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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 307 records · Page 17

Advancing technologies for lignin-based jet fuel production in aqueous phase

Integrating lignin into a cellulosic ethanol plant for the co-production of lignin-based jet fuel (LJF) in aqueous phase offers a significant opportunity to boost operational efficiency, economic viability, carbon conversion, and the overall sustainability of biofuel and chemical production. LJF is lignin-structure-based jet fuel blendstocks primarily composed of alkyl-substituted mono-, bi-, and tri-cyclohexanes. It exhibits high energy density, potential for low emissions, and favourable blend characteristics that comply with drop-in specifications. An overview of lignin feedstock, catalytic processes, LJF chemical compositions, fuel properties tests, and techno-economic analysis (TEA) and life cycle assessment (LCA) indicate that (1) the reactivity of lignin plays a crucial role in its structure transformation to LJF molecules; (2) catalytic processing of lignin to LJF can occur through a simultaneous depolymerization and hydrodeoxygenation process, bypassing the intermediate step of producing and upgrading lignin-derived oil; (3) LJF's uniqueness molecules making it more promising for high energy content and low emission jet fuel properties for next generation sustainable aviation fuel (SAF); and (4) TEA and LCA demonstrate that LJF is not only potentially cost-effective but also offers favourable carbon footprint compared to other SAFs. In conclusion, this review highlights the most recent advancements in LJF technology, along with the challenges and opportunities that lie ahead in fulfilling its potential.

09 BIOMASS FUELS↗

Colloidal Behavior of Plutonium Oxide in Concentrated Electrolyte Solutions

The Hanford Site in Washington State manages legacy high-level radioactive waste streams that display major chemistry and engineering challenges, including the high salt levels and pH values that correspond to conditions under which many classical concepts describing chemical reactivity cannot be applied. One particular challenge that needs to be tackled at Hanford is that Pu concentrations, [Pu], in the soluble phases of the tank wastes are higher than expected based on the solubility of crystalline PuO2, which is widely accepted to be caused by the formation of PuO2 colloid, consisting of nano- to submicron-sized particles (PuO2 NPs). Fundamental research underpinning the behavior of PuO2 NPs under conditions not only relevant to the Hanford tank waste but at high ionic strength in general is needed to reliably predict the chemical reactivity of PuO2 NPs and develop engineering solutions to safely and efficiently process high-level radioactive waste into forms suitable for long-term storage. In this work, we study the behavior of PuO2 NPs (particle size ~100 nm) under high ionic strength conditions by reacting it with highly concentrated (up to 5 M) salt solutions. We explore different electrolyte compositions to elucidate the impact of different anions (NO3-, Cl-, ClO4-, SO42-, C2O42-, CO32-) on the stability of PuO2 NP in the acidic and alkaline pH regime. PuO2 NP aggregation and precipitation as function electrolyte concentration is tracked by a combination of liquid scintillation counting, dynamic light scattering for determination of particle size distributions, and zeta potentials as a proxy for particle charge. At acidic pH, electrolytes containing non-coordinating anions, such as NaNO3, NaCl, and NaClO4 mostly stabilize PuO2 NPs over a large electrolyte concentration range, showing only subtle differences in their reactivity. Other electrolyte anions show a more pronounced effect on the PuO2 NP stability: SO42-, binds directly to the particles’ surface, reverses the particle charge, and precipitates the PuO2 NPs efficiently even at intermediate sulfate concentrations (>0.1 M). In contrast, C2O42- is found to lead to high [Pu] in solution, in the milli-molar range, even at mildly acidic pH (~4). Thermodynamic modeling of the dissolved Pu concentrations using PHREEQC is unable to predict the observed [Pu] in the acidic pH regime, supporting the influence of colloids in maintaining elevated [Pu]. It is noteworthy that the current thermodynamic databases do not include constants for colloidal Pu phases and cannot accurately predict many of the high ionic strength solutions relevant to this work. The mechanisms and models responsible for these observations will need further investigation in the future. At high pH values (~12), PuO2 NPs exhibits classical sol-gel chemistry, meaning that upon destabilization of the colloidal sol, for example by addition of concentrated NaOH, highly porous and viscid PuO2 coagulates are formed that consist of a three-dimensional network likely held together by physical interactions. The PuO2 NP coagulate shows no significant reversibility of the aggregation when contacted with concentrated brines; however, PuO2 NPs can be efficiently resuspended in solution by addition of diluted electrolytes, alkaline solutions containing high amounts of carbonate, or simple addition of water. Especially carbonate is shown to stabilize PuO2 NPs in solution at high pH, characterized by stable colloidal suspensions that are resistant against sedimentation during centrifugation. Thermodynamic modeling of the carbonate system was able to predict an increasing dissolved Pu concentration with increasing carbonate concentration. However, the model was profoundly sensitive to the fixed redox potential and does not include any thermodynamic constants for colloidal Pu species.

