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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 937 records · Page 52

Techno-economic analysis of the use of atomic layer deposited transition metal oxides in silicon heterojunction solar cells

The industry for producing silicon solar cells and modules has grown remarkably over the past decades, with more than a 100-fold reduction in price over the past 45?years. The main solar cell fabrication technology has shifted over that time and is currently dominated by the passivated emitter and rear cell (PERC). Other technologies are expected to increase in market share, including tunnel-oxide passivated contact (TOPCon) and heterojunction technology (HJT). In this paper, we examine the cost potential for using atomic layer deposition (ALD) to form transition metal oxide (TMO) layers (MoO x , TiO x and aluminium-doped zinc oxide [AZO]) to use as lower cost alternatives of the p-doped, n-doped and indium tin oxide (ITO) layers, respectively, the layers normally used in HJT solar cells. Using a bottom-up cost and uncertainty model with equipment cost data and process experience in the lab, we find that the production cost of these variations will likely be lower per wafer than standard HJT, with the main cost drivers being the cost of the ALD precursors at high-volume production. We then considered what efficiency is required for these sequences to be cost effective in $/W and discuss whether these targets are technically feasible. This work motivates further work in developing these ALD TMO processes to increase their efficiency towards their theoretical limits to take advantage of the processing cost advantage.

14 SOLAR ENERGY↗

In situ studies of reversible solid–gas reactions of ethylene responsive silver pyrazolates

Solid–gas reactions and in situ powder X-ray diffraction investigations of trinuclear silver complexes {[3,4,5-(CF 3 ) 3 Pz]Ag} 3 and {[4-Br-3,5-(CF 3 ) 2 Pz]Ag} 3 supported by highly fluorinated pyrazolates reveal that they undergo intricate ethylene-triggered structural transformations in the solid-state producing dinuclear silver–ethylene adducts. Despite the complexity, the chemistry is reversible producing precursor trimers with the loss of ethylene. Less reactive {[3,5-(CF 3 ) 2 Pz]Ag} 3 under ethylene pressure and low-temperature conditions stops at an unusual silver–ethylene complex in the trinuclear state, which could serve as a model for intermediates likely present in more common trimer–dimer reorganizations described above. Complete structural data of three novel silver–ethylene complexes are presented together with a thorough computational analysis of the mechanism.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

The Earth Radiation Budget Satellite System

The scientific objectives of an Earth Radiation Budget Satellite System (ERBSS) are discussed along with the associated data analysis methods, mission analysis, and the instrument systems. High resolution data on the scale of about 250 km over the entire globe are essential to gain insight into such features as the development of sea-surface temperature anomalies, radiation effects of ice and snow cover on the atmospheric circulation, albedo variation in the desert-vegetation boundaries, and major long-period circulation phenomena. The ERBSS experiment is also viewed as a precursor of an operational satellite system for monitoring the earth's radiation budget. Various numbers of satellites and orbit inclinations have been analyzed to define the satellite combination which provides sufficient coverage of the earth for spatial and temporal radiation sampling.

Woerner, C. V.↗

Extending the Compositional Range of Nanocasting in the Oxozirconium Cluster-Based Metal–Organic Framework NU-1000—A Comparative Structural Analysis

Here, the process of nanocasting in metal-organic frameworks (MOFs) is a versatile approach to modify these porous materials by introducing supporting scaffolds. The nanocast scaffolds can stabilize metal-oxo clusters in MOFs at high temperatures and modulate their chemical environments. Here we demonstrate a range of nanocasting approaches in the MOF NU-1000, which contains hexanuclear oxozirconium clusters (denoted as Zr 6 clusters) that are suitable for modification with other metals. We developed methods for introducing SiO 2 , TiO 2 , polymeric, and carbon scaffolds into the NU-1000 structure. The responses of NU-1000 towards different scaffold precursors were studied, including the effects on morphology, precursor distribution, and porosity after nanocasting. Upon removal of organic linkers in the MOF by calcination/pyrolysis at 500 °C or above, the Zr 6 clusters remained accessible and maintained their Lewis acidity in SiO 2 nanocast samples, whereas additional treatment was necessary for Zr 6 clusters to become accessible in carbon nanocast samples. Aggregation of Zr 6 clusters was largely prevented with SiO 2 or carbon scaffolds even after thermal treatment at 500 °C or above. In the case of titania nanocasting, NU- 1000 crystals underwent a pseudomorphic transformation, in which Zr 6 clusters reacted with titania to form small oxaggregates of a Zr/Ti mixed oxide with a local structure resembling that of ZrTi 2 O 6 . In conclusion, the ability to maintain high densities of discrete Lewis acidic Zr 6 clusters on SiO 2 or carbon supports at high temperatures provides a starting point for designing new thermally stable catalysts.

