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Kukkadapu, Goutham

Publications and source records attributed to Kukkadapu, Goutham.

At least 37 records · Page 2
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Formation of PAHs, phenol, benzofuran, and dibenzofuran in a flow reactor from the oxidation of ethylene, toluene, and n-decane

The necessity to reveal the formation mechanism of not only polycyclic aromatic hydrocarbons (PAHs) but also oxygenated PAHs (OPAHs) during combustion is increasing. Although many studies on PAHs have been conducted, fundamental studies investigating OPAH formation are still limited. Phenol, benzofuran, and dibenzofuran were selected as OPAHs in this study. We experimentally investigated fuel-rich oxidation in a flow reactor at atmospheric pressure, mean gas temperatures from 1050 to 1350 K, residence times from 0.2 to 1.5 s, and equivalence ratios from 3.0 to 12.0. Ethylene, toluene, and n-decane were used as fuels. Three kinds of OPAHs as well as 23 kinds of PAHs including monocyclic structures were quantitatively measured through a direct sampling using gas chromatography mass spectrometry. The results showed that concentrations of PAHs and OPAHs were strongly affected by the fuel type, with increasing concentrations in the following order: ethylene < n-decane < toluene. A chemical kinetic model for OPAH formation was developed based on a recent PAH growth model. The model showed that the predicted concentrations of OPAHs and PAHs were in reasonable agreement with the measured data in this study. Some modifications were made to the previous model based on recent literature studies and on the comparison of the simulated and measured results. The effect of the fuel type on the formation of PAHs and OPAHs was investigated through kinetic analysis using the model to discuss their reaction pathways.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2022

Numerical analysis of soot emissions from gasoline-ethanol and gasoline-butanol blends under gasoline compression ignition conditions

In the present work, computational fluid dynamics (CFD) simulations of a single-cylinder gasoline compression ignition (GCI) engine were performed to investigate the impact of blending two biofuels, ethanol and n-butanol, with gasoline on the trade-off between combustion phasing and soot emissions under low load conditions. Here, in order to represent market gasoline (RD5-87), a four-component toluene primary reference fuel (TPRF) + ethanol (ETPRF) surrogate (with 20% ethanol by mole; E20) was formulated using a neural network based octane predictor such that the surrogate had the same ethanol content, Research Octane Number (RON) and Octane Sensitivity (S). In addition, a novel skeletal kinetic mechanism for ETPRF and TPRF + n-butanol (BTPRF) blends, incorporating polycyclic aromatic hydrocarbon (PAH) chemistry, was developed. A three-dimensional (3D) engine CFD formulation employing the skeletal mechanism, adaptive mesh refinement (AMR), finite-rate chemistry approach, and hybrid method of moments (HMOM) was adopted to capture the in-cylinder combustion phenomena and soot emissions. The engine CFD model was validated against RD5-87 experimental data for a broad range of start-of-injection (SOI) timings (-21/-27/-36/-45 crank angle degrees (CAD) after top-dead center (aTDC)), with respect to in-cylinder pressure, heat release rate, combustion phasing, and soot emissions. The closed-cycle simulation results were analyzed to elucidate the non-monotonic trend of soot emissions versus SOI timing: SOI-36 > SOI-45 > SOI-21 > SOI-27. Thereafter, the validated CFD model was employed to simulate the combustion of a gasoline-ethanol blend with 45% (by mole) ethanol (E45) and a gasoline-butanol blend with 45% (by mole) n-butanol (B45) under the same operating conditions to study the effects of fuel composition and SOI timing on combustion phasing and soot emissions. The sooting propensity followed the trend: B45 > E20 > E45 at all SOI timings. Overall, it was observed that the autoignition propensity was primarily related to fuel chemistry. On the other hand, sooting propensity showed strong coupling with both fuel chemistry and physical properties, with greater impact of fuel physical properties at advanced SOI timings.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2021

Investigating the Effects of Chemical Mechanism on Soot Formation Under High-Pressure Fuel Pyrolysis

We performed Computational Fluid Dynamics (CFD) simulations using a Reynolds-Averaged Navier-Stokes (RANS) turbulence model of high-pressure spray pyrolysis with a detailed chemical kinetic mechanism encompassing pyrolysis of n-dodecane and formation of polycyclic aromatic hydrocarbons. We compare the results using the detailed mechanism and those found using several different reduced chemical mechanisms to experiments carried out in an optically accessible, high-pressure, constant-volume combustion chamber. Three different soot models implemented in the CONVERGE CFD software are used: an empirical soot model, a method of moments, and a discrete sectional method. There is a large variation in the prediction of the soot between different combinations of chemical mechanisms and soot model. Furthermore, the amount of soot produced from all models is substantially less than experimental measurements. All of this indicates that there is still substantial work that needs to be done to arrive at simulations that can be relied on to accurately predict soot formation.