Neumann, Julia↗

Electrodialysis and nitrate reduction (EDNR) to enable distributed ammonia manufacturing from wastewaters

Underutilized wastewaters containing dilute levels of reactive nitrogen (Nr) can help rebalance the nitrogen cycle. This study describes electrodialysis and nitrate reduction (EDNR), a reactive electrochemical separation architecture that combines catalysis and separations to remediate nitrate and ammonium-polluted wastewaters while recovering ammonia. By engineering operating parameters (e.g., background electrolyte, applied potential, electrolyte flow rate), we achieved high recovery and conversion of Nr in both simulated and real wastewaters. The EDNR process demonstrated long-term robustness and up-concentration that recovered >100 mM ammonium fertilizer solution from agricultural runoff that contained 8.2 mM Nr. EDNR is the first reported process to our knowledge that remediates dilute real wastewater and recovers ammonia from multiple Nr pollutants, with an energy consumption (245 MJ per kg NH 3 –N in simulated wastewater, 920 MJ per kg NH 3 –N in agricultural runoff) on par with the state-of-the-art. Demonstrated first at proof-of-concept and engineered to technology readiness level (TRL) 4–5, EDNR shows great promise for distributed wastewater treatment and sustainable ammonia manufacturing.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Transport properties associated with entry into the atmosphere of Titan

In this paper the transport properties in the atmosphere of Titan and at the shock front and the probe surface for non-ablative entry into Titan's atmosphere are calculated, using the kinetic theory of gases. The species N2, H2, CH4, HCN, N, and H contribute to the transport properties under these conditions. The transport properties were calculated by using accurate potential energy curves for each of the thirteen two-body interactions which occur between these species. Results are given for the binary diffusion coefficients, the non-reactive and reactive thermal conductivity, and the viscosity from 1000 K to 8000 K. This information is needed for calculating flowfield properties and surface heating rates. The most important conclusions are that the non-reactive thermal conductivity is much larger behind the shock layer than it is in the ambient atmosphere and that the nonreactive thermal conductivity appears to be nearly constant in the shock layer.

Flori, B.↗

An assessment and validation study of nuclear reactors for low power space applications

The feasibility and safety of six conceptual small, low power nuclear reactor designs was evaluated. Feasibility evaluations included the determination of sufficient reactivity margins for seven years of full power operation and safe shutdown as well as handling during pre-launch assembly phases. Safety evaluations were concerned with the potential for maintaining subcritical conditions in the event of launch or transportation accidents. These included water immersion accident scenarios both with and without water flooding the core. Results show that most of the concepts can potentially meet the feasibility and safety requirements; however, due to the preliminary nature of the designs considered, more detailed designs will be necessary to enable these concepts to fully meet the safety requirements.

Klein, A. C.↗

Environmental Impact Overview

Aircraft emissions are deposited throughout the atmosphere, and at the lower stratosphere and upper troposphere they have greater potential to change ozone abundance and affect climate. There are significant uncertainties arising from the incomplete knowledge of the composition and evolution of the exhaust emissions, particularly regarding reactive trace species, particles, and their gaseous precursors. NASA Glenn Research Center at Lewis Field has considered its role in answering these challenges and has been committed to strengthening its aerosol/particulate research capabilities with initial emphasis on establishing advanced measurement systems and a particulate database. Activities currently supported by the NASA Ultra-Efficient Engine Technology (UEET) Program and accomplishment up to date will be described.