36 MATERIALS SCIENCE↗

Instrumentation concepts and requirements for a space vacuum research facility

An earth-orbiting molecular shield that offers a unique opportunity for conducting physics, chemistry, and material processing experiments under a combination of environmental conditions that are not available in terrestrial laboratories is equipped with apparatus for forming a molecular beam from the freestream. Experiments are carried out using a moderate energy, high flux density, high purity atomic oxygen beam in the very low density environment within the molecular shield. As a minimum, the following instruments are required for the molecular shield: (1) a mass spectrometer; (2) a multifunction material analysis instrumentation system; and (3) optical spectrometry equipment. The design is given of a furlable molecular shield that allows deployment and retrieval of the system (including instrumentation and experiments) to be performed without contamination. Interfaces between the molecular shield system and the associated spacecraft are given. An in-flight deployment sequence is discussed that minimizes the spacecraft-induced contamination in the vicinity of the shield. Design approaches toward a precursor molecular shield system are shown.

Norton, H. N.↗

Bioderived Muconates by Cross-Metathesis and Their Conversion into Terephthalates

Polyethylene terephthalate that is 100 % bioderived is in great demand in the market guided by the ever-more exigent sustainability regulations with the challenge of producing renewable terephthalic acid remaining. Renewable terephthalic acid or its precursors can be obtained by Diels–Alder cycloaddition and further dehydrogenation of biomass-derived muconic acid. The cis,cis isomer of the dicarboxylic acid is typically synthesized by fermentation with genetically modified microorganisms, a process that requires complex separations to obtain a high yield of the pure product. Moreover, the cis isomer has to be transformed into the trans,trans form and has to be esterified before it is suitable for terephthalate synthesis. To overcome these challenges, we investigated the synthesis of dialkyl muconates by cross-metathesis. The Ru-catalyzed cross-coupling of sorbates with acrylates, which can be bioderived, proceeded selectively to yield diester muconates in up to 41 % yield by using very low catalyst amounts (0.5–3.0 mol %) and no solvent. In the optimized procedure, the muconate precipitated as a solid and was easily recovered from the reaction medium. Analysis by GC–MS and NMR spectroscopy showed that this method delivered exclusively the trans,trans isomer of dimethyl muconate. The Diels–Alder reaction of dimethyl muconate with ethylene was studied in various solvents to obtain 1,4-bis(carbomethoxy)cyclohexene. The cycloaddition proceeded with very high conversions (77–100 %) and yields (70–98 %) in all of the solvents investigated, and methanol and tetrahydrofuran were the best choices. Next, the aromatization of 1,4-bis(carbomethoxy)cyclohexene to dimethyl terephthalate over a Pd/C catalyst resulted in up to 70 % yield in tetrahydrofuran under an air atmosphere. Because of the high yield of the reaction of dimethyl muconate to 1,4-bis(carbomethoxy)cyclohexene, no separation step was needed before the aromatization. This is the first time that cross-metathesis is used to produce bioderived trans,trans-muconates as precursors to renewable terephthalates, important building blocks in the polymer industry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

High hardness and oxidation-resistant Cr-containing medium entropy ZrTaW diboride

This study reports the successful synthesis of a Cr-containing (Zr 0.30 Ta 0.34 Cr 0.06 W 0.30 )B 2 medium-entropy boride (MEB) via an in-situ reactive borothermal reduction route from oxide precursors. High-energy ball milling was employed to homogenize the precursor mixture prior to reactive densification. X-ray diffraction confirmed the formation of a predominantly AlB₂-type hexagonal diboride structure together with a secondary (W X , M 1-X )B monoboride phase. Microstructural characterization revealed compositional heterogeneity and localized W-rich regions associated with the secondary phase. The synthesized medium-entropy boride exhibited enhanced mechanical properties, which are attributed to lattice distortion and solid-solution strengthening effects. Thermogravimetric analysis revealed complex multistage oxidation behavior, and the oxidation resistance was compared with conventional ultra-high-temperature diborides. The results demonstrate the strong relationship between oxide-derived processing, compositional complexity, phase evolution, and oxidation behavior, highlighting the potential of medium-entropy borides for high-temperature structural applications