02 PETROLEUM↗
DOE OSTI2021

Shock tube investigation of high-temperature, extremely-rich oxidation of several co-optima biofuels for spark-ignition engines

To reduce the reliance on fossil fuels in the transportation sector and increase combustion efficiency, the Co-Optima initiative from US Department of Energy identified the top 10 biofuels for downsized, boosted, spark-ignition engines. Most of these biofuels have detailed reaction mechanisms available in literature developed based on studies at temperatures lower than 1700 K and an equivalence ratio of less than five. As such, the performance of these detailed mechanisms at high temperature and extremely rich conditions are unknown. It is important to validate kinetic mechanisms at these conditions because they are conducive to soot formation. Prediction of soot by chemical kinetic models relies on the prediction of underlying benchmark species like carbon monoxide and ethylene. In this work, we conduct high temperature (1700–2050 K) and high equivalence ratio(Φ=8.6) oxidation of these biofuels, namely 2,4,4-trimethyl-1-pentene (α-diisobutylene), ethanol, cyclopentanone, methyl acetate, and 2-methylfuran, blended in ethylene behind reflected shock waves at 4–4.7 atm pressure. Carbon monoxide and ethylene time histories are measured simultaneously using a continuous feedback quantum cascade laser near 4.9 µm and a tunable CO 2 gas laser at 10.532 nm, respectively. Results show that ethanol blend forms more carbon monoxide than other biofuels and consumes ethylene faster than the biofuel blends in the temperature range considered. Overall, the performance of different mechanisms in literature are evaluated against the experimental results. The novel reaction mechanism ‘the Co-Optima model’, which includes the sub mechanisms for all the biofuels in this study, was found to be the best mechanism for the experimental conditions studied.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Measurements of Intermediate Species in Fuel-Rich Oxidation of Ethylene, Toluene, and n -Decane

Polycyclic aromatic hydrocarbons (PAHs) are important precursors to the formation of soot and are also pollutant emissions from combustion devices, including internal combustion engines. To understand the formation of PAHs, the low-molecular-weight hydrocarbon chemistry leading to their formation needs to be understood. Toward this goal, fuel-rich oxidation of three different hydrocarbons, i.e., ethylene, toluene, and n-decane, has been investigated in an atmospheric pressure flow reactor at varying temperatures (1000–1350 K), equivalence ratios (φ = 3.0–12.0), and residence times of 0.25–1.5 s. The major C 1 to C 7 intermediates, such as methane, acetylene, ethylene, allene, propyne, propylene, vinylacetylene, 1,3-butadiene, cyclopentadiene, benzene, and toluene, were quantified using a gas chromatograph equipped with a flame ionization detector. The experimental tendency of intermediate species formation, e.g., the dependence of temperature, equivalence ratio, and residence time, was similar in ethylene oxidation and n-decane oxidation. The concentrations of intermediate species up to C 4 were higher in ethylene/n-decane oxidation than toluene oxidation, while a nearly equal or larger amount of C5–C7 species was produced in toluene oxidation. The experimental data were compared with modeling results using a detailed chemical kinetic mechanism. The calculated data using the kinetic model were in agreement with the experimental results. Additionally, a comprehensive kinetic analysis on the reaction pathways of each species was conducted to assess the differences in the oxidation chemistry with the change in the structure of hydrocarbons. In particular, in-depth analysis of benzene formation was performed, elucidating that two benzene formation pathways were important in ethylene and n-decane oxidation: (1) H elimination of the 2,4-cyclohexadienyl radical produced from the isomerization of the 2,4-cyclopentadienylmethyl radical, and (2) dehydrogenation of cyclohexadiene produced from reactions of vinyl radical with 1,3-butadiene. In toluene oxidation, it was found that benzene was primarily produced from toluene through the replacement of the methyl group with hydrogen.

