the amount of quenching required to obtain accurate sampling. We then test the quench approach on alanine dipeptide, where we show that it gives an FES that is accurate near the most stable configurations using the quench approach but disagrees with a reference umbrella sampling calculation in high FE regions. We then show that combining quenching with umbrella sampling allows the efficient calculation of the free energy in all regions. Moreover, by using this combined scheme, we obtain the FES across a range of temperatures at no additional cost, making it much more efficient than standard umbrella sampling if this information is required. Finally, we discuss how this approach can be extended to solute tempering and demonstrate that it is highly accurate for the case of solvated alanine dipeptide without any additional modifications.

Chemistry↗

DOE OSTI2020

Relativistic configuration-interaction and many-body-perturbation-theory calculations of U i hyperfine constants

Neutral uranium (U i) is a very difficult atom for theoretical calculations due to a large number (six) of valence electrons, strong valence-valence and valence-core correlations, high density of states, and relativistic effects. Configuration-interaction many-body perturbation theory (CI-MBPT) can efficiently treat valence-core correlations and relativistic effects, but because the formalism was developed for a Dirac-Hartree-Fock (DHF) starting potential that does not contain valence electrons, quite large CI space is needed to compensate for the + 6 charge of such a potential. Much more efficient is the relativistic configuration-interaction (RCI) approach, which uses a relatively accurate starting DHF potential that includes some valence electrons to make the valence-electron Hamiltonian diagonally dominated for some states. Here we report calculations of U i hyperfine constants of several low-energy states using the RCI method with the starting potential that includes four f valence electrons. With this starting potential, it is possible to use the single-configuration approximation or small basis sets to obtain quite accurate results for hyperfine-structure constants. In fact, by scaling the nuclear magnetic moment, the agreement for five levels was within 5% and a new magnetic moment can be recommended, 0.43(2). When two states are mixed, it is difficult to predict the exact mixing fractions, so in this case we proposed a method in which the mixing fraction is found by optimization of one parameter in the MBPT correction to obtain correct g factors. The resulting hyperfine constants are significantly improved. Finally, the CI-MBPT approach was also tested, with some success for low-energy states, with the limited basis set. The methods investigated here can be further developed to include more extensive data sets to improve accuracy and can be applied to other atoms and for calculations of other properties, for example, relevant to fundamental symmetry tests.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

DOE OSTI2026

Simplex‐based model for nanoparticle grain identification in four‐dimensional scanning transmission electron microscopy data

Grain identification in polycrystalline nanoparticles, for example, determining which crystal phases are present at each spatial location, is fundamental to materials characterisation. This is particularly challenging when grains overlap extensively, as commonly occurs in four-dimensional scanning transmission electron microscopy (4D-STEM) datasets. We propose a simplex-based model (SBM) in which each simplex vertex represents the diffraction pattern (DP) of a pure grain, and the simplex edges and interior represent overlapping grains. Our SBM grain identification algorithm operates on the Bragg disk (BD) data matrix distilled from the 4D-STEM data to identify the grain membership at each scan position, together with a BD feature matrix whose columns represent the DPs for each constituent grain, which is important for identifying the crystal structure of each grain. We solve the model using a two-stage algorithm. In Stage 1, we adapt a linear mixing algorithm to estimate an initial BD feature matrix whose columns represent DPs of potentially overlapping grains. Our Stage 2 algorithm incorporates sparsity considerations to transform the initial BD feature matrix so that its columns represent DPs of pure grains. Using simulated datasets with various grain configurations, we demonstrate that SBM recovers both the BD feature matrix and membership maps more accurately than existing methods, even when a grain lacks any pure region and completely overlaps with other grains.

4D-STEM segmentation↗

DOE OSTI2024

Evaluation of Minimum NOx Emission From Ammonia Combustion

Abstract Ammonia (NH3) is being explored as a hydrogen carrier with no carbon emissions. However, if burned directly as NH3, rather than being completely decomposed back to N2/H2, the fuel-bound nitrogen comes with a potentially significant NOx emissions penalty. Indeed, several existing studies are showing ammonia combustion NOx emissions that exceed current natural gas fueled, DLN technologies by one to two orders of magnitude. Therefore, it is important to establish the theoretical minimum NOx emissions for an ammonia combustor, to determine how much NOx levels can be reduced via further technology development. In other words, the purpose of this work is not to analyze the performance of a specific combustor but, rather, the fundamental limits of what is achievable. This study quantifies this minimum NOx level for a two-stage combustor system for a given combustor exit temperature and residence time, with a constraint on unburned fuel levels. As expected, the optimum configuration is a rich front end combustor to burn and crack ammonia with significant H2 production, followed by an NO relaxation reactor, followed by a lean stage that consumes the remaining H2. The optimum residence time and stoichiometry of each zone are determined in the fast mixing limit, which essentially balances between NOx production in the primary and secondary zones. These results show minimum NOx levels are in 200–400 ppm range at 1 bar, but drop to levels of ∼25 ppm at 20 bar. These NOx emissions are dominated by NOx production in the primary stage which relaxes to equilibrium levels quite slowly. As processes controlling NOx relaxation to equilibrium in the primary stage dominate overall NO emission levels, combustor NOx sensitivities are essentially opposite that of natural gas fired, DLN systems. Specifically, NOx values drop with increased combustor residence time, increased pressure, and increased combustor exit temperature. These results also suggest that the most important strategy for NOx minimization is to provide sufficient relaxation time after the primary zone for NOx to approach equilibrium—this can be done via kinetic means to accelerate this relaxation rate, such as enhancing pressure or temperature, or increasing residence times. Indeed, this work shows that low pressure combustors specifically optimized for ammonia will have residence times that are one to two orders of magnitude larger than current natural gas systems. By doing so, NOx levels below 10 ppm may be achievable. Finally, we discuss the sensitivity of these values to uncertainties in ammonia kinetics.

Engineering↗