Peddie, Catherine↗

Investigation into the Synthesis of Several TATB-Inspired Energetic Materials

The synthesis and characterization of several TATB-inspired energetic materials was explored. Despite their structural similarity to TATB, their behavior toward traditional synthetic pathways deviates significantly from that of the parent material. This change in expected reactivity is discussed and an efficient alternative synthesis is reported. The development of a simple and effective route to these TATB-type compounds opens the door to a potential new class of insensitive high explosives.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Diol-enhanced natural deep eutectic solvents for efficient poplar pretreatment

Natural deep eutectic solvents (NDESs) are promising biomass pretreatment media, but their industrial application is often hindered by high viscosity. To address this limitation, diol-enhanced ternary DESs (TDESs) were prepared by incorporating 1,4-butanediol (1,4-BDO) or ethylene glycol (EG) into a choline chloride (ChCl) and 3,4-dihydroxybenzoic acid (DHBA) system. The applied TDESs maintained a liquid state at room temperature and had significantly reduced viscosity compared to the binary DES (BDES). In addition, the applied diols increased lignin solubility and suppressed lignin condensation by intercepting reactive carbocation intermediates. As a result, the recovered lignins from diol-induced TDES pretreatments showed better preservation of β-O-4 linkages and reduced condensation, improving their potential for downstream valorization. The diol-assisted DES systems showed a synergistic effect from the reduced viscosity, enhanced lignin solubility, and suppression of unwanted condensation, resulting in more effective biomass pretreatment performance, including the enhanced delignification and higher enzymatic digestibility compared to BDES. The 1,4-BDO-enhanced DES was also successfully applied to DHBA-enriched transgenic poplar, highlighting its potential for the processing of engineered biomass feedstocks.

3,4-dihydroxybenzoic acid↗

High temperature compounds for turbine vanes

Fabrication and microstructure control studies were conducted on SiC, Si3N and composites based on Si3N. Charpy mode impact testing to 2400 F established that Si3N4/Mo composites have excellent potential. Attempts to fabricate composites of Si3N4 with superalloys, both by hot pressing and infiltration were largely unsuccessful in comparison to using Mo, Re, and Ta which are less reactive. Modest improvements in impact strength were realized for monolithic Si3N4; however, SiC strengths increased by a factor of six and now equal values achieved for Si3N4. Correlations of impact strength with material properties are discussed. Reduced MgO densification aid additions to Si3N4 were found to decrease densification kinetics, increase final porosity, decrease room temperature bend strength, increase high temperature bend strength, and decrease bend stress rupture properties. The decrease in bend strength at high temperature for fine grain size SiC suggested that a slightly larger grain size material with a nearly constant strength-temperature relation may prove desirable in the creep and stress rupture mode.

Rhodes, W. H.↗

Production of superconductor/carbon bicomponent fibers

Certain materials are unable to be drawn or spun into fiber form due to their improper melting characteristics or brittleness. However, fibrous samples of such materials are often necessary for the fabrication of intricate shapes and composites. In response to this problem, a unique process, referred to as the piggyback process, was developed to prepare fibrous samples of a variety of nonspinnable ceramics. In this technique, specially produced C-shaped carbon fibers serve as micromolds to hold the desired materials prior to sintering. Depending on the sintering atmosphere used, bicomponent or single component fibers result. While much has been demonstrated worldwide concerning the YBa2Cu3O(7-x) superconductor, fabrication into unique forms has proven quite difficult. However, a variety of intricate shapes are necessary for rapid commercialization of the superconducting materials. The potential for producing fibrous samples of the YBa2Cu3O(7-x) compound by the piggyback process is being investigated. Various organic and acrylic materials were investigated to determine suspending ability, reactivity with the YBa2Cu3O(7-x) compound during long term storage, and burn out characteristics. While many questions were answered with respect to the interfacial reactions between YBa2Cu3O(7-x) and carbon, much work is still necessary to improve the quality of the sintered material if the fibers produced are to be incorporated into useful composites or cables. Additional research is necessary to evaluate quality of the barrier layer during long soakings at the peak temperature; adjust the firing schedule to avoid microcracking and improve densification; and increase the solids loading in the superconductive suspension to decrease porosity.

