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DOE OSTI2025

Internally Catalyzed Hydrogen Atom Transfer (I-CHAT)—A New Class of Reactions in Combustion Chemistry

The current paradigm of low-T combustion and autoignition of hydrocarbons is based on the sequential two-step oxygenation of fuel radicals. The key chain-branching occurs when the second oxygenation adduct (OOQOOH) is isomerized releasing an OH radical and a key ketohydroperoxide (KHP) intermediate. The subsequent homolytic dissociation of relatively weak O–O bonds in KHP generates two more radicals in the oxidation chain leading to ignition. Based on the recently introduced intramolecular “catalytic hydrogen atom transfer” mechanism (J. Phys. Chem. 2024, 128, 2169), abbreviated here as I-CHAT, we have identified a novel unimolecular decomposition channel for KHPs to form their classical isomers—enol hydroperoxides (EHP). The uncertainty in the contribution of enols is typically due to the high computed barriers for conventional (“direct”) keto–enol tautomerization. Remarkably, the I-CHAT dramatically reduces such barriers. The novel mechanism can be regarded as an intramolecular version of the intermolecular relay transfer of H-atoms mediated by an external molecule following the general classification of such processes (Catal. Rev.-Sci. Eng. 2014, 56, 403). Here, we present a detailed mechanistic and kinetic analysis of the I-CHAT-facilitated pathways applied to n-hexane, n-heptane, and n-pentane models as prototype molecules for gasoline, diesel, and hybrid rocket fuels. We particularly examined the formation kinetics and subsequent dissociation of the γ-enol-hydroperoxide isomer of the most abundant pentane-derived isomer γ-C5-KHP observed experimentally. To gain molecular-level insight into the I-CHAT catalysis, we have also explored the role of the internal catalyst moieties using truncated models. All applied models demonstrated a significant reduction in the isomerization barriers, primarily due to the decreased ring strain in transition states. In addition, the longer-range and sequential H-migration processes were also identified and illustrated via a combined double keto–enol conversion of heptane-2,6-diketo-4-hydroperoxide as a potential chain-branching model. To assess the possible impact of the I-CHAT channels on global fuel combustion characteristics, we performed a detailed kinetic analysis of the isomerization and decomposition of γ-C5-KHP comparing I-CHAT with key alternative reactions—direct dissociation and Korcek channels. Calculated rate parameters were implemented into a modified version of the n-pentane kinetic model developed earlier using RMG automated model generation tools (ACS Omega, 2023, 8, 4908). Simulations of ignition delay times revealed the significant effect of the new pathways, suggesting an important role of the I-CHAT pathways in the low-T combustion of large alkanes.

Biochemistry & Molecular Biology↗

DOE OSTI2025

Tunable high Néel temperature and large anomalous Hall response in antiferromagnetic Weyl semimetal Mn 3 Sn 1− x Ga x thin films

Antiferromagnetic Weyl semimetals based on Mn 3 X(X = Ge, Sn, Ga) kagome compounds exhibit the same ferromagnetic-like responses, including anomalous Hall, Nernst, and magneto-optical effects, as recently discussed for altermagnets. Driven by the Berry curvature due to Weyl fermions, these materials show a disproportionately large magnitude of electromagnetic effects even in the absence of large magnetization. For applications it is crucial to realize these responses in a wide range of temperatures both below and above 300 K. While stoichiometric Mn 3 X materials do not offer optimal performance, we show that Mn 3 Sn 1−x Ga x sputtered films with a variable composition offers a tunable Néel temperature, T N ≈ 425 ± 6–500 ± 15 K, which is crucial for device applications, together with a large tunable anomalous Hall effect. Our thin film growth method enables continuous and precise control over the film composition between x = 0 and x = 1. Through a detailed magnetization and Hall transport, we establish the magnetic phase diagram for the hexagonal Mn 3 Sn 1−x Ga x . Our results reveal an enhanced T N and antichiral magnetic phase in Ga-doped Mn 3 Sn and an enhanced anomalous Hall magnitude in Sn-doped Mn 3 Ga compared to their stoichiometric undoped forms. Our work demonstrates a route to optimize the technologically relevant antiferromagnets for various applications.

Magnetic properties and materials↗

DOE OSTI2026

Mitigating electrochemical degradation in CsPbBr{sub 3} gamma detectors by organic and inorganic encapsulation.

