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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Understanding the role of flow dynamics in thermoacoustic combustion instability

Thermoacoustic combustion instability is one of the most challenging operational issues in several high-performance, low-emissions combustion technologies, including gas turbines, aircraft engines, rockets, and industrial boilers. Driven by the coupling between combustor acoustics and flame heat release rate fluctuations, thermoacoustic combustion instability can lead to reduced operability, increased emissions, and, in the most extreme cases, catastrophic failure of combustor components. The feedback loop between acoustics and combustion is often facilitated by fluid mechanic oscillations, referred to as “velocity coupling,” whereby acoustic oscillations drive flow fluctuations, which in turn create fluctuations in the flame. The character of these fluid mechanic oscillations is highly dependent on the structure of the flow field and the receptivity of the flow to external excitation. Combustor flow fields use features like fluid recirculation and shear to enhance flame holding and reduce emissions, but these are also the same features that can make the flow receptive to acoustic excitation or even drive self-excited oscillations. Here, in this paper, we discuss the basics of thermoacoustic instability with a focus on the role of hydrodynamic oscillations in typical combustor flows. To facilitate this discussion, we explore the hydrodynamic instability characteristics of several key combustor unit flows (wakes, swirling jets, etc.) and show how the hydrodynamic stability of a flow is an important consideration in determining a combustor’s propensity for thermoacoustic oscillations. Several examples of coupling between hydrodynamics and thermoacoustics are discussed to illustrate this important link. The paper concludes by discussing the potential for designing flow fields that are thermoacoustic instability resistant, either through a reduction in the receptivity of the flow or through nonlinear coupling mechanisms by which self-excited flow instabilities can suppress velocity-coupled combustion oscillations.

42 ENGINEERING↗
DOE OSTI2022

Chemical kinetic interactions of NO with a multi-component gasoline surrogate: Experiments and modeling

Here this work reports an experimental and modeling study on the chemical kinetic interactions of NO with a multi-component gasoline surrogate, namely PACE-20, using a twin-piston rapid compression machine at a stochiometric fuel loading with 20% EGR (exhaust gas recirculation) by mass, pressures of 20 and 40 bar, and temperatures from 700 to 930 K. Five NO concentrations are investigated, namely 0, 20, 50, 70 and 150 ppm, where NO addition effects are characterized through changes in PACE-20 ignition reactivity and heat release characteristics. Experiments indicate that within the low-temperature regime, NO promotes low-temperature heat release rate and main ignition reactivity at low addition levels, with saturation or even inhibiting effects observed at >50 ppm NO addition, while within the NTC/intermediate-temperature regime, adding NO only promotes reactivity. A recently updated, detailed chemical kinetic model with chemistry specific to NOx/hydrocarbons interaction incorporated is used to simulate the experiments, and reasonable agreement is obtained. In-depth sensitivity and rate of production analyses are further performed. The results indicate that NO interacts with PACE-20 via two types of interaction: (a) direct interactions between NO and PACE-20 derivatives, primarily through NO+HO 2 ↔NO 2 +OH and RO 2 +NO↔RO+NO 2 , and (b) indirect interactions between PACE-20 derivatives and NO 2 produced from the direct interactions, primarily through R+NO 2 ↔RO+NO. The observed NO inhibiting effect at low temperatures and 150 ppm NO addition is attributed to the lack of HO 2 radicals to sustain NO consumption via NO+HO 2 ↔NO 2 +OH, and the take-up of inhibiting pathways via RO 2 +NO↔RO+NO 2 . The results also indicate that even with the presence of multiple fuel components, NOx/hydrocarbons interactions are highly selective, and are mainly initiated by the interactions between NO and RO 2 radicals from cyclopentane and ethanol, as well as between NO 2 and R radicals from toluene, 1,2,4-trimethylbenzene and 1-hexene. Further studies on these interactive reactions are therefore highly recommended.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2023

