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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 1,405 records · Page 78
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

EGR Dilution and Fuel Property Effects on High-Efficiency Spark-Ignition Flames

Modern spark ignition internal combustion engines rely on fast combustion rates and high dilution to achieve high brake thermal efficiencies. To accomplish this, new engine designs have moved towards increased tumble ratios and stroke-to-bore ratios. Increased tumble ratios correlate positively with increases in turbulent kinetic energy and improved fuel and residual gas mixing, all of which favor faster and more efficient combustion. Longer stroke-to-bore ratios allow higher geometric compression ratios and use of late intake valve closing to control peak compression pressures and temperatures. The addition of dilution to improve efficiency is limited by the resulting increase in combustion instabilities manifested by cycle-to-cycle variability. A number of effects - preferential diffusion, turbulence-combustion interactions, stochastic flow patterns, laminar-turbulent flame kernel transitions, and relative length and velocity scales between flame and turbulence - are believed to be responsible for the increase in cycle-to-cycle variations, where their contributions are likely interlinked. Several studies have shown the influence of stochastic flow characteristics on the nature of combustion instabilities, such as velocity patterns on flame kernel formation and cycle-to-cycle variations in residual gas. However, few have focused on the specific effects of fuel properties. The objective of this work is to contrast the effects of dilution on propane stoichiometric combustion against gasoline. Dilution tolerance experiments were conducted in a purpose-built high stroke-to-bore ratio single cylinder engine with both gasoline and LPG. Three-dimensional full cycle computational fluid dynamics (CFD) simulations employing a level-set combustion approach and Reynolds averaged Navier-Stokes (RANS) turbulence modeling was used to qualitatively assess the changes in length and velocity scales for turbulence and the flame. The experimental results showed that LPG can tolerate higher exhaust gas recirculation (EGR) dilution under a variety of conditions. Analysis of CFD simulations showed that propane flames are likely less sensitive to influences from the flow field due to less thickening of the flame and higher effective flame speeds.

33 ADVANCED PROPULSION SYSTEMS↗
NASA NTRS1993

CFD Analysis of Spray Combustion and Radiation in OMV Thrust Chamber

The Variable Thrust Engine (VTE), developed by TRW, for the Orbit Maneuvering Vehicle (OMV) uses a hypergolic propellant combination of Monomethyl Hydrazine (MMH) and Nitrogen Tetroxide (NTO) as fuel and oxidizer, respectively. The propellants are pressure fed into the combustion chamber through a single pintle injection element. The performance of this engine is dependent on the pintle geometry and a number of complex physical phenomena and their mutual interactions. The most important among these are (1) atomization of the liquid jets into fine droplets; (2) the motion of these droplets in the gas field; (3) vaporization of the droplets (4) turbulent mixing of the fuel and oxidizer; and (5) hypergolic reaction between MMH and NTO. Each of the above phenomena by itself poses a considerable challenge to the technical community. In a reactive flow field of the kind occurring inside the VTE, the mutual interactions between these physical processes tend to further complicate the analysis. The objective of this work is to develop a comprehensive mathematical modeling methodology to analyze the flow field within the VTE. Using this model, the effect of flow parameters on various physical processes such as atomization, spray dynamics, combustion, and radiation is studied. This information can then be used to optimize design parameters and thus improve the performance of the engine. The REFLEQS CFD Code is used for solving the fluid dynamic equations. The spray dynamics is modeled using the Eulerian-Lagrangian approach. The discrete ordinate method with 12 ordinate directions is used to predict the radiative heat transfer in the OMV combustion chamber, nozzle, and the heat shield. The hypergolic reaction between MMH and NTO is predicted using an equilibrium chemistry model with 13 species. The results indicate that mixing and combustion is very sensitive to the droplet size. Smaller droplets evaporate faster than bigger droplets, leading to a well mixed zone in the combustion chamber. The radiative heat flux at combustion chamber and nozzle walls are an order of negligible less than the conductive heat flux. Simulations performed with the heat shield show that a negligible amount of fluid is entrained into the heat shield region. However, the heat shield is shown to be effective in protecting the OMV structure surrounding the engine from the radiated heat.