36 MATERIALS SCIENCE↗

Nucleation Rate Theory for Coordination Number: Elucidating Water-Mediated Formation of a Zigzag Na 2 SO 4 Morphology

Predicting and controlling nanostructure formation during nucleation can pave the way to synthesizing novel energy materials via crystallization. However, such control over nucleation and crystallization remains challenging due to an inadequate understanding of critical factors that govern evolving atomistic structures and dynamics. Here, in this paper, we utilize coordination number as a reaction coordinate and rate theory to investigate how sodium sulfate, commonly known as a phase-change energy material, nucleates in a supersaturated aqueous solution. In conjunction with ab initio and force field-based molecular dynamics simulation, the rate theoretical analysis reveals that sodium sulfate from an initially dissolved metastable state transits to a heterogeneous mixture of prenucleated clusters and finally to a large cylindrical zigzag morphology. Measurements of Raman spectra and their ab initio modeling confirm that this nucleated morphology contains a few waters for every sulfate. Rate processes such as solvent exchange and desolvation exhibit high sensitivity to the evolving prenucleation/nucleation structures, providing a means to distinguish between critical nucleation precursors. Desolvation and forming the first-shell interionic coordination structure via monomer-by-monomer addition around sulfates are found to explain the formation of large nuclei. Thus, a detailed understanding of the step-by-step structure formation across scales has been achieved. This can be leveraged to predict nucleation-related structures and dynamics and potentially control the synthesis of novel phase-change materials for energy applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Arrested disproportionation in trivalent, mononuclear, and non-metallocene complexes of Zr(iii) and Hf(iii)

Reduction of the group 4 transition metal precursors [(PN) 2 MCl 2 ] (M = Zr (1), and Hf (2)); PN– = (N-(2-(diisopropylphosphino)-4-methylphenyl)-2,4,6-trimethylanilide), both readily prepared by transmetallation of 2 LiPN with [MCl 4 (THF) 2 ], with a slight excess of KC 8 , resulted in the isolation of the trivalent complexes [(PN) 2 MCl] (M = Zr (3), and Hf (4)). Complexes 1–4 were all identified by solid-state X-ray diffraction analysis, whereas in the case of 3 and 4 low temperature X-band EPR spectroscopy allowed for the identification of these metal-centered d 1 radicals. Here, a comparison with the isostructural and isoelectronic but more stable [(PN) 2 TiCl] is also presented.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Planetary protection issues and the future exploration of Mars

The results of a workshop are presented in which the issues of planetary protection and biological cross-contamination between the earth and Mars were addressed. A detailed proposal is given regarding strategies for the implementation of the conclusions of the workshop. The significant findings include: (1) the need for evaluating protection issues via unmanned precursor missions; (2) the consideration of all Martian samples as hazardous; and (3) the strategy to avoid Martian landings until it is shown that Martian materials are safe for human contact. The resulting strategy is based on preventing the forward contamination of orbiters and landers by following Mars Observer and Viking planetary-protection procedures. The strategy also allows for back-contamination prevention by means of sample sealing, containment, and quarantine analysis.

De Vincenzi, D. L.↗

Experimental Studies of Mars-Analog Brines

Evaporite deposits may represent significant sinks of mobile cations (e.g., those of Ca, N, Mg, and Fe) and anions (e.g., those of C, N, S, and Cl) among the materials composing the Martian surface and upper crust. Carbon and nitrogen are especially interesting because of their role as atmospheric gases which can become incorporated into crustal rocks. However, the nature of evaporite precursor brines formed under Martian conditions is poorly understood. To date, only a very limited number of laboratory investigations have been reported which have any bearing on a better understanding of various processes related to brine or evaporite formation on Mars. Here we report on preliminary laboratory experiments that exposed igneous minerals analogous to those in Martian (Shergottites, Nakhlites, and Chassigny (SNC) group) meteorites to a simulated Martian atmosphere and pure, deoxygenated water. Analysis of the water over intervals of time approaching 1 year showed that atmospheric gases dissolved to form carbonate and nitrate ions while minerals dissolved to form sulfate and chloride along with various cations. On an annual basis, ion formation gave a carbonate/sulfate ratio that is comparable to the ratio found among salts in SNC meteorites. The sulfate/chloride ratio of the experimental brines is higher than in SNC meteorites but lower than in surface soils measured at the Viking and Pathfinder landing sites.