Inversion-based correction of Double-Torsion (DT) subcritical crack growth tests for crack profile geometry

Because of its simplicity and the ability to produce a stable, slow-propagating crack, the Double-Torsion (DT) method has been used widely for investigating the critical and subcritical propagation of a slow-propagating tensile (mode-I) crack. However, to determine the complex relationship between the crack velocity $\mathcal{v_c}$ vs. the strain energy release rate $\mathscr{G}$ (or the stress intensity factor K) from laboratory measurements, several corrections must be made to account for the impact of sample and crack geometry. Particularly, DT test typically produces a crack with a curved edge profile instead of a straight line, causing the local $\mathcal{v_c}$ and $\mathscr{G}$ vary along the crack front. The experimentally measured $\mathcal{v_c}$ and $\mathscr{G}$ data merely reflect collective, averaged behavior of the crack. This makes inversion for the intrinsic, “true” crack growth kinetics necessary, based upon the knowledge of the crack geometry. Simple and effective correction methods have been proposed and validated for the slow, chemical-reaction-controlled part (Region I) of the $\mathcal{v_c}$-$\mathscr{G}$ curve. However, reliable methods for the highly nonlinear, transport-dominated part (Region II) and its sudden transition to the dynamic propagation part (Region III) are still lacking. Here we propose a method for determining the intrinsic $\mathcal{v_c}$-$\mathscr{G}$ relationship across all three Regions based upon DT test data, using a simple model function and its numerical inversion. The performance of this approach is examined and demonstrated using both synthetic and laboratory data for subcritical crack growth in soda lime glass.

42 ENGINEERING↗
DOE OSTI2020

Effects of particle inclusions on cracking in ultrathin barrier films

Here, the effects of particle inclusions with different mechanical properties on the development of cracks in ultra-thin barrier films have been studied. Two types of particles, alumina and poly(styrene-b-methyl methacrylate) with large differences in their elastic modulus were used, representing both hard and soft inclusions. Particles were seeded onto polyethylene naphthalate substrates and subsequently coated with atomic layer deposited Al 2 O 3 as a barrier film. Ca corrosion tests used to determine the performance of the barrier films revealed that soft polymer particle inclusions severely affect the development of cracking in barrier films as compared to stiff ceramic particles. Tensile tests also confirmed that the barrier films with polymer particle inclusions have the lowest value of critical onset strain. Parametric simulations, conducted by varying the elastic modulus of the particle inclusions over a wide range, resulted in a larger strain energy release rate near particle inclusions which promotes crack formation and negatively impacts the performance of barrier films with softer particle inclusions. Thus, the combination of high residual stresses in the barrier films with the presence of soft particle inclusions is found the most detrimental for the development of high-performance ultrathin barrier films.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Controlling Metal–Organic Framework/ZnO Heterostructure Kinetics through Selective Ligand Binding to ZnO Surface Steps

Metal–organic framework (MOF) heterostructures exhibit unique properties beyond those of individual components, but their design requires an understanding of energetic and kinetic controls at MOF–substrate interfaces. Although the structural relationship has been widely used in heterostructure design, it overlooks the interplay between the organic ligand and the substrate which controls the kinetics and energetics of growth of the final structure. In this study, we used zeolitic imidazolate frameworks (ZIF-8) on ZnO as a model system to evaluate this interplay via in situ monitoring and simulations. Our results demonstrate multiple roles of the 2-methyl-imidazole (2-MIM) ligand as “dissolution-promoter”, “step-pinner”, and “terrace-binder” on the ZnO (001) face and “dissolution-promoter” and “terrace-binder” on the ZnO (100) face. Through these multiple face-specific roles, 2-MIM modulates ZnO dissolution kinetics and, hence, the Zn 2+ release rate, tuning local supersaturations that dictating the characteristic ZIF-8 crystallization kinetics on different substrate faces. The critical thickness for transition from 2D to 3D growth is dictated by competition between interfacial and strain energies. The atomic-scale mechanism of the coupled substrate dissolution and MOF growth, mediated by selective linker–substrate binding, furnishes a new synthesis pathway for other complex heterostructures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2021