CsPbBr3 perovskite semiconductors have emerged as a leading candidate for nextgeneration radiation detectors because of their exceptional charge transport properties, defect tolerance, and record-breaking sensitivity and energy resolution. Their long-term stability, however, is hindered by electrode-driven electrochemical decomposition, which is accelerated by moisture- and oxygen-assisted ion migration during operation. Here, we investigated organic and inorganic encapsulation strategies as both environmental barriers and means to suppress interfacial degradation pathways. Atomic layer deposition (ALD) of Al2O3 provided a conformal passivation layer that blocked environmental ingress, suppressed ionic diffusion, reduced leakage current, enhanced energy resolution and expanded the operational electric-field window beyond 5 kV∙cm1 . By contrast, organic encapsulants such as paraffin wax and polystyrene slowed moisture diffusion but did not suppress interfacial reactions, with wax extending stability to over 90 days. These results show that ALD-Al2O3 suppresses dominant interfacial degradation pathways, enabling stable, high-field operation and advancing the practical deployment of CsPbBr3 γ-ray detectors.

Unal, Mustafa↗

DOE OSTI2025

Direct observation of distinct bulk and edge nonequilibrium spin accumulation in ultrathin MoTe 2

Low-symmetry two-dimensional (2D) topological materials such as MoTe 2 host efficient charge-to-spin conversion (CSC) mechanisms that can be harnessed for novel electronic and spintronic devices. However, the nature of the various CSC mechanisms and their correlation with underlying crystal symmetries remain unsettled. In this work, we use local spin-sensitive electrochemical potential measurements to directly probe the spatially dependent nonequilibrium spin accumulation in MoTe 2 flakes down to four atomic layers. We are able to clearly disentangle contributions originating from the spin Hall and Rashba-Edelstein effects and uncover an abundance of unconventional spin polarizations that develop uniquely in the sample bulk and edges with decreasing thickness. Using ab-initio calculations, we construct a unified understanding of all the observed CSC components in relation to the material dimensionality and stacking arrangement. Our findings not only illuminate previous CSC results on MoTe 2 but also have important ramifications for future devices that can exploit the local and layer-dependent spin properties of this 2D topological material.

Science & Technology - Other Topics↗

DOE OSTI2026

Process control-enabled mitigation of microstructural and plastic heterogeneities in additively manufactured Grade 91 steel

Synergizing wire arc-directed energy deposition (WA-DED) additive manufacturing (AM) with particle-strengthened creep strength-enhanced ferritic (CSEF) steels enables fabrication and repair of critical power-plant components. Investigations focused on fusion-welded particle-strengthened CSEF steels, such as Grade 91 steel, have linked microstructurally heterogeneous regions—forming due to heat affected zones (HAZ)—with premature failure during elevated temperature service. Fusion-based AM, including WA-DED, likewise generates microstructurally and plastically heterogeneous regions due to spatiotemporally varying thermokinetics during deposition. However, works investigating such microstructural heterogeneities, their implications for mechanical behavior, and strategies to mitigate their formation remain scarce. This work identifies microstructurally and plastically heterogeneous regions within the WA-DED-processed Grade 91 steel. Spatial microhardness variations in the as-fabricated specimen correlate with the variation in the attributes of grain, martensitic microstructure, and precipitates across the fusion zone and HAZ. Digital image correlation-enabled tensile tests performed at 500 °C revealed pronounced deformation localization and a wave-like strain distribution, with wavelength close to the melt pool depth, indicating susceptibility of the as-fabricated components to premature creep failure. Such heterogeneity in microstructural and mechanical behavior was attributed to recurring solid-state phase transformations. Subsequently, an interlayer temperature control strategy was implemented, wherein maintaining interlayer temperature above the martensitic start temperature mitigated the heterogeneous microstructural and plastic response in the as-fabricated condition. Findings open pathways to achieving deformation-localization- and creep-resistant microstructures in WA-DED fabricated particle-strengthened CSEF steel components, reducing reliance on post-welding heat treatments—conventionally required to enhance creep resistance—and enabling on-demand, short lead-time fabrication of next-generation power-plant components.