Giridharan, M. G.↗
NASA NTRS1999

SiC and Si3N4 Recession Due to SiO2 Scale Volatility Under Combustor Conditions

SiC and Si3N4 materials were tested under various turbine engine combustion environments, chosen to represent either conventional fuel-lean or fuel-rich mixtures proposed for high speed aircraft. Representative CVD, sintered, and composite materials were evaluated in both furnace and high pressure burner rig exposure. While protective SiO2 scales form in all cases, evidence is presented to support paralinear growth kinetics, i.e. parabolic growth moderated simultaneously by linear volatilization. The volatility rate is dependent on temperature, moisture content, system pressure, and gas velocity. The burner tests were used to map SiO2 volatility (and SiC recession) over a range of temperature, pressure, and velocity. The functional dependency of material recession (volatility) that emerged followed the form: exp(-QIRT) * P(exp x) * v(exp y). These empirical relations were compared to rates predicted from the thermodynamics of volatile SiO and SiO(sub x)H(sub Y) reaction products and a kinetic model of diffusion through a moving, boundary layer. For typical combustion conditions, recession of 0.2 to 2 micron/h is predicted at 1200- 1400C, far in excess of acceptable long term limits.

Smialek, James L.↗
DOE OSTI2021

Rapid Construction of Validated Chemistry Models for Advanced Biofuels (Co-Optima Final Report)

Computer methods were developed and demonstrated that make it possible to predict the combustion and pyrolysis chemistry of proposed biofuels, even before the biofuels are ever manufactured or experimentally tested. The methods are based on first-principles calculations of reaction rates and equilibria. A large number of complicated calculations are required, so we developed a computer workflow that automates many of the steps. With the chemical structure of the biofuel and the system conditions (temperature, pressure, compositions, etc.) as the input, the computer methods can construct a detailed kinetic model with refined parameters without intense human intervention. The automation of model construction makes it practical for a single engineer to make the predictions in a reasonable time period. The accuracy of the computer predictions was tested by measuring the time-profiles of various reaction intermediates (carbon monoxide, carbon dioxide, water, formaldehyde, methane, and ethylene) formed as the biofuels pyrolyze or ignite using sophisticated laser shock tube methods. Several biofuels, including methyl propyl ether, cyclopentanone, butyl acetate isomers, etc., were carefully studied to demonstrate the validity of the proposed computational and experimental methodology. This research project opens up the possibility for assessing some proposed biofuels on the computer without expensive experimental campaigns. The new computer methods are open source and well-documented, allowing a knowledgeable modeler to easily access the developed methods and implement them in their work routine. Moreover, they are also convenient and powerful, promising for developing the fuel chemistry models needed for use in engine simulators, facilitating co-optimization of new engine designs with new fuels.

09 BIOMASS FUELS↗
NASA NTRS2001

Carbon Nanostructure: Its Evolution During its Impact Upon Soot Growth and Oxidation

The proposed work is a ground-based study to define and quantify soot nanostructural changes in response to growth conditions, thermal and oxidative treatments and to quantify their impact upon further oxidation and growth of highly ordered carbon materials. Experimental data relating soot oxidation rates to multiple oxidizing species concentrations will directly test for additive or synergistic soot oxidation rates. Such validation is central for assessing the applicability of individual soot oxidation rates and designing oxidative strategies for controlling soot loadings in and emissions from turbulent combustion processes. Through these experiments, new insights into soot nanostructure evolution during and its impact upon oxidation by O2 and OH will be realized. It is expected that the results of this effort will spawn new research directions in future microgravity and 1g environments. Issues raised by positive or even negative demonstration of the hypotheses of this proposal have direct bearing on modelling and controlling soot formation and its destruction in nearly every combustion process producing soot.