Perovskite-Derived Cs 2 SnCl 6 –Silica Composites as Advanced Waste Forms for Chloride Salt Wastes

Advanced materials and processes are required to separate halides and fission products from complex salt waste streams associated with the chemical reprocessing of used nuclear fuels and molten salt reactor technologies for immobilization into chemically durable waste forms. Here, in this work, we explore an innovative concept using metal-halide perovskites as advanced host phases to incorporate Cs and Cl with very high waste loadings. Wet chemistry-synthesized Cs 2 SnCl 6 powders from CsCl salt solutions are successfully encapsulated into a silica matrix to form a composite using low-temperature spark plasma sintering with tunable Cs and Cl loadings up to 31 wt.% and 26 wt.%, respectively. Chemical durability testing of the composite waste forms by semi-dynamic leaching experiments demonstrates that incongruent leaching mechanism dominated. The metal-halide perovskite-silica composite waste forms display exceptional chemical durability with the long-term release rates of Cs and Cl comparable to or outperforming the state-of-the-art waste form materials but with significantly higher waste loadings. The scalable synthesis of the metal-halide perovskite from wet-chemistry processes opens up new opportunities in designing perovskite-glass composite waste forms for salt wastes with very high waste loadings and exceptional chemical durability for the sustainable development of advanced fuel cycles and next-generation reactor technologies.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Mechanical Toughening of Two-Dimensional Covalent Organic Frameworks Enabled by Graphene-Based Sandwich-Structured Nanocomposites

Low resistance to fracture in two-dimensional covalent organic frameworks (2D COFs) limits their practical applications, especially in mechanically demanding fields, such as flexible electronics and sensing devices. We address this critical limitation by fabricating a sandwich-structured nanocomposite consisting of graphene layers sandwiched between 2D COF layers (2D COFs/graphene/2D COFs) via chemical vapor deposition. Here, our sandwich-structured nanocomposites exhibit a remarkable improvement in modulus E, fracture toughness K IC , and critical energy release rate G C compared to pure 2D COFs. This enhancement is likely due to the graphene layers as the backbone of the sandwich structure effectively carrying and redistributing mechanical stress within the nanocomposite. Our findings demonstrate that a sandwich structure can improve the mechanical robustness of a 2D COF so that it can preserve the functionality and mechanical integrity for applications in stretchable electronics.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Radiocarbon Analyses Quantify Peat Carbon Losses With Increasing Temperature in a Whole Ecosystem Warming Experiment

Abstract Climate warming is expected to accelerate peatland degradation and release rates of carbon dioxide (CO 2 ) and methane (CH 4 ). Spruce and Peatlands Responses Under Changing Environments is an ecosystem‐scale climate manipulation experiment, designed to examine peatland ecosystem response to climate forcings. We examined whether heating up to +9 °C to 3 m‐deep in a peat bog over a 7‐year period led to higher C turnover and CO 2 and CH 4 emissions, by measuring 14 C of solid peat, dissolved organic carbon (DOC), CH 4 , and dissolved CO 2 (DIC). DOC, a major substrate for heterotrophic respiration, increased significantly with warming. There was no 7‐year trend in the DI 14 C of the ambient plots which remained similar to their DO 14 C. At +6.75 °C and +9 °C, the 14 C of DIC, a product of microbial respiration, initially resembled ambient plots but became more depleted over 7 years of warming. We attributed the shifts in DI 14 C to the increasing importance of solid phase peat as a substrate for microbial respiration and quantified this shift via the radiocarbon mass balance. The mass‐balance model revealed increases in peat‐supported respiration of the catotelm depths in heated plots over time and relative to ambient enclosures, from a baseline of 20%–25% in ambient enclosures, to 35%–40% in the heated plots. We find that warming stimulates microorganisms to respire ancient peat C, deposited under prior climate (cooler) conditions. This apparent destabilization of the large peat C reservoir has implications for peatland‐climate feedbacks especially if the balance of the peatland is tipped from net C sink to C source.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2026