Heat affected zones↗

DOE OSTI2025

Tree tensor network hierarchical equations of motion based on time-dependent variational principle for efficient open quantum dynamics in structured thermal environments

In this work, we introduce an efficient method, TTN-HEOM, for exactly calculating the open quantum dynamics for driven quantum systems interacting with highly structured bosonic baths by combining the tree tensor network (TTN) decomposition scheme with the bexcitonic generalization of the numerically exact hierarchical equations of motion (HEOM). The method yields a series of quantum master equations for all core tensors in the TTN that efficiently and accurately capture the open quantum dynamics for non-Markovian environments to all orders in the system–bath interaction. These master equations are constructed based on the time-dependent Dirac–Frenkel variational principle, which isolates the optimal dynamics for the core tensors given the TTN ansatz. The dynamics converges to the HEOM when increasing the rank of the core tensors, a limit in which the TTN ansatz becomes exact. We introduce TENSO, tensor equations for non-Markovian structured open systems, as a general-purpose Python code to propagate the TTN-HEOM dynamics. We implement three general propagators for the coupled master equations: two fixed-rank methods that require a constant memory footprint during the dynamics and one adaptive-rank method with a variable memory footprint controlled by the target level of computational error. We exemplify the utility of these methods by simulating a two-level system coupled to a structured bath containing one Drude–Lorentz component and eight Brownian oscillators, which is beyond what can presently be computed using the standard HEOM. Our results show that the TTN-HEOM is capable of simulating both dephasing and relaxation dynamics of driven quantum systems interacting with structured baths, even those of chemical complexity, with an affordable computational cost.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Novel Zwitterionic Polyurethane-in-Salt Electrolytes with High Ion Conductivity, Elasticity, and Adhesion for High-Performance Solid-State Lithium Metal Batteries

This study presents a novel polymer-in-salt (PIS) zwitterionic polyurethane-based solid polymer electrolyte (zPU-SPE) that offers high ionic conductivity, strong interaction with electrodes, and excellent mechanical and electrochemical stabilities, making it promising for high-performance all solid-state lithium batteries (ASSLBs). The zPU-SPE exhibits remarkable lithium-ion (Li+) conductivity (3.7 × 10⁻⁴ S cm−1 at 25 °C), enabled by exceptionally high salt loading of up to 90 wt.% (12.6 molar ratio of Li salt to polymer unit) without phase separation. It addresses the limitations of conventional SPEs by combining high ionic conductivity with a Li+ transference number of 0.44, achieved through the incorporation of zwitterionic groups that enhance ion dissociation and transport. The high surface energy (338.4 J m−2) and elasticity ensure excellent adhesion to Li anodes, reducing interfacial resistance and ensuring uniform Li+ flux. When tested in Li||zPU||LiFePO₄ and Li||zPU||S/C cells, the zPU-SPE demonstrated remarkable cycling stability, retaining 76% capacity after 2000 cycles with the LiFePO4 cathode, and achieving 84% capacity retention after 300 cycles with the S/C cathode. Molecular simulations and a range of experimental characterizations confirm the superior structural organization of the zPU matrix, contributing to its outstanding electrochemical performance. The findings strongly suggest that zPU-SPE is a promising candidate for next-generation ASSLBs.

Wang, Kun↗

DOE OSTI2024

Anticipating Optical Availability in Hybrid RF/FSO Links Using RF Beacons and Deep Learning

Radiofrequency (RF) communications offer reliable but low data rates and energy-inefficient satellite links, while free-space optical (FSO) promises high bandwidth but struggles with disturbances imposed by atmospheric effects. A hybrid RF/FSO architecture aims to achieve optimal reliability along with high data rates for space communications. Accurate prediction of dynamic ground-to-satellite FSO link availability is critical for routing decisions in low-earth orbit constellations. In this paper, we propose a system leveraging ubiquitous RF links to proactively forecast FSO link degradation prior to signal drops below threshold levels. This enables pre-calculation of rerouting to maximally maintain high data rate FSO links throughout the duration of weather effects. We implement a supervised learning model to anticipate FSO attenuation based on the analysis of RF patterns. Through the simulation of a dense lower earth orbit (LEO) satellite constellation, we demonstrate the efficacy of our approach in a simulated satellite network, highlighting the balance between predictive accuracy and prediction duration. An emulated cloud attenuation model is proposed to provide insight into the temporal profiles of RF signals and their correlation to FSO channel dynamics. Our investigation sheds light on the trade-offs between prediction horizon and accuracy arising from RF beacon numbers and proximity.