Wise, S. A.↗

Production of superconductor/carbon bicomponent fibers

Certain materials are unable to be drawn or spun into fiber form due to their improper melting characteristics or brittleness. However, fibrous samples of such materials are often necessary for the fabrication of intricate shapes and composites. In response to this problem, a unique process, referred to as the piggyback process, was developed to prepare fibrous samples of a variety of nonspinnable ceramics. In this technique, specially produced C shaped carbon fibers serve as micromolds to hold the desired materials prior to sintering. Depending on the sintering atmosphere used, bicomponent or single component fibers result. While much has been shown worldwide concerning the YBa2Cu3O(7-x) superconductor, fabrication into unique forms has proven quite difficult. However, a variety of intricate shapes are necessary for rapid commercialization of the superconducting materials. The potential for producing fibrous samples of the YBa2Cu3O(7-x) compound by the piggyback process is being studied. Various organic and acrylic materials were studied to determine suspending ability, reactivity with the YBa2Cu3O(7-x) compound during long term storage, and burn out characteristics. While many questions were answered with respect to the interfacial reactions between YBa2Cu3O(7-x) and carbon, much work is still necessary to improve the quality of the sintered material if the fibers produced are to be incorporated into useful composite or cables.

Wise, S. A.↗

ATMOS Measurements of H2O + 2CH4 and Total Reactive Nitrogen in the November 1994 Antarctic Stratosphere: Dehydration and Denitrification in the Vortex

Simultaneous stratospheric volume mixing ratios (VMR's) measured inside and outside the Antarctic vortex by the Atmospheric Trace Molecule Spectroscopy (ATMOS) instrument in November 1994 reveal previously unobserved features in the distributions of total reactive nitrogen (NO(y)) and total hydrogen (H2O + 2CH4). Maximum removal of NO(y) due to sedimentation of polar stratospheric clouds (PSC's) inside the vortex occurred at a potential temperature (Theta) of 500-525 K (approximately 20 km), where values were 5 times smaller than measurements outside. Maximum loss of H2O + 2CH4 due to PSC's occurred in the vortex at 425-450 K, approximately 3 km lower than the peak NO(y) loss. At that level, H2O + 2CH4 VMR's inside the vortex were approximately 70% of corresponding values outside. The Antarctic and April 1993 Arctic measurements by ATMOS show no significant differences in H2O + 2CH4 VMR's outside the vortices in the two hemispheres. Elevated NO(y) VMRs were measured inside the vortex near 700 K. Recent model calculations indicate that this feature results from downward transport of elevated NO(y) produced in the thermosphere and mesosphere.

Rinsland, C. P.↗

Enhanced Far Ultra-Violet Optical Properties of Physical Vapor Deposited Aluminum Mirrors Through Fluorination

Astronomical instrumentation for measurements in the Far Ultra-Violet (FUV, 90-200 nm) typically use aluminum (Al) thin films due to their high reflectance over this wavelength range. However, the native aluminum oxide layer that forms on Al upon exposure to the atmosphere is strongly absorbing in this wavelength range, requiring that the films be protected with a dielectric that inhibits oxidation. Typically, magnesium fluoride (MgF 2 ) or lithium fluoride (LiF) coatings are used as protective layers, but each has shortcomings. For example, MgF 2 has an absorption cutoff at 115 nm reducing performance in a critical part of the FUV spectrum of observational interest. A viable option to access these lower wavelengths could be the use of the LiF overcoat as it has a lower absorption cutoff at 102.5 nm, but it is hygroscopic and thus susceptible to degradation in humid conditions. An approach to reduce the hygroscopic nature of LiF would be to implement a passivation process during the deposition of both Al+LiF coatings. Our team at GSFC has developed a new reactive Physical Vapor Deposition (rPVD) process that consists of a fluorination process with XeF 2 gas combined with our traditional PVD process. We have found that this new rPVD coating process offers a protected version of Al+LiF with a more environmentally stable and more transparent LiF layer, along with unprecedent reflectivity. The process starts with a bare optically smooth substrate that is coated with Al in an ultra-high vacuum (UHV) chamber by the conventional PVD process. Then, the bare Al mirror is immediately exposed to a reactive XeF 2 gas before and after the application of the flash PVD evaporated LiF layer. We have also been investigating the use of this rPVD coating process for potential efficiency enhancements of Si-based gratings. Since it is known that the XeF 2 vapor is a strong Si etchant, we are investigating if the native SiO 2 layer on Si is sufficient to protect the groove profile of e-beam-ruled Si gratings from degradation. We will report on the characterization of various Al+LiF witness mirror coatings (both on borosilicate and Si) performed under various deposition conditions using the XeF 2 passivation process. These tests include XPS to determine film stoichiometry and AFM/SEM to measure surface roughness and any etching on the Si substrate. We will also report on FUV reflectance and spectroscopic ellipsometry to characterize optical constants of these passivated films in the UV/Visible/NIR spectral ranges.

