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At least 37 records · Page 2

A separations and purification process for improving yields and meeting fuel contaminant specifications for high-octane gasoline produced from dimethyl-ether over a Cu/BEA catalyst

In this work, we have been developing a three-step conversion of biomass-derived syngas to methanol to dimethyl-ether (DME) to non-aromatic hydrocarbons for use as high-octane gasoline and sustainable aviation fuel. This process produces branched alkanes from DME using a Cu/BEA catalyst and is a promising alternative to other syngas conversion processes such as Fischer-Tropsch to linear alkanes and traditional ZSM-5 catalyzed methanol to aromatic gasoline. In this short article we describe some advances in our understanding related to separations and purification via the use of more detailed experimental speciation in an updated process model involving multiple phase equilibrium-based separation steps. Primary modeled reactor outlet constituents (and weight %) are: C3 and lighter hydrocarbon gases (11.1%), C4s (54.5%), H 2 (1.2%), CO 2 (2.9%), water (5.0%), unreacted DME (16.5%), methanol (2.3%), and C5+ hydrocarbons (6.4%). DME (the primary reactant) and H 2 recycle and reuse are important for the overall process efficiency, and the recycle of C4s is important to increase the C5+ yield via reactivation and homologation. Thus H 2 , C4s, and DME are targeted for recycle, while methanol and water need to be removed from the product to conform with fuel specifications. Model predictions from Aspen Plus using the NRTL-RK property method indicate a fuel composition with C5+ content of 97.1 wt%, with minor constituents: 2.4 wt% C4s, 0.3 wt% methanol, 0.1 wt% DME, 0.03 wt% water, and 0.01 wt% C3s. These ranges of minor components conform with fuel quality requirements, and the modeled product is amenable for unconstrained blending to boost gasoline octane ratings.

09 BIOMASS FUELS↗

Fuel-air mixing in motored CFR engine at research octane number (RON) relevant condition

This paper presents a three-dimensional (3-D) computational fluid dynamics (CFD) study of a motored cooperative fuel research (CFR) engine at research octane number (RON) relevant condition. The boundary conditions for 3-D simulations were generated with a one-dimensional GT-Power model. For the first time in literature, a carburetor was added to a virtual CFR engine model with 3-D CFD. Therefore, the proposed setup can simulate the fuel and thermal stratifications inside the engine cylinder with realistic detail. The transient simulations in this work were performed within the Reynolds-averaged Navier-Stokes (RANS) framework with a Realizable k-ε turbulence model. Major conclusions from the present work are: (1) The in-cylinder flow of the CFR engine is swirl-dominated due to the existence of the intake valve shroud. (2) There is a significant amount of liquid droplets entering the cylinder during the intake stroke. The maximum instantaneous amount of liquid for 50% PRF 87 (containing 87% iso-octane and 13% n-heptane (v/v)) and 50% ethanol mixture is indicated to be around 26% of total injected fuel mass. (3) The heat of vaporization (HoV) of the fuel is responsible for creating both temperature and charge stratification inside the cylinder.

33 ADVANCED PROPULSION SYSTEMS↗

Catalyst Development to Overcome Barriers for Commercialization of Synthetic High-Octane Hydrocarbons: Cooperative Research and Development (Final Report)

In recent years, researchers at the National Renewable Energy Laboratory (NREL) and the University of California Berkeley (UC Berkeley) have independently developed catalysts that convert methanol and dimethyl ether into alkylate-like hydrocarbons with a high-octane value, and both have developed intellectual property around these chemical transformations. Both UC Berkeley and NREL wish to see their technologies commercialized to address a number of domestic and international energy challenges. The technologies developed by NREL and UC Berkeley are complimentary but neither have moved beyond the laboratory scale due to remaining challenges with the catalyst activity and selectivity, and/or with the reaction engineering associated with maximizing the yield of the high-value product. NREL and UC Berkeley wish to collaboratively through a shared resources CRADA to solve issues related to the scale-up and process integration of their high-octane hydrocarbon technologies, thus enabling future licensing of the technology to an industry partner.