FSO availability↗

DOE OSTI2026

Hierarchical low Pt-loading “core-shell” electrocatalysts for the oxygen reduction reaction in fuel cells

The sluggish kinetics of the oxygen reduction reaction (ORR) hinder cost-effective polymer electrolyte fuel cells (PEFCs), which rely on scarce, expensive platinum-based electrocatalysts (ECs). Here, we present a novel synthesis method for ORR ECs achieving exceptional platinum utilization. The design features a hierarchical “multi-carbon” support comprising carbon nanoparticles interacting with graphene nanoplatelets as the “core”, encapsulated by a porous carbon nitride (CN) “shell”. This configuration promotes strong core/shell interactions and a bimodal active site distribution, consisting of chemically dispersed Pt and Ni single-atom complexes and PtNix alloy nanoclusters embedded in the CN shell. These advantages enable high activity and durability, achieving an ORR activity of 1.6 A mgPt−1 at 0.9 V vs. RHE-an order of magnitude higher than Pt/C (0.17 A mgPt−1). A proof-of-concept PEFC demonstrates a specific power of 12.0 kW gPt−1 at 0.60 V. This approach offers a significant step toward more efficient and sustainable PEFC technologies.

Pagot, Gioele [University of Padova, Italy]↗

DOE OSTI2026

Small Co-doping induced magnetic and electrical transitions in single crystal CaF⁢e 0.95 ⁢C⁢o 0.05 ⁢O 3

CaFe⁢O 3 and CaF⁢e 0.95 ⁢C⁢o 0.05 ⁢O 3 single crystals were grown by combing floating-zone method with high oxygen pressure treatment. Both crystals show charge disproportionation of Fe (F⁡e 4+ → F⁡e 3+ + F⁡e 5+ ) accompanied by a metal-to-insulator transition as well as a crystal structural transformation from Pbnm to 𝑃⁢2 1 /𝑛. However, the slight introduction of Co significantly suppresses the critical temperature of charge disproportionation from 290 K in CaFe⁢O 3 to 260 K in CaF⁢e 0.95 ⁢C⁢o 0.05 ⁢O 3 . Different from the single antiferromagnetic phase transition as observed in the polycrystalline CaFe⁢O 3 , two sequential antiferromagnetic transitions are found to occur in these two single crystals with the Néel temperatures around 119 and 112 K for CaFe⁢O 3 crystal and 109 and 98 K for CaF⁢e 0.95 ⁢C⁢o 0.05 ⁢O 3 crystal, respectively. Neutron diffraction illustrates the formation of a spiral antiferromagnetic structure. Moreover, as the temperature further decreases to 65 K, a third magnetic transition accompanied by a second electrical transition is observed in the slightly Co-doped CaF⁢e 0.95 ⁢C⁢o 0.05 ⁢O 3 crystal. In conclusion, first-principles calculations suggest that the introduction of a moderate amount of Co and the peculiar spiral spin texture play an important role in the presence of such new magnetic and electrical transitions.

Xia, Hailiang [Chinese Academy of Sciences (CAS), ↗

DOE OSTI2026

The Future Polarized Target Program at Jefferson Lab

Polarized targets have played a crucial role in Jefferson Lab's exploration of nuclear structure over the past four decades. The three original experimental halls have seen 19 separate installations of polarized solid or gas targets for use in the particle physics scattering experiments, and this trend will continue in the next decade. Five polarized target systems are in preparation for use at JLab in the coming years. Hall B will see the use of two solid polarized targets, one longitudinally polarized to the beam, the other transversely, as well as a novel 3He gas polarized target. In Hall C, new experiments will augment the tensor polarization in dynamically polarized solids. Plans are under development to bring a polarized solid target to Jefferson Lab's photon beam hall, Hall D, for the first time. To support these efforts, the JLab polarized target group is building a test laboratory to develop dynamic nuclear polarization techniques, as well as an apparatus to irradiate target material using electrons from JLab's injector test facility. In this talk, we will explore the development progress and plans for each of these efforts.

Maxwell, James [Thomas Jefferson National Accelera↗

DOE OSTI2026

Comprehensive structural characterization of charged polymers involved in moisture-driven direct air capture

This study provides a comprehensive structural characterization of commercially available alkaline anion-exchange polymers (Fumasep FAA-3 and IRA 900) used in moisture-driven direct air capture (DAC) of carbon dioxide. Using X-ray diffraction, SAXS/WAXS, atomic force microscopy, FIB-SEM, and transmission electron microscopy, the authors identify nanoscale clustering, porosity, swelling behavior, and humidity-dependent structural changes that influence CO₂ adsorption and release. These findings establish structure–function relationships critical for designing more durable and energy-efficient DAC polymer materials.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Tradeoffs and Synergies in Tropical Forest Root Traits and Dynamics for Nutrient and Water Acquisition: Field and Modeling Advances