Engineering (General)↗

Enhanced Far Ultra-Violet Optical Properties of Physical Vapor Deposited Aluminum Mirrors Through Fluorination

Astronomical instrumentation for measurements in the Far Ultra-Violet (FUV, 90-200 nm) typically use aluminum (Al) thin films due to their high reflectance over this wavelength range. However, the native aluminum oxide layer that forms on Al upon exposure to the atmosphere is strongly absorbing in this wavelength range, requiring that the films be protected with a dielectric that inhibits oxidation. Typically, magnesium fluoride (MgF 2 ) or lithium fluoride (LiF) coatings are used as protective layers, but each has shortcomings. For example, MgF 2 has an absorption cutoff at 115 nm reducing performance in a critical part of the FUV spectrum of observational interest. A viable option to access these lower wavelengths could be the use of the LiF overcoat as it has a lower absorption cutoff at 102.5 nm, but it is hygroscopic and thus susceptible to degradation in humid conditions. An approach to reduce the hygroscopic nature of LiF would be to implement a passivation process during the deposition of both Al+LiF coatings. Our team at GSFC has developed a new reactive Physical Vapor Deposition (rPVD) process that consists of a fluorination process with XeF 2 gas combined with our traditional PVD process. We have found that this new rPVD coating process offers a protected version of Al+LiF with a more environmentally stable and more transparent LiF layer, along with unprecedent reflectivity. The process starts with a bare optically smooth substrate that is coated with Al in an ultra-high vacuum (UHV) chamber by the conventional PVD process. Then, the bare Al mirror is immediately exposed to a reactive XeF 2 gas before and after the application of the flash PVD evaporated LiF layer. We have also been investigating the use of this rPVD coating process for potential efficiency enhancements of Si-based gratings. Since it is known that the XeF 2 vapor is a strong Si etchant, we are investigating if the native SiO 2 layer on Si is sufficient to protect the groove profile of e-beam-ruled Si gratings from degradation. We will report on the characterization of various Al+LiF witness mirror coatings (both on borosilicate and Si) performed under various deposition conditions using the XeF 2 passivation process. These tests include XPS to determine film stoichiometry and AFM/SEM to measure surface roughness and any etching on the Si substrate. We will also report on FUV reflectance and spectroscopic ellipsometry to characterize optical constants of these passivated films in the UV/Visible/NIR spectral ranges.

Engineering (General)↗

Enhanced Far Ultra-Violet Optical Properties of Physical Vapor Deposited Aluminum Mirrors Through Fluorination