Source record↗
DOE OSTI2024

Evaluation of the Performance and Exhaust Emissions of a 4 Cylinder CI Engine Operating With Dimethyl Ether (DME) and Propane Blends

In response to stringent emissions regulations and the need for higher efficiency engines, the utilization of DME and propane fuel blends in compression ignition (CI) engines has gained interest in the automotive industry. In this study, a range of DME-propane blends are explored in a CI combustion strategy at high injection pressures. A GT-Power model of a 2.2 L Hyundai CI engine was developed to facilitate evaluation of the impacts of variations of DME and propane blends at a light and medium engine speed-torque-load operating condition; specifically at 1500 rpm, 50 Nm and 2.84 bar brake mean effective pressure (BMEP); and 2000 rpm, 150 Nm, 8.53 bar BMEP speed-torque-load combination. Here, the GT-Power model was validated using Computational Fluid Dynamics (CFD) simulations. The results indicate that high diesel-like efficiencies can be achieved with a 100% DME mass substitution and up to 50% propane-DME blends could be implemented without a significant penalty on engine performance indicators. Significant brake specific nitrogen oxides (BSNOx) reductions were also observed along with reductions in carbon dioxide (CO2) and soot when leveraging these fuel blends.

computational fluid dynamics↗
DOE OSTI2023

Experimental and numerical investigation of ester droplet combustion: Application to butyl acetate

This paper presents an experimental and numerical study of the combustion of isolated n–butyl acetate droplets in the standard atmosphere. Numerical simulations are reported using a model that incorporates unsteady gas and liquid transport, variable properties, and radiation. Three skeletal mechanisms of n-butyl acetate, derived from a large detailed mechanism comprised of 819 species and 52,698 reactions, were used in the numerical simulations to evaluate the influence of the kinetic mechanism on burning. The reduced mechanisms comprised 212 species and 5413 reactions, 157 species and 3089 reactions, and 105 species and 1035 reactions. The numerical model did not include soot formation, though qualitatively mild sooting was noted only for droplets larger than 0.7 mm. The numerical predictions were in good agreement with experimental measurements of droplet and flame diameters. Flame extinction was numerically predicted which was attributed to a decrease of the characteristic diffusion time relative to the chemical time as droplet burned. Effects of initial droplet diameter on the evolution of maximum gas temperature (T max ) and peak mole fractions of CO 2 and CO are also examined numerically.

09 BIOMASS FUELS↗
DOE OSTI2020

Dual frequency comb spectroscopy of solid fuel pyrolysis and combustion: Quantifying the influence of moisture content in Douglas fir

As the fire research community develops multi-scale models to predict the spread of wildland fires, there is a need for well-controlled, small-scale experiments which provide benchmark data and fundamental understanding of the effects of key parameters on the combustion of wildland fuels. Here, we implement a unique suite of non-intrusive, quantitative diagnostics that simultaneously measure mass loss, surface temperature, in situ gas temperature and water vapor concentration, including the first implementation of dual frequency comb spectroscopy for the study of solid fuels. As a demonstration, we examine the effect of fuel moisture content on the burning of Douglas fir wood samples that are ignited under constant radiative heat flux from a cone calorimeter to provide benchmark data for multi-scale models. Peak flame temperatures 3 mm above the sample surface measured with the dual frequency comb laser spectrometer are in excess of 1200 K. The flame temperature decreases by over 150 K as fuel moisture content increases from 0.7% to 40%. This work demonstrates a platform for simultaneous, quantitative measurements of well-controlled small-scale experiments which provide benchmark data for the development of advanced modeling and simulations capable of capturing the complex physics present in wildland fire systems.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1978

Combustion of hydrogen in a two-dimensional duct with step fuel injectors

An investigation of the combustion of hydrogen perpendicularly injected from step fuel injectors into a Mach 2.72, 2100 K vitiated test gas was conducted. The model simulated the flow between the center and side struts of an integrated scramjet module at Mach 7 flight and an altitude of 29 km. Parametric variation included equivalence ratio, fuel dynamic pressure ratio, and area distribution of the model. The overall area ratio of the model was held constant at 2.87. The data analysis indicated that no measurable improvement in mixing or combustion efficiency was obtained by varying the fuel dynamic pressure ratio from 0.79 to 2.45. Computations indicated approximately 80 percent of the fuel was mixed so that it could react; however, only approximately 50 percent of the mixed fuel actually reacted in two test configurations, and 74 percent in later tests where less area expansion of the flow occurred.