Vegetation processes are fundamentally limited by nutrient and water availability, the uptake of which is mediated by plant roots in terrestrial ecosystems. While tropical forests play a central role in global water, carbon, and nutrient cycling, we know very little about tradeoffs and synergies in root traits that respond to resource scarcity. Tropical trees face a unique set of resource limitations, with rock-derived nutrients and moisture seasonality governing many ecosystem functions, and nutrient versus water availability often separated spatially and temporally. Root traits that characterize biomass, depth distributions, production and phenology, morphology, physiology, chemistry, and symbiotic relationships can be predictive of plants’ capacities to access and acquire nutrients and water, with links to aboveground processes like transpiration, wood productivity, and leaf phenology. In this review, we identify an emerging trend in the literature that tropical fine root biomass and production in surface soils are greatest in infertile or sufficiently moist soils. We also identify interesting paradoxes in tropical forest root responses to changing resources that merit further exploration. For example, specific root length, which typically increases under resource scarcity to expand the volume of soil explored, instead can increase with greater base cation availability, both across natural tropical forest gradients and in fertilization experiments. Also, nutrient additions, rather than reducing mycorrhizal colonization of fine roots as might be expected, increased colonization rates under scenarios of water scarcity in some forests. Efforts to include fine root traits and functions in vegetation models have grown more sophisticated over time, yet there is a disconnect between the emphasis in models characterizing nutrient and water uptake rates and carbon costs versus the emphasis in field experiments on measuring root biomass, production, and morphology in response to changes in resource availability. Closer integration of field and modeling efforts could connect mechanistic investigation of fine-root dynamics to ecosystem-scale understanding of nutrient and water cycling, allowing us to better predict tropical forest-climate feedbacks.

54 ENVIRONMENTAL SCIENCES↗

DOE OSTI2026

Heterotrophic respiration by soil microbes in a changing climate

Soil microbes strongly influence the soil organic carbon (SOC) pool, which globally stores ~2,000 PgC. Specifically, the balance between microbial heterotrophic respiration (R H ), which degrades SOC, and plant–microbe interactions that stabilize SOC determines whether terrestrial ecosystems are a net source or sink of CO 2 to the atmosphere. Here, in this Review, we evaluate how climate change alters these competing processes. R H is approximately half of total soil respiration, at ~50 PgC yr −1 , with 70% occurring in topsoils. Warming accelerates microbial metabolism, with a 10 °C temperature increase estimated to raise R H by ~50%, an effect that is particularly strong in Arctic soils. Warming also reduces soil moisture, further modulating R H , which responds nonlinearly to soil moisture, being limited by saturation and desiccation and meeting a maximum at intermediate levels. Consequently, R H is highly sensitive to future precipitation changes and drought. However, soil management strategies could enhance SOC stocks and persistence under climate change. Bacterial and fungal inoculants can promote SOC production and stabilization, while deep-rooting plants increase SOC inputs to deeper layers that experience lower R H . Agricultural practices and biochar amendments can also enhance SOC and reduce R H . Expanding field trials across regions, climates and soil types would improve empirical understanding of these responses and support better representation of R H in predictive models, enabling more accurate assessments of climate impacts on SOC storage.

Jansson, Janet K. [Pacific Northwest National Labo↗

DOE OSTI2026

Entropy-defect synergy for dual luminescence mechanism in spinel: Time-resolved anti-counterfeiting and fingerprint visualization

Multimodal luminescent materials, while promising for anti-counterfeiting, often lack dynamic time-dependent responses and controllable spatial distribution, limiting their encryption capabilities in the spatiotemporal dimension. Here, this work presents a coordinated control strategy based on entropy and defect engineering, and uses a backpropagation (BP) neural network for material screening to successfully prepare spinel Mg 0.8 (Fe 0.04 Co 0.04 Ni 0.04 Cu 0.04 Zn 0.04 )Cr 2 O 4 (MgA 5 CO) phosphors with time-dependent dynamic luminescence behavior. This phosphor simultaneously activated the d-d transition luminescence (∼618 nm) derived from Co 2+ /Cr 3+ and the defect luminescence (∼398 nm) related to zinc vacancies (V Zn ) in a single-phase solid solution. The phosphor exhibits a time-dependent color evolution from pink to purple under fixed-wavelength excitation, due to the different excited-state dynamics and decay lifetimes associated with the d-d transition and defect luminescence. Structural characterization and spectral analysis confirmed the existence of V Zn and its significant role in defect luminescence process. The fluorescent and dynamic luminescent properties of entropy-based spinel oxide enable its use in advanced anti-counterfeiting applications like fingerprint recognition and color-changing dedicated anti-counterfeiting mark, showing promise in high-end and time-dynamic anti-counterfeiting fields. This research not only developed a new type of fluorescent dynamic anti-counterfeiting material, but also provided a new idea for constructing advanced optical functional materials with multiple luminescence mechanisms.