30 DIRECT ENERGY CONVERSION↗
DOE OSTI2021

Experimental and Kinetic Modeling Study of 3-Methyl-2-butenol (Prenol) Oxidation

Longer chain alcohols with 4–5 carbon atoms are attractive alternative fuels as they can be derived from biological sources and since their combustion leads to lower exhaust gas levels of NO x and soot compared to commercial fossil fuels. The auto-ignition behavior of fuels that contain both a hydroxyl group and a C=C double bond in their molecular structure is not well established in the literature. Understanding the influence of these functional groups on the ignition behavior of fuels is critical in the development of tailor-made fuels for advanced combustion engines. In this study, ignition delay times of an unsaturated alcohol, 3-methyl-2-butenol (prenol), are measured using a high-pressure shock tube and a rapid compression machine at pressures of 15 and 30 bar at equivalence ratios of 0.5, 1.0, and 2.0 in “air” in the temperature range 600–1400 K. Furthermore, a detailed kinetic model is developed and validated using the new experimental data in this study. In addition, speciation data in a jet-stirred reactor, ignition delay times, and laminar burning velocities available in the literature were also used to validate the new kinetic model. Fuel flux and sensitivity analyses are performed using this new model to determine the important fuel consumption pathways and critical reactions that affect the reactivity of prenol.

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

Oxidation of an iso-paraffinic alcohol-to-jet fuel and n-heptane mixture: an experimental and modelling study

Oxidation of ATJ/n-heptane blends was studied over a wide range of test conditions, using single pulse shock tubes. Test conditions were designed to study the effect of pressure (4 and 50 bar), and fuel loading (~100-1400 ppm) on the oxidation of the blends across a wide range of temperatures (800-1300 K). These effects were observed by measuring concentrations of intermediate species formed using in-line Gas Chromatography (GC) and GCxGC TOF-MS. Results showed that increasing the initial fuel load does not have a significant impact on the results. However, increasing the pressure shifts the mixture reactivity to a lower temperature by about 150 K and causes the fuel to be oxidized instead of decomposing pyrolytically as at lower pressures. Additional experiments for pure ATJ and pure n-heptane were performed at conditions matching the ATJ/n-heptane 50 bar experiments to analyze the differences between the pure and mixed fuels. Speciation measurements were compared against predictions from a detailed kinetic model. The ability of the kinetic model to capture the effects of varying experimental test conditions on the evolution of intermediate species is discussed and kinetic analyses have been conducted to identify the important reaction pathways.

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

Numerical Analysis of Fuel Effects on Advanced Compression Ignition Using a Cooperative Fuel Research Engine Computational Fluid Dynamics Model

Growing environmental concerns and demand for a better fuel economy are driving forces that motivate the research for more advanced engines. Multi-mode combustion strategies have gained attention for their potential to provide high thermal efficiency and low emissions for light-duty applications. These strategies target optimizing the engine performance by correlating different combustion modes to load operating conditions. The extension from boosted spark ignition (SI) mode at high loads to advanced compression ignition (ACI) mode at low loads can be achieved by increasing the compression ratio and utilizing intake air heating. Further, in order to enable an accurate control of intake charge condition for ACI mode and rapid mode-switches, it is essential to gain fundamental insights into the autoignition process. Within the scope of ACI, homogeneous charge compression ignition (HCCI) mode is of significant interest. It is known for its potential benefits, operation at low fuel consumption, low NOx, and particulate matter (PM) emissions. In the present work, a virtual Cooperative Fuel Research (CFR) engine model is used to analyze fuel effects on ACI combustion. In particular, the effect of fuel octane sensitivity (S) (at constant Research Octane Number (RON)) on autoignition propensity is assessed under beyond-RON (BRON) and beyond-MON (BMON) ACI conditions. The three-dimensional CFR engine computational fluid dynamics (CFD) model employs a finite-rate chemistry approach with a multi-zone binning strategy to capture autoignition. Two binary blends with Research Octane Number (RON) of 90 are chosen for this study: primary reference fuel (PRF) with S = 0 and toluene–heptane (TH) blend with S = 10.8, representing paraffinic and aromatic gasoline surrogates. Reduced mechanisms for these blends are generated from a detailed gasoline surrogate kinetic mechanism. Simulation results with the reduced mechanisms are validated against experimental data from an in-house CFR engine, with respect to in-cylinder pressure, heat release rate, and combustion phasing. Thereafter, the sensitivity of combustion behavior to ACI operating condition (BRON versus BMON), air-fuel ratio (λ = 2 and 3), and engine speed (600 and 900 rpm) is analyzed for both fuels. It is shown that the sensitivity of a fuel’s autoignition characteristics to λ and engine speed significantly differs at BRON and BMON conditions. Moreover, this sensitivity is found to vary among fuels, despite the same RON. It is also observed that the presence of low-temperature heat release (LTHR) under BRON condition leads to more sequential autoignition and longer combustion duration than BMON condition. Finally, the study indicates that the octane index (OI) fails to capture the trend in the variation of autoignition propensity with S under the BMON condition.