Eggers, J. M.↗
DOE OSTI2022

Exploring New Ways to Classify Industries for Energy Analysis and Modeling

As the US moves closer to embracing a net zero greenhouse gas emissions position, combustion processes outside the power sector are becoming urgent concerns. Industry is an important end user of energy and relies on fossil fuels used directly for process heating and as feedstocks for a diverse range of applications. Fuel and energy use by industry is heterogeneous, meaning that even a single product group can vary broadly in its production routes and associated energy usage. In the US, the North American Industry Classification System (NAICS) serves as the basis for data collection and reporting. In turn, data based on NAICS is the foundation of most US energy modeling. Thus, the effectiveness of NAICS at representing energy use is a limiting condition for plans to improve energy efficiency and alternatives to fossil fuels in industry. Facility-level data to build more detail into heterogeneous sectors is scarce. This work explores alternative classification schemes for industry based on energy use characteristics, and provides a validation of an approach to make facility-level energy use estimates based on publicly available data from the greenhouse gas reporting program. First, several approaches to industrial taxonomies and their usefulness for industrial energy modeling are summarized. Data from Industrial Assessment Centers is analyzed using unsupervised machine learning techniques to detect clusters. Cladistics, an approach from biology, is adapted to energy and process characteristics of industries. A cladogram is presented for evolutionary directions in the iron and steel sector. Cladograms are a promising tool for constructing scenarios and summarizing directions of sectoral innovation. Finally, validation is performed for facility-level energy estimates from the US EPA Greenhouse Gas Reporting Program. This validation assists in making this data source available for use in energy modeling. Together, this work explores alternative approaches for categorizing industries in a way that aids understanding energy use, and presenting pathways for the future.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2021

An experimental and detailed kinetic modeling study of the pyrolysis and oxidation of allene and propyne over a wide range of conditions

Allene and propyne are important intermediates in the pyrolysis and oxidation of higher hydrocarbon fuels, and they are also a major source of propargyl radical formation, which can recombine into different C 6 H 6 isomers and finally produce soot. In a prior work (Panigrahy et al., “A comprehensive experimental and improved kinetic modeling study on the pyrolysis and oxidation of propyne”, Proc. Combust. Inst 38 (2021)), the pyrolysis, ignition , and laminar flame speed of propyne were investigated. To understand the kinetic features of initial fuel breakdown and oxidation of the two C 3 H 4 isomers, new measurements for allene pyrolysis and oxidation are conducted in the present paper at the same operating conditions as those studied previously for propyne. Ignition delay times of allene are measured using a high-pressure shock tube and a heated twin-opposed piston rapid compression machine in the temperature range 690– 1450 K at equivalence ratios of 0.5, 1.0 and 2.0 in ‘air’, and at pressures of 10 and 30 bar. Pyrolysis species measurements of allene and propyne are also performed using a gas chromatography integrated singlepulse shock tube in the temperature range 1000–1700 K at pressure of 2 and 5 bar. Furthermore, laminar flame speeds of allene are measured at elevated gas temperatures of 373 K at pressures of 1 and 2 bar for a wide range of equivalence ratios from 0.6 to 1.5. A newly updated kinetic mechanism developed for this study is the first model that can well reproduce all of the experimental results for both allene and propyne. It is observed that in the pyrolysis process, allene dissociates faster than propyne. Both isomers exhibit similar ignition delay times at high temperatures (>1000 K), while, at intermediate temperatures (770–1000 K) propyne is the faster to ignite, and at lower temperatures (< 770 K) allene becomes more reactive. Furthermore, laminar flame speeds for propyne are found to be slightly faster than those for allene under the conditions studied in this work