Astronomical instrumentation for measurements in the Far Ultra-Violet (FUV, 90-200 nm) typically use aluminum (Al) thin films due to their high reflectance over this wavelength range. However, the native aluminum oxide layer that forms on Al upon exposure to the atmosphere is strongly absorbing in this wavelength range, requiring that the films be protected with a dielectric that inhibits oxidation. Typically, magnesium fluoride (MgF 2 ) or lithium fluoride (LiF) coatings are used as protective layers, but each has shortcomings. For example, MgF 2 has an absorption cutoff at 115 nm reducing performance in a critical part of the FUV spectrum of observational interest. A viable option to access these lower wavelengths could be the use of the LiF overcoat as it has a lower absorption cutoff at 102.5 nm, but it is hygroscopic and thus susceptible to degradation in humid conditions. An approach to reduce the hygroscopic nature of LiF would be to implement a passivation process during the deposition of both Al+LiF coatings. Our team at GSFC has developed a new reactive Physical Vapor Deposition (rPVD) process that consists of a fluorination process with XeF 2 gas combined with our traditional PVD process. We have found that this new rPVD coating process offers a protected version of Al+LiF with a more environmentally stable and more transparent LiF layer, along with unprecedent reflectivity. The process starts with a bare optically smooth substrate that is coated with Al in an ultra-high vacuum (UHV) chamber by the conventional PVD process. Then, the bare Al mirror is immediately exposed to a reactive XeF 2 gas before and after the application of the flash PVD evaporated LiF layer. We have also been investigating the use of this rPVD coating process for potential efficiency enhancements of Si-based gratings. Since it is known that the XeF 2 vapor is a strong Si etchant, we are investigating if the native SiO 2 layer on Si is sufficient to protect the groove profile of e-beam-ruled Si gratings from degradation. We will report on the characterization of various Al+LiF witness mirror coatings (both on borosilicate and Si) performed under various deposition conditions using the XeF 2 passivation process. These tests include XPS to determine film stoichiometry and AFM/SEM to measure surface roughness and any etching on the Si substrate. We will also report on FUV reflectance and spectroscopic ellipsometry to characterize optical constants of these passivated films in the UV/Visible/NIR spectral ranges.

Engineering (General)↗

Impact reactivity of materials at very high oxygen pressure

The requirements for impact testing of materials in an oxygen atmosphere at pressures from 82.7 MPa (12,000 psi) to 172 MPa (25,000 psi) were evaluated. The impact tester system was evaluated for potential pressure increases from 69 MPa (10,000 psi) to 82.7 MPa (12,000 psi). The low pressure oxygen and nitrogen systems, the impact tower, the impact test cell, and the high pressure oxygen system were evaluated individually. Although the structural integrity of the impact test cell and the compressor were sufficient for operation at 82.7 MPa (12,000 psi), studies revealed possible material incompatibility at that pressure and above. It was recommended that if a component should be replaced for 82.7 MPa (12,000 psi) operation the replacement should meet the final objectives of 172 MPa (25,000 psi). Recommended changes in the system include; use of Monel 400 for pressures above 82.7 MPa (12,000 psi), use of bellows to replace the seal in the impact tester, use of a sapphire window attached to a fiber optic for event sensing, and use of a three diaphragm compressor.

Connor, H. W.↗

The role of transition metal formyl intermediates in the reduction of CO and CO 2

Transition-metal formyl (metalloformyl) complexes occupy a central position in the activation of small molecules, particularly in the reduction of carbon monoxide (CO) and carbon dioxide (CO 2 ). This review examines five decades of progress in the synthesis of metalloformyl complexes and investigations into their structure and reactivity. The bonding in the M–CHO unit is best described as a resonance hybrid between a classical σ-bound formyl ligand and an oxycarbene-like electronic structure, which governs their distinctive spectroscopic signatures and versatile reactivity. Established synthetic routes are summarized, including pathways involving hydride addition and CO insertion, alongside a discussion of the thermodynamic and kinetic factors that control formyl stability. Decomposition pathways and Lewis-acid stabilization strategies are analyzed as key design principles for extending metalloformyl lifetimes under catalytic conditions. Particular attention is given to hydride transfer processes and the role of metalloformyl intermediates as both reactive substrates and hydride sources in reduction chemistry. Lastly, emerging catalytic strategies that exploit metalloformyl intermediates in CO 2 and CO reduction are evaluated, highlighting how control of hydricity, redox potential, and secondary-sphere interactions enables selective C—H bond formation under comparatively mild conditions. Collectively, these studies establish metalloformyl complexes as mechanistically informative and functionally relevant intermediates that bridge fundamental organometallic chemistry with modern approaches to small-molecule activation.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

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

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

CFD Scalability↗