33 ADVANCED PROPULSION SYSTEMS↗
DOE OSTI2021

Autoignition study of iso -cetane/tetralin blends at low temperature

iso-Cetane and tetralin are the two fuel components commonly considered in literature diesel surrogates, and are hydrocarbon classes representative of iso-alkanes and naphthoaromatics, respectively. Since both surrogate components are involved in the key reactions controlling the autoignition reactivity of diesel surrogates, autoignition studies of iso-cetane, tetralin, and their blending behavior at low temperatures can be helpful in developing/refining chemical kinetic models of diesel surrogates, in order to better predict diesel ignition response under low temperature combustion conditions. In this investigation, autoignition experiments of iso-cetane, tetralin, and their binary mixtures at varying blending ratios have been conducted in a rapid compression machine (RCM) in the temperature/pressure range of 630–930 K and 10–20 bar. For the neat fuel components, the newly-acquired RCM data have been compared with the literature experimental results at some overlapping conditions. In addition, a chemical kinetic model describing the oxidation of iso-cetane and tetralin compiled/updated from the diesel surrogate model developed by Lawrence Livermore National Laboratory is used to simulate the experimental datasets. It is shown that this model exhibits good agreement with the experimental results of tetralin and also predicts the total ignition delay times of iso-cetane at lower temperatures reasonably well. However, the current model fails to fully capture the increase of total ignition delay time with increasing amount of tetralin in the binary blends observed in the present RCM experiments. Therefore, chemical kinetic analyses of the current model are conducted to help identify possible reasons leading to the discrepancies between simulations and experiments. Furthermore, the chemical kinetic interactions between iso-cetane and tetralin are explored by including additional cross-reactions among iso-cetane, tetralin, and their fuel fragments in the current model to assess their effects on model predictions. As a result, based on the chemical kinetic analysis results, future direction for model refinements is discussed.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗
DOE OSTI2021

Autoignition and preliminary heat release of gasoline surrogates and their blends with ethanol at engine-relevant conditions: Experiments and comprehensive kinetic modeling

This work utilizes a rapid compression machine (RCM) to experimentally quantify autoignition and preliminary heat release characteristics for blends of 0 to 30% ethanol by volume into two surrogates (FGF-LLNL and FGF-KAUST) that represent a full boiling range gasoline (FACE-F). Experimental conditions cover pressures from 15 to 100 bar, temperatures from 700 to 1000 K, and diluted/stoichiometric and undiluted/lean fuel loading conditions representative of boosted spark-ignition and advanced compression ignition engines, respectively. Direct comparison is made with previously reported results for FACE-F/E0–E30 blends. Here, a detailed gasoline surrogate chemistry model is also proposed, and chemical kinetic modeling is undertaken using the proposed model to generate chemical insights into the compositional effects and ethanol blending effects.

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

Probing the Chemical Kinetics of Minimalist Functional Group Gasoline Surrogates

We report surrogate mixtures are routinely used for understanding gasoline fuel combustion in engine simulations. The general trend in surrogate formulation has been to increase the number of fuel components in a mixture to better emulate real fuel properties. Recently, a new surrogate design strategy based on functional group analysis of real gasolines was proposed using a minimal number of species [minimalist functional group (MFG)-approach]. MFG surrogates (having just one or two components) could experimentally capture the ignition delay time (IDT), threshold sooting index, and smoke point of different gasoline fuels with hundreds of components. However, other combustion characteristics were not explored, and kinetic modeling of MFG surrogates was not reported. These aspects are addressed in this paper, where the combustion behavior of MFG surrogates for various gasolines was assessed by simulating IDT, jet-stirred reactor oxidation, and premixed laminar flame speeds using chemical kinetic modeling. MFG simulations were compared with experimental data of the real gasolines as well as with the more complex multicomponent (five to nine species) surrogates. This study reveals that binary MFG surrogate mixtures are capable of accurately simulating the combustion behavior of more complex gasoline fuels with hundreds of components.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