Moore, Jeffrey M.↗

Biosynthesis of t-Butyl in Apratoxin A: Functional Analysis and Architecture of a PKS Loading Module

The unusual feature of a t-butyl group is found in several marine-derived natural products including apratoxin A, a Sec61 inhibitor produced by the cyanobacterium Moorea bouillonii PNG 5-198. Here, we determine that the apratoxin A t-butyl group is formed as a pivaloyl acyl carrier protein (ACP) by AprA, the polyketide synthase (PKS) loading module of the apratoxin A biosynthetic pathway. AprA contains an inactive “pseudo” GCN5-related N-acetyltransferase domain (ΨGNAT) flanked by two methyltransferase domains (MT1 and MT2) that differ distinctly in sequence. Furthermore, structural, biochemical, and precursor incorporation studies reveal that MT2 catalyzes unusually coupled decarboxylation and methylation reactions to transform dimethylmalonyl-ACP, the product of MT1, to pivaloyl-ACP. Further, pivaloyl-ACP synthesis is primed by the fatty acid synthase malonyl acyltransferase (FabD), which compensates for the ΨGNAT and provides the initial acyl-transfer step to form AprA malonyl-ACP. Additionally, images of AprA from negative stain electron microscopy reveal multiple conformations that may facilitate the individual catalytic steps of the multienzyme module.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

XANES Analysis of Organic Residues Produced from the UV Irradiation of Astrophysical Ice Analogs

Organic residues formed in the laboratory from the ultraviolet (UV) photo-irradiation or ion bombardment of astrophysical ice analogs have been extensively studied for the last 15 years with a broad suite of techniques, including infrared (IR) and UV spectroscopies, as well as mass spectrometry. Analyses of these materials show that they consist of complex mixtures of organic compounds stable at room temperature, mostly soluble, that have not been fully characterized. However, the hydrolysis products of these residues have been partly identified using chromatography techniques, which indicate that they contain molecular precursors of prebiotic interest such as amino acids, nitrile-bearing compounds, and amphiphilic compounds. In this study, we present the first X-ray absorption near-edge structure (XANES) spectroscopy measurements of three organic residues made from the UV irradiation of ices having different starting compositions. XANES spectra confirm the presence of different chemical functions in these residues, and indicate that they are rich in nitrogenand oxygen-bearing species. These data can be compared with XANES measurements of extraterrestrial materials. Finally, this study also shows how soft X rays can alter the chemical composition of samples.

XANES(X-RAY ABSORPTION NEAR-EDGE STRUCTURE)↗

Development of a Techno-Economic Analysis Framework for a Solar Thermochemical Fuel Production Process