Defect project↗

DOE OSTI2026

The 10 September 2025 M w 4.1 Earthquake in Northeastern Utah, United States: An Archetypal Continental Mantle Event

The 10 September 2025 M w 4.1 earthquake in northeastern Utah, United States, had a focal depth 68 km beneath sea level, which is ∼20–25 km greater than estimates of local crustal thickness, making it a rare example of a continental mantle earthquake (CME). The focal depth is well resolved from arrival-time inversion (nearest station ∼13 km away) and moment tensor inversion of regional waveforms. Similar to other CMEs in the Intermountain West, there were no obvious aftershocks or foreshocks, and the waveforms were enriched in high-frequency energy. Spectral modeling gives a stress drop of ∼80 MPa and a radiation efficiency of ∼0.08, albeit with large uncertainties. The high stress drop and low radiation efficiency are consistent with a dissipative source process such as thermal runaway. Also similar to previous Intermountain West CMEs, the event occurred along the boundary of the Archean Wyoming craton, where pressure–temperature conditions favor ductile deformation. We hypothesize that edge-driven or regional-scale mantle convection produces increased strain rates near the craton boundary that make either conventional brittle failure or thermal runaway feasible at relatively high pressure–temperature conditions. High conductivity inferred around the edge of the craton may suggest that fluids also contribute to CME occurrence.

Koper, Keith D. [Univ. of Utah, Salt Lake City, UT↗

DOE OSTI2024

Unidirectional ray polaritons in twisted asymmetric stacks

Abstract The vast repository of van der Waals (vdW) materials supporting polaritons offers numerous possibilities to tailor electromagnetic waves at the nanoscale. The development of twistoptics—the modulation of the optical properties by twisting stacks of vdW materials—enables directional propagation of phonon polaritons (PhPs) along a single spatial direction, known as canalization. Here we demonstrate a complementary type of directional propagation of polaritons by reporting the visualization of unidirectional ray polaritons (URPs). They arise naturally in twisted hyperbolic stacks with very different thicknesses of their constituents, demonstrated for homostructures of$$\alpha$$ α -MoO 3 and heterostructures of$$\alpha$$ α -MoO 3 and$$\beta$$ β -Ga 2 O 3 . Importantly, their ray-like propagation, characterized by large momenta and constant phase, is tunable by both the twist angle and the illumination frequency. Apart from their fundamental importance, our findings introduce twisted asymmetric stacks as efficient platforms for nanoscale directional polariton propagation, opening the door for applications in nanoimaging, (bio)-sensing, or polaritonic thermal management.

Science & Technology - Other Topics↗

DOE OSTI2023

Correlating Impacts of Injected Fuels on Carbon Emissions in Blast Furnace with Computational Fluid Dynamics Modeling

A major challenge for steelmaking is the reduction of CO 2 emissions. In this regard, the blast furnace (BF) is critical due to the high associated CO 2 levels. This investigation assesses the impact of tuyere‐injected fuels on BF CO 2 emissions. Specifically, computational fluid dynamics results obtained previously at Purdue University Northwest are analyzed to obtain CO 2 emissions when natural gas (NG), syngas, hydrogen, or hydrogen/NG are injected. CO 2 emissions are compared with those produced when 95 kg of NG/thm is injected. Among these scenarios, the largest CO 2 reduction occurs when 102 kg of syngas/thm (COG feedstock #1) is injected at 973 K, reducing CO 2 by 190.6 kg thm −1 . The largest CO 2 reduction obtained with NG occurs when 130 kg thm −1 is injected at 600 K, reducing emissions by 65 kg thm −1 . H 2 injection also reduces CO 2 , but requires careful adjusting to reach stable operation. For instance, injecting 35 kg of H 2 /thm reduces CO 2 by 52 kg thm −1 . Increasing gaseous injection rates can significantly reduce CO 2 emissions, with fuel preheating providing an addendum, but high injection rates can lead to unstable operation. Furthermore, results show a correlation between CO 2 emissions and average temperature of shaft region for multiple fuels and injection conditions.

Metallurgy & Metallurgical Engineering↗