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

Predicting large-scale pool fire dynamics using an unsteady flamelet- and large-eddy simulation-based model suite

A low-Mach, unstructured, large-eddy-simulation-based, unsteady flamelet approach with a generalized heat loss combustion methodology (including soot generation and consumption mechanisms) is deployed to support a large-scale, quiescent, 5-m JP-8 pool fire validation study. The quiescent pool fire validation study deploys solution sensitivity procedures, i.e., the effect of mesh and time step refinement on capturing key fire dynamics such as fingering and puffing, as mesh resolutions approach O(1) cm. A novel design-order, discrete-ordinate-method discretization methodology is established by use of an analytical thermal/participating media radiation solution on both low-order hexahedral and tetrahedral mesh topologies in addition to quadratic hexahedral elements. Here, the coupling between heat losses and the flamelet thermochemical state is achieved by augmenting the unsteady flamelet equation set with a heat loss source term. Soot and radiation source terms are determined using flamelet approaches for the full range of heat losses experienced in fire applications including radiative extinction. The proposed modeling and simulation paradigm are validated using pool surface radiative heat flux, maximum centerline temperature location, and puffing frequency data, all of which are predicted within 10% accuracy. Simulations demonstrate that under-resolved meshes predict an overly conservative radiative heat flux magnitude with improved comparisons as compared to a previously deployed hybrid Reynolds-averaged Navier–Stokes/eddy dissipation concept-based methodology.

42 ENGINEERING↗
NASA NTRS1995

Unsteady numerical simulations of the stability and dynamics of flames

In this report we describe the research performed at the Naval Research Laboratory in support of the NASA Microgravity Science and Applications Program over the past three years (from Feb. 1992) with emphasis on the work performed since the last microgravity combustion workshop. The primary objective of our research is to develop an understanding of the differences in the structure, stability, dynamics and extinction of flames in earth gravity and in microgravity environments. Numerical simulations, in which the various physical and chemical processes can be independently controlled, can significantly advance our understanding of these differences. Therefore, our approach is to use detailed time-dependent, multi-dimensional, multispecies numerical models to perform carefully designed computational experiments. The basic issues we have addressed, a general description of the numerical approach, and a summary of the results are described in this report. More detailed discussions are available in the papers published which are referenced herein. Some of the basic issues we have addressed recently are (1) the relative importance of wall losses and gravity on the extinguishment of downward-propagating flames; (2) the role of hydrodynamic instabilities in the formation of cellular flames; (3) effects of gravity on burner-stabilized flames, and (4) effects of radiative losses and chemical-kinetics on flames near flammability limits. We have also expanded our efforts to include hydrocarbon flames in addition to hydrogen flames and to perform simulations in support of other on-going efforts in the microgravity combustion sciences program. Modeling hydrocarbon flames typically involves a larger number of species and a much larger number of reactions when compared to hydrogen. In addition, more complex radiation models may also be needed. In order to efficiently compute such complex flames recent developments in parallel computing have been utilized to develop a state-of-the-art parallel flame code. This is discussed below in some detail after a brief discussion of the numerical models.

Kailasanath, K.↗
DOE OSTI2022

Large-eddy simulation of non-vaporizing sprays using the spectral-element method

Predictive simulations of high-pressure sprays require accurate representation of the turbulent gaseous flow field generated by liquid jet. Typically, the accuracy that can be obtained with low-order numerical methods (e.g. finite volume, finite element) is limited by stability issues in fine grids and the order of convergence of the method. In this work, we resolve the turbulent flow field in an Eulerian manner using the high-order spectral element method, coupled with a Lagrangian parcels approach to model the atomizing liquid jet. Large eddy simulations of single-hole sprays under non-evaporative conditions were conducted and compared against experimental data from Margot et al. (2008) and Spray A data from the Engine Combustion Network. The sensitivity of liquid penetration and droplet sizes to different breakup model parameters was studied. The effect of different numerical parameters, such as polynomial order of the solution (grid resolution), on liquid penetration was also analyzed. The method achieved grid-independent results using p-refinement, achieving finer resolution (by a factor of x 1.7 - x 3.5) in the gas-phase solution than in state-of-the-art simulations using the finite-volume method. Here the results showed good agreement with experimental data, demonstrating the ability of the current method to accurately capture liquid penetration and the shape of the spray.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS2002