Synthetic liquid fuels can provide a drop-in substitute for fossil-based fuels in sectors such as aviation and maritime, where electrification is not a viable option due to the need for high specific energy density. However, for these alternative fuels to be adopted at a commercial scale, their price must be competitive compared to their fossil-based counterparts. The reverse water-gas shift (RWGS) reaction offers a promising pathway, using hydrogen (sourced from electrolysis) and carbon dioxide as the feed and reacting to produce syngas - a mixture of H2 and CO at a specific ratio. Syngas is a useful precursor that can be converted into fuels and chemicals via known downstream processes, such as liquid transportation fuels via Fischer-Tropsch (FT) synthesis. The RWGS reaction is currently not applied in commercial scale, unlike the rest of the components in the process chain (electrolyzers and syngas-to-fuel synthesis units). The RWGS reaction poses several challenges due to its restrictive thermodynamics. Being an equimolar reaction, high temperatures and a large excess of H2 are needed to achieve reasonable CO2 conversion at equilibrium. This has detrimental effects on practical process implementation and the quality of syngas that can be produced, with direct effect on the energy and capital requirements, as well as the need for expensive downstream separation. In this work, we are proposing to develop a new concentrating solar thermal (CST) compatible RWGS reactor, performing the reaction in a 2-step chemical looping process using metal oxide at a temperature range of 600-800 degrees Celsius. By decoupling the reactor from the solar receiver, the Generation 3 (Gen3) CST technology could be utilized, together with its proposed thermal energy storage (TES) technology, benefitting from a good match to the required temperatures. CST technology is a viable option for supplying the heat that could be rapidly deployed in scale, thus being a good match to the gas-to-liquid (GTL) process which requires a large minimal scale to be commercially viable. The integration of TES with CST also allows operating the plant at large annual capacity factors and avoids multiple shutdown/startup cycles, thus fitting into the steady-state operation mode that most GTL processes require. The main innovation in the proposed design hinges on a countercurrent reaction design using a packed bed reactor. In 2019 Metcalfe et al. showed the benefits of countercurrent species exchange could be realized in a redox chemical-looping processes, by storing the favorable countercurrent chemical potential profiles in a packed bed of non-stoichiometric oxide. Metcalfe et al. applied this breakthrough concept to the WGS reaction, which is conventionally a co-feed catalytic process, showing a dramatic improvement. Bulfin et al. (2023) performed a similar proof-of-concept demonstration for the RWGS reaction using CeO2, achieving cumulative and peak CO2 conversions of 88% and 95%, respectively, compared to a thermodynamic limit of 58% for the co-feed catalytic process at the same conditions. In our new REGENLOOP project, we are developing a reactor prototype from the heat-exchange packed bed reactor-type, a commonly used reactor in the chemical industry. The endothermic heat of reduction will be supplied to the reactor using CST, while the same heat transfer fluid (HTF) mechanism will be used to extract the exothermic heat of oxidation. An array of multiple reactors is used to supply constant high-purity CO stream, that is then mixed with H2 from electrolysis to produce a high-purity syngas at the required composition. By removing the CO-CO2 separation after the RWGS process, significant energy and cost reduction can be achieved. A physics-based TEA framework is currently being developed, covering all the major plant processes, from the solar collection through storage, chemical looping RWGS, GTL, and auxiliary unit operations, up to the liquid hydrocarbon product. This modeling framework will utilize reduced-order models for the chemical looping RWGS and TES, CST modeling using SolarPILOT, and Aspen Plus for the GTL. By using this combined physics-based approach, the effects of design/operating parameters on the performance and cost can be elucidated. In our presentation, the modeling framework will be presented in detail, including preliminary cost predictions of using this plant configuration under a few selected relevant case studies. This study will be used to identify the major cost drivers, informing further system design and optimization needed to chart the way for a commercially viable pathway.

14 SOLAR ENERGY↗

Preparation and characterization of Cu-Ga-Se thin films synthesized by electrodeposition: Effect of complexing agent and supporting electrolyte

CuGaSe2 (CGS) is a semiconductor that has potential use as a photo electrode for solar water splitting. Its wide band gap and high absorption coefficient make it an ideal candidate for the top absorber in tandem structures. CGS can be synthesized by several techniques, being electrodeposition the most advantageous from a technical standpoint. Many reports show that electrodeposition of these films for producing the desired precursor atomic composition can be aided by using a complexing agent. However, the use of supporting electrolyte and the type of the electrolyte to improve the atomic composition in the films has never been reported. Using cyclic voltammetry, with complexing agents and deposition potentials between -0.5 and -0.9 V vs. Ag/AgCl reference electrode atomic ratios close to the ideal values ([Cu]/[Ga] = 1 and [Se]/[Cu + Ga] = 1), based on atomic composition and morphology analysis are reported in this work. From the X-ray diffraction (XRD), the as-deposited films exhibit poor crystallinity; however, the XRD patterns evidence the formation CuGaSe2 after annealing of the samples.

14 SOLAR ENERGY↗

Synthesis, characterization and optical properties of ATiO{sub 3}–Pr thin films prepared by a photochemical method (where A = Ba and Ca)