10 SYNTHETIC FUELS↗

Validation of Octane Hyperboosting Phenomenon in Prenol and Structurally Related Olefinic Alcohols

Hyperboosting is a recently discovered phenomenon in which the research octane number (RON) of a blend is higher than both the neat blendstock and the neat fuel it was blended into. RON is a measure of a fuel's resistance to knock, and knock is a cause of engine inefficiency. Blends which exhibit hyperboosting are blends in which an overall improvement in engine efficiency may be expected. The first discovery of hyperboosting came from blending experiments in which prenol was blended into several different base fuels. Here, ignition delay time (IDT) measurements taken using a commercially available constant volume combustion chamber called the Advanced Fuel Ignition Delay Analyzer (AFIDA) are presented. The data show that some prenol blends have longer IDTs (lower reactivity) than either neat prenol or the base fuel, providing further evidence of hyperboosting. Additionally, more blending data is presented in which the base fuel is varied, which allows for a better understanding of hyperboosting sensitivity to chemical classes. The data indicate that aromatics may inhibit, and branched alkanes may enhance the magnitude of hyperboosting observed. Enthalpy of vaporization estimates are also given for several molecules which are blended into a 4-component surrogate. These estimates are derived from Equation of State simulations and reveal that there is no observable correlation between hyperboosting and enthalpy of vaporization. Blending data for molecules which share structural similarities with prenol are also presented. Structure property relationships are suggested, in which the double bond motif of prenol seems to play an important role in hyperboosting. This may help to understand hyperboosting and its underlying mechanism. Lastly, blending curves of surrogate blends with prenol experienced hyperboosting under lean (Homogeneous Charged Compression Ignition-HCCI) operating conditions, which validates that hyperboosting is not an artifact of the octane test methods, but inherent to the properties of prenol.

ADVANCED PROPULSION SYSTEMS↗

Microbial production of high octane and high sensitivity olefinic ester biofuels

Abstract Background Advanced spark ignition engines require high performance fuels with improved resistance to autoignition. Biologically derived olefinic alcohols have arisen as promising blendstock candidates due to favorable octane numbers and synergistic blending characteristics. However, production and downstream separation of these alcohols are limited by their intrinsic toxicity and high aqueous solubility, respectively. Bioproduction of carboxylate esters of alcohols can improve partitioning and reduce toxicity, but in practice has been limited to saturated esters with characteristically low octane sensitivity. If olefinic esters retain the synergistic blending characteristics of their alcohol counterparts, they could improve the bioblendstock combustion performance while also retaining the production advantages of the ester moiety. Results Optimization of Escherichia coli isoprenoid pathways has led to high titers of isoprenol and prenol, which are not only excellent standalone biofuel and blend candidates, but also novel targets for esterification. Here, a selection of olefinic esters enhanced blendstock performance according to their degree of unsaturation and branching. E. coli strains harboring optimized mevalonate pathways, thioester pathways, and heterologous alcohol acyltransferases (ATF1, ATF2, and SAAT) were engineered for the bioproduction of four novel olefinic esters. Although prenyl and isoprenyl lactate titers were limited to 1.48 ± 0.41 mg/L and 5.57 ± 1.36 mg/L, strains engineered for prenyl and isoprenyl acetate attained titers of 176.3 ± 16.0 mg/L and 3.08 ± 0.27 g/L, respectively. Furthermore, prenyl acetate (20% bRON = 125.8) and isoprenyl acetate (20% bRON = 108.4) exhibited blend properties comparable to ethanol and significantly better than any saturated ester. By further scaling cultures to a 2-L bioreactor under fed-batch conditions, 15.0 ± 0.9 g/L isoprenyl acetate was achieved on minimal medium. Metabolic engineering of acetate pathway flux further improved titer to attain an unprecedented 28.0 ± 1.0 g/L isoprenyl acetate, accounting for 75.7% theoretical yield from glucose. Conclusion Our study demonstrated novel bioproduction of four isoprenoid oxygenates for fuel blending. Our optimized E. coli production strain generated an unprecedented titer of isoprenyl acetate and when paired with its favorable blend properties, may enable rapid scale-up of olefinic alcohol esters for use as a fuel blend additive or as a precursor for longer-chain biofuels and biochemicals.

09 BIOMASS FUELS↗

Testing of high-octane fuels in the single-cylinder airplane engine

One of the most important properties of aviation fuels for spark-ignition engines is their knock rating. The CFR engine tests of fuels of 87 octane and above does not always correspond entirely to the actual behavior of these fuels in the airplane engine. A method is therefore developed which, in contrast to the octane number determination, permits a testing of the fuel under various temperatures and fuel mixture conditions. The following reference fuels were employed: 1) Primary fuels; isooctane and n-heptane; 2) Secondary fuels; pure benzene and synthetic benzine.

Seeber, Fritz↗

Process Intensification for Direct Conversion of Biomass-Based Syngas to High Octane Gasoline