Robust Low Cost Liquid Rocket Combustion Chamber by Advanced Vacuum Plasma Process

Next-generation, regeneratively cooled rocket engines require materials that can meet high temperatures while resisting the corrosive oxidation-reduction reaction of combustion known as blanching, the main cause of engine failure. A project was initiated at NASA-Marshal Space Flight Center (MSFC) to combine three existing technologies to build and demonstrate an advanced liquid rocket engine combustion chamber that would provide a 100 mission life. Technology developed in microgravity research to build cartridges for space furnaces was utilized to vacuum plasma spray (VPS) a functional gradient coating on the hot wall of the combustion liner as one continuous operation, eliminating any bondline between the coating and the liner. The coating was NiCrAlY, developed previously as durable protective coatings on space shuttle high pressure fuel turbopump (HPFTP) turbine blades. A thermal model showed that 0.03 in. NiCrAlY applied to the hot wall of the combustion liner would reduce the hot wall temperature 200 F, a 20% reduction, for longer life. Cu-8Cr-4Nb alloy, which was developed by NASA-Glenn Research Center (GRC), and which possesses excellent high temperature strength, creep resistance, and low cycle fatigue behavior combined with exceptional thermal stability, was utilized as the liner material in place of NARloy-Z. The Cu-8Cr-4Nb material exhibits better mechanical properties at 650 C (1200 F) than NARloy-Z does at 538 C (1000 F). VPS formed Cu-8Cr-4Nb combustion chamber liners with a protective NiCrAlY functional gradient coating have been hot fire tested, successfully demonstrating a durable coating for the first time. Hot fire tests along with tensile and low cycle fatigue properties of the VPS formed combustion chamber liners and witness panel specimens are discussed.

Holmes, Richard↗
NASA NTRS2014

Investigating the Sensitivity of Surface-Level Nitrate Seasonality in Antarctica to Primary Sources Using a Global Model

Determining the sources of total nitrate (TNIT NO-3 + HNO3) reaching Antarctica is a long-standing challenge. Here we analyze the monthly sensitivity of surface-level TNIT in Antarctica to primary sources using a global 3-D chemical transport model, GEOS-Chem, and its adjoint. Modeled seasonal variation of TNIT concentrations shows good agreement with several measurement studies, given that the lack of post-depositional processing in the model leads to an expected underestimate of maximum values in November through January. Remote NOx sources have the greatest impact May-July, during when the model background concentrations are sensitive to NOx emissions from fossil fuel combustion, soil, and lightning originating from 25S to 65S. In this season, NOx is transported to Antarctica as TNIT, which is formed above continental source regions at an altitude of 5-11 km. In other seasons, more NOx is transported as a reservoir species (e.g., peroxyacetyl nitrate, PAN) through the free troposphere, transforming into TNIT within a cone of influence that extends to 35S and above 4 km altitude. Photolysis of PAN over Antarctica is the main driver of modeled NOx seasonality. Stratospheric production and loss of tracers are relatively unimportant in monthly sensitivities in GEOS-Chem, driving only a few percent of surface level variability of TNIT. A small peak concentration in August is captured by the model, although some measured values in August fall outside the range of simulated concentrations. Modifications to the model to represent sedimentation of polar stratospheric clouds (PSCs) lead to increased surface level August TNIT concentrations. However, this simple representation does not explicitly account for PSC particle deposition or disappearance of the tropopause in the middle of winter, and thus the influence of stratospheric nitrate sources estimated in this study is likely a lower bound.