Highlights: • A method of photochemical deposition has been used to the preparation of (Ba,Ca)TiO{sub 3} thin films doped Pr(III). • The (Ba,Ca)TiO{sub 3}/Pr(III) films under 375 nm excitation shows emissions attributable to {sup 1}D{sub 2} → {sup 3}H{sub 4} transition of Pr ion. • These PL signals decreased above 10 mol% of Pr(III). • Analysis suggests the presence of intermediate energy levels in the band gap influences in the PL processes. - Abstract: This article reports the characterization and optical properties of (Ba,Ca)TiO{sub 3} thin films doped with Pr at different proportions (0–15 mol%). The films were deposited on Si (1 0 0) and quartz substrates using a photochemical method and post-annealed at 900 °C. The evaluation of photo-reactivity of the precursor complexes was monitored by UV–vis and FT-IR spectroscopy. The obtained films were characterized by X-ray diffraction and X-ray photoelectron spectroscopy. The results indicate that Ba, Ca, Ti, O and Pr are present in the form of perovskite. Under UV light excitation (375 nm) the (Ba,Ca)TiO{sub 3}–Pr films show the characteristic emissions ascribed to {sup 1}D{sub 2} → {sup 3}H{sub 4} transition of Pr{sup 3+} ion. The optical measurements show the presence of intermediate energy levels in the band gap which influence the emission processes.

36 MATERIALS SCIENCE↗

Reforming Biomass Derived Pyrolysis Bio-oil Aqueous Phase to Fuels

Fast pyrolysis and catalytic fast pyrolysis (CFP) of biomass produce a liquid product stream comprised of various classes of organic compounds having different molecule size and polarity. This liquid, either spontaneously in the case of catalytic fast pyrolysis or by water addition for the non-catalytic process separates into a non-polar organic-rich fraction and a highly polar water-rich fraction. The organic fraction can be used as a blendstock or feedstock for further processing in a refinery while, in the CFP process design, the aqueous phase is currently sent to wastewater treatment, which results in a loss of residual biogenic carbon present in this stream. Our work focuses on the catalytic conversion of the biogenic carbon in pyrolysis aqueous phase streams to produce hydrocarbons using a vertical micro-reactor coupled to a molecular beam mass spectrometer (MBMS). Furthermore, the MBMS provides real-time analysis of products while also tracking catalyst deactivation. The catalyst used in this work was HZSM-5, which upgraded the oxygenated organics in the aqueous fraction to fuels comprising small olefins and aromatic hydrocarbons. During processing the aqueous bio-oil fraction the HZSM-5 catalyst exhibited higher activity and coke resistance than those observed in similar experiments using biomass or whole bio-oils. Reduced coking is likely due to ejection of coke precursors from the catalyst pores that was enhanced by excess process water available for steam stripping. The water reacted with coke precursors to form phenol, methylated phenols, naphthol, and methylated naphthols. Conversion data shows that up to 40 wt% of the carbon in the feed stream is recovered as hydrocarbons.

09 BIOMASS FUELS↗

Flame acceleration and transition to detonation in a pre-/main-chamber combustion system

Numerical simulations are performed to study the mechanism of deflagration to detonation transition (DDT) in a pre-/main-chamber combustion system with a stoichiometric ethylene–oxygen mixture. A Godunov algorithm, fifth-order in space, and third-order in time, is used to solve the fully compressible Navier–Stokes equations on a dynamically adapting mesh. A single-step, calibrated chemical diffusive model described by Arrhenius kinetics is used for energy release and conservation between the fuel and the product. The two-dimensional simulation shows that a laminar flame grows in the pre-chamber and then develops into a jet flame as it passes through the orifice. A strong shock forms immediately ahead of the flame, reflecting off the walls and interacting with the flame front. The shock–flame interactions are crucial for the development of flame instabilities, which trigger the subsequent flame development. The DDT arises due to a shock-focusing mechanism, where multiple shocks collide at the flame front. A chemical explosive mode analysis (CEMA) criterion is developed to study the DDT ignition mode. Preliminary one-dimensional computations for a laminar propagating flame, a fast flame deflagration, and a Chapman–Jouguet detonation are conducted to demonstrate the validity of CEMA on the chemical-diffusive model, as well as to determine the proper conditioning value for CEMA diagnostic. The two-dimensional analysis with CEMA indicates that the DDT initiated by the shock-focusing mechanism can form a strong thermal expansion region at the flame front that features large positive eigenvalues for the chemical explosive mode and dominance of the local autoignition mode. Thus, the CEMA criterion proposed in this study provides a robust diagnostic for identifying autoignition-supported DDT, of which the emergence of excessive local autoignition mode is found to be a precursor. The effect of grid size, initial temperature, and orifice size are then evaluated, and results show that although the close-chamber DDT is highly stochastic, the detonation initiation mechanism remains robust.

42 ENGINEERING↗