Toward the performance assessment of advanced nuclear waste forms: temperature dependence of lanthanide borosilicate glass dissolution

Lanthanide borosilicate (LaBS) glasses are among the most promising waste forms for the immobilization of high-level radioactive waste generated from advanced nuclear fuel cycles. However, the temperature dependence of their dissolution kinetics remains poorly understood and constrained, limiting the integration of these materials into established performance assessment models. Here, we investigate the dissolution behavior of the legacy AmCm2-19 LaBS glass and the benchmark alkali aluminoborosilicate ISG-1 in deionized water between 50 °C and 250 °C using ASTM C1285 (Product Consistency Test-B) protocols. For AmCm2-19 LaBS glass, normalized elemental release rates for boron and silicon increase with temperature before plateauing near 150 °C, consistent with solubility-limited behavior. From data obtained at 50 °C and 100 °C, Arrhenius analysis yields activation energies of E a (B) = 24.8 ± 0.3 kJ mol⁻¹ and E a (Si) = 14.4 ± 0.2 kJ mol⁻¹, similar or slightly lower than those previously reported for two other compositions of LaBS glasses. No secondary phases or alteration layers were detected by SEM-EDX or pXRD. These results establish one of the first temperature-dependent kinetic datasets for LaBS glass dissolution, providing quantitative parameters to inform mechanistic corrosion models and predictive simulations of glass degradation in geological disposal environments.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2025

Enhancing the low-temperature performance of Pt-based three-way catalysts using CeO 2 (core)@ZrO 2 (shell) supports

Developing robust Pt/CeO 2 -based three-way catalysts (TWCs) with enhanced oxygen buffering capability and low-temperature activity is highly desirable. In this study, a new TWC family, Pt/(1 − x)CeO 2 (core)@xZrO 2 (shell) (where x = 0–0.5), was prepared and evaluated at degreened (DG) and hydrothermally aged (HTA) states. Incorporation of 0.1 molar concentration of ZrO 2 resulted in a decreased temperature that 50% (T 50 ) (CO: 167 °C, THCs: 218 °C, NO: 228 °C) and 90% (T 90 ) (CO: 207 °C, THCs: 237 °C, NO: 244 °C) conversions achieved over HTA 1.8 wt% Pt/0.9CeO 2 @0.1ZrO 2 compared to the HTA 1.8 wt% Pt/CeO 2 sphere (CO: T50,90 = 179, 222 °C, THCs: 234, 252 °C, NO x : 240, 260 °C). An enhanced oxygen storage capacity and oxygen release rate were observed over Pt/0.9CeO 2 @0.1ZrO 2 compared to the Pt/CeO 2 sphere. Increasing the ZrO 2 molar concentration to values greater than 0.2 resulted in increased T 50 s (224, 265 274 °C) and T 90 s (251, 289, 292 °C) for CO, THCs, and NO x , respectively, over 1.8 wt.% Pt/0.5CeO 2 @0.5ZrO 2 . Overall, this work highlights the potential of forming a ZrO 2 shell on CeO 2 spheres as a support for TWC applications.

Liu, Chih-Han [State Univ. of New York (SUNY), Buf↗
DOE OSTI2026

Semi-Dynamic Leach Testing of Densified Silicon-based Iodine Waste Forms

Iodine waste forms (IWF) require a conceptual corrosion release model (CCRM) to provide iodine (I) release rates for performance modeling nuclear waste disposal repositories. To develop a CCRM, an understanding of the corrosion mechanisms of the IWF are required along with data from consistent test methods to parameterize the model. The present study has advanced both areas by providing and assessing the corrosion resistance of IWF types based on their processing history in minor variations of semi-dynamic leach tests. The test included a series of semi-dynamic leach tests using monolithic IWFs in deionized water (leachant). Several experiments were conducted under alternate test conditions with changes to temperature, leachant replacement, leachant pH, leachant volume, masking, and surface finish to elucidate if varying these conditions impacted IWF corrosion behavior. Tests were conducted on two classes of IWFs: (1) I-bearing silver-mordenite (AgZ) materials processed by hot isostatic pressing (HIP) at different temperatures, pressures, sizes, and times; and (2) I-bearing silver-functionalized silica aerogels (SFA) processed by either HIP or spark plasma sintering (SPS). The corrosion susceptibility of AgZ samples was influenced by HIP temperature and pressure. The SPS SFAs retained I far better than HIP SFAs. Additional findings in this study include: (1) The iodine dissolution rate decreased with decreasing temperature, (2) a common ion effect may occur and slow dissolution of the host phase if the leachant is not regularly replaced, (3) pH controls the dissolution rate, and (4) the iodine dissolution rate slows with extended test time (up to 224 days). Based on this work, these parameters should thus be represented when developing a CCRM.

corrosion↗
DOE OSTI2024

Large eddy simulation of a supersonic lifted hydrogen flame: Impacts of Lewis, turbulent Schmidt and Prandtl numbers

Parametric large eddy simulations (LES) of a supersonic lifted hydrogen flame are reported. The emphases are on two aspects: impacts of (1) Lewis number (Lei of the ith species) and (2) turbulent Schmidt and Prandtl numbers (⁠Sc t and Pr t ⁠) on supersonic turbulent flame and flow structures. Five cases are considered: species-specific Le i , Sc t = Sr t = 1.0 (C 0 ); unity Le i , Sc t = Pr t = 1.0 (C 1 ); species-specific Sc t = 0.5, Pr t = 1.0 (C 2 ); species-specific Le i , Sc t = 1.0, Pr t = 0.5 (C 3 ); and species-specific Le i , Sc t = Pr t = 0.5 (C 4 ). Numerical results of instantaneous and/or time-averaged species mole fractions, mixture fraction, heat release rate, flame base location, and mixed modes of premixed and diffusion combustion are compared between cases C 0 and C 1 . Differences in auto-ignition locations and strengths and flame structures and stabilization specify the impacts of Lewis number. They are triggered by different predictions of species mass and thermal diffusions at fuel-coflow and/or coflow-ambient air mixing layers. These differences are rationalized by a scale analysis of mass/thermal diffusion and convection for case C 0 , which suggests the relatively low but non-negligible former against the latter. Cases C 0 and C 2 –C 4 barely see differences in terms of instantaneous and/or time-averaged temperature, velocity, and mixed combustion modes except for further downstream areas where combustion occurs. Both Sc t and Pr t impose less significant influences than Lewis number, as sub-grid scale mass/thermal diffusion is subordinate to its resolved counterpart according to their scale analysis for case C 4 .

42 ENGINEERING↗
DOE OSTI2025

Heterogeneous energetic material damage simulator (HEDS): A deep learning approach to simulate damage–sensitivity linkages

Damage in the microstructures of energetic materials (EMs), such as propellants and plastic bonded explosives (PBXs), can significantly alter their response to external loads. Both sensitization and desensitization can occur, causing concerns with safety and performance in the field; predictive models that connect damage and the sensitivity of EMs can enable design and provide confidence in their robustness and reliability. However, modeling of damage evolution is challenging for real microstructures of EMs; samples of damaged EMs are difficult to obtain, thereby hindering experiments and direct numerical simulations to determine the sensitivity of EMs at various stages of damage. Here, we develop an approach to generate synthetic, i.e., in silico produced, damaged microstructures for use in simulations to connect damage levels to sensitivity. The development of the present workflow to generate and impose varying levels of damage in microstructures, known as HEDS (Heterogeneous Energetic Material Damage Simulator), begins with a small set of images of damaged PBXs and combines a collection of deep neural network techniques to generate microstructures with varying levels of damage. By making the synthetic microstructures conform closely to those observed in available real, imaged microstructures, we develop an ensemble of damaged microstructures that can be used for in silico shock experiments. HEDS develops these microstructure ensembles as level set fields, which are directly employed in a sharp interface Eulerian hydrocode where shock simulations are performed to quantify the energy release rate from hotspot fields generated in the microstructure. These capabilities can be useful for the analysis and assessment of changes in the sensitivity of EMs and to design formulations that are less susceptible to damage-induced changes in sensitivity and performance.

Fang, Irene (ORCID:0009000844557122)↗
DOE OSTI2020

Data-driven Detection and Early Prediction of Thermoacoustic Instability in a Multi-nozzle Combustor

Thermoacoustic instability (TAI) is a critical issue in modern lean-burn gas-turbine combustors, which is induced by a strong coupling between the resonant combustor acoustics and fluctuations in the heat release rate. This instability may lead to high-amplitude pressure waves that generate undesirable noise levels as well as fatigue stresses in mechanical structures of the combustor. The intense pressure fluctuations due to TAI may also cause large flow perturbations and possibly flow reversal that may lead to flame oscillations, flame liftoff, and even flame blow-out. Hence, there is a strong need for exercising control actions in a timely fashion to mitigate the TAI phenomena. Anomaly detection is an essential prerequisite to the design of a good controller and such a detector must be able to reliably predict a forthcoming TAI. To detect and predict the onset of a TAI from an ensemble of pressure time series, this paper investigates three data-driven methods: Fast Fourier transform (FFT), symbolic time series analysis (STSA), and hidden Markov modeling (HMM). The main focus of the paper is to make a comparative evaluation of these three anomaly detection methods for classification of the current regime of operation into stable and unstable categories as well as for real-time identification of precursors to impending instabilities with short-length time series of measured variables (e.g., pressure oscillations). Finally, the results, generated on experimental data from a multi-nozzle combustor apparatus, have been compared to evaluate the performance of FFT, STSA, and HMM methods for TAI analysis.

42 ENGINEERING↗
DOE OSTI2020

Drought shrinks terrestrial upland resilience to climate change

Abstract Aim Drought has been shown to alter terrestrial ecosystem carbon (C) and nitrogen (N) dynamics, and thus feedback to future climate. However, drought‐induced changes in terrestrial upland C and N pools and the drought response of soil carbon dioxide (CO 2 ) and nitrous oxide (N 2 O) fluxes are yet to be quantified. Location Global upland ecosystems. Time period 2000–2018. Major taxa studied Terrestrial C and N fluxes. Methods A meta‐analysis was conducted that compiled 1,344 measurements from 128 manipulative studies worldwide to obtain a general picture of terrestrial C and N cycling responses to soil drought stress and identify the primary driving factors. Results We showed that drought significantly decreased plant C pools, with stronger negative responses of aboveground than belowground C components. Drought significantly decreased soil respiration ( R S ) and N 2 O fluxes by 19% and 29%, respectively. There were non‐significant changes in soil organic C and N pools in response to drought; in contrast to a considerable decrease in soil dissolved organic C (−22%), there was a robust increase in soil nitrate‐N (26%) following short‐term drought impact. By relating net ecosystem productivity (NEP) to the difference between net primary production (NPP) and soil heterotrophic respiration ( R H ), drought was found to drive a decrease up to −37% in NEP, being equivalent to a reduction in terrestrial net C uptake of 2.91 t C/ha. Main conclusions Our study provides insights into soil release of CO 2 and N 2 O with a linkage to the changes in terrestrial C and N pools in response to drought across upland biomes. Our findings highlight that, despite the lowered soil C release rate, the capacity of upland biomes as a C sink to slow climate change would still be weakened due to a robust decline of plant‐derived C input to soil in a future drier climate.

Zheng, Yajing↗
DOE OSTI2022

Cracking during pyrolysis of preceramic polymers within glass microtubes

Abstract Cracking of preceramic polymers during pyrolysis under highly‐constrained conditions is examined by X‐ray computed tomography of fine glass microtubes containing the pyrolyzing material. The microtubes represent model geometries that mimic the long channels between fibers during production of ceramic composites by precursor impregnation and pyrolysis. Complementary fracture mechanics analyses of interface cracking and crack kinking are used to glean insights into the conditions under which periodic alternating cracks form. A key finding is that alternating cracks are an inherent feature of constrained pyrolysis . This feature is attributable in large part to the high energy release rates for interface cracks to kink into the pyrolyzing material under the hydrostatic tension developed during pyrolysis. It also requires interfaces with toughness comparable to that of the pyrolyzing material, to prevent large‐scale interface separation. The results further indicate the need for small uniform spaces for pyrolysis within fiber preforms in order to produce networks of fine periodic pyrolysis cracks; these networks in turn facilitate impregnation and pyrolysis in subsequent processing cycles.

Larson, Natalie M.↗
DOE OSTI2020

Numerical Investigation of Fuel Property Effects on Mixed-Mode Combustion in a Spark-Ignition Engine

In this research, lean mixed-mode combustion is numerically investigated using computational fluid dynamics (CFD) in a spark-ignition engine. A new E30 fuel surrogate is developed using a neural network model with matched octane numbers. A skeletal mechanism is also developed by automated mechanism reduction and by incorporating a NO x submechanism. A hybrid approach that couples the G-equation model and the well-stirred reactor model is employed for turbulent combustion modeling. The developed CFD model is shown to well predict pressure and apparent heat release rate (AHRR) traces compared with experiment. Two types of combustion cycles (deflagration-only and mixed-mode cycles) are observed. The mixed-mode cycles feature early flame propagation and subsequent end-gas auto-ignition, leading to two distinctive AHRR peaks. The validated CFD model is then employed to investigate the effects of NO x chemistry. The NO x chemistry is found to promote auto-ignition through the residual gas, while the deflagration phase remains largely unaffected. Sensitivity analysis is finally performed to understand effects of fuel properties, including heat of vaporization (HoV) and laminar flame speed (S L ). An increased HoV tends to suppress auto-ignition through charge cooling, while the impact of HoV on flame propagation is insignificant. In contrast, an increased S L is found to significantly promote both flame propagation and end-gas auto-ignition. The promoting effect of S L on auto-ignition is not a direct chemical effect; it is rather caused by an advancement of the combustion phasing, which increases compression heating of the end-gas.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Influence of Equation-of-States on Supercritical CO2 Combustion Mixtures

Abstract Fossil fuel based direct-fired supercritical CO2 (sCO2) cycles are gaining the attention of industry, academia, and government due to their remarkable efficiency and carbon capture at high-source temperatures. Modeling plays an important role in the development of sCO2 combustors because experiments are very expensive at the designed operating conditions of these direct-fired cycles. Inaccurate density estimates are detrimental to the simulation output. Hence, this work focuses on comprehensive evaluation of the influence and applicability of various equation-of-states (EOS) which are being used in the supercritical combustion modeling literature. A state-of-the-art supercritical combustion modeling methodology is used to simulate counter-flow supercritical CO2 flames by using various equation-of-states. The results show that using the corresponding state principle to evaluate compressibility factor is not accurate. Also, van der Waal type EOSs predictions can be as accurate as complex Benedict–Webb–Rubin EOSs; hence van der Waal EOSs are more suitable to simulate sCO2 combustor simulations. Non-ideal effects are significant under the operating conditions considered in this work. The choice of EOS significantly influences the flame structure and heat release rate. Also, assuming the binary interaction parameter as zero is reasonable in sCO2 combustion simulations.

Energy & Fuels↗