stratosphere↗
DOE OSTI2025

Experimental and modeling study of the autoignition behavior of a saturated heterocycle: Pyrrolidine

Experiments are conducted in both rapid compression machine (RCM) and shock tube (ST) to better quantify autoignition behavior (e.g., ignition delay, heat release) and understand heteroatomic effects in heterocyclic compounds, which are important reference components for the combustion of biomass-derived liquid fuels. These tests focus on the nitrogen-containing, five-membered saturated ring, pyrrolidine, at diluted conditions covering pressures of 20 and 50 bar, temperatures of 720–1450 K and a range of stoichiometries (ϕ = 0.5–2). A chemical kinetic model is developed and coupled to an existing combustion kinetics framework describing key nitrogen containing intermediates (e.g. pyrrole, ammonia and NOx). H-abstraction reactions by OH, H, CH 3 and HO 2 , are determined using ab-initio transition state theory methods, while analogies to cyclopentane are adopted for many other reactions, such as ring-opening. Here, the autoignition measurements reveal the lack of negative temperature coefficient (NTC) behavior and low-temperature chemistry for pyrrolidine, as opposed to its saturated hydrocarbon analogue, cyclopentane. Interestingly, at the lowest temperatures (T < 750 K), the reactivity of cyclopentane is greater than pyrrolidine, while at higher temperatures, pyrrolidine becomes more reactive. Agreement between the experimental measurements and the model is good, and it is found that H-abstraction reactions by HO 2 and ensuing chemistry play key roles in controlling the reactivity of this cyclic amine. Most of the fluxes, i.e., >70 %, are predicted to move through 1- or 2-pyrroline (C 4 H 7 N) and then the cyclic C 4 H 6 N radical, at both lower and higher temperatures, to form either CH 2 CHCHCHNH via ring-opening or pyrrole via β-scission. It appears that the ring opens more easily at lower temperature whereas the C–H β-scission dominates at higher temperature and lower pressure, such that the reaction of the fuel radical intermediate carrying an unpaired electron on the nitrogen atom with HO 2 is the next most notable in promoting oxidation. When comparing pyrrolidine and cyclopentane, which exhibits distinct pathways in different temperature regimes, the pyrrolidine pathways and sensitivity analysis align more closely to the high temperature case of cyclopentane where the important role of HO 2 radicals is seen to provide chain branching through HO 2 reaction with the fuel, accompanied by H 2 O 2 formation and decomposition to OH. The formation of 5-membered diene rings and ring opening reactions are also found to be highly relevant. Of particular note, it is found that there is little influence of small molecule nitrogen-chemistry, e.g., NH 2 , HCN, NO/NO 2 on the reactivity of the pyrrolidine mixtures investigated here where no recirculated combustion gases are included.

Autoignition↗
DOE OSTI2021

A two-equation soot-in-flamelet modeling approach applied under Spray A conditions

Soot production (including formation and oxidation) is studied in the transient, high-pressure and turbulent n-dodecane Spray A flames from the Engine Combustion Network (ECN) using computational fluid dynamics (CFD) simulations. A two-equation soot-in-flamelet modeling approach is applied within the framework of the Unsteady Flamelet Progress Variable (UFPV) model and results are validated against experimental data. Equations for soot mass fraction and soot number density derived in the mixture fraction space are solved in the context of detailed flamelet calculations. Source terms for the different steps in the soot chemistry are tabulated and incorporated in the flamelet manifold. For the reference condition, the modeling approach based on the tabulated flamelet manifold reduces the computational cost of a CFD calculation by approximately 40 times compared to a non-tabulated well-mixed (WM) modeling approach. The soot-in-flamelet approach is then extended to study the effect of ambient oxygen concentration, ambient mixture composition and ambient temperature on soot production. Results show that the modeling approach is able to capture the experimental trends for the soot volume fraction (SVF) with good quantitative agreement, especially in the soot ramp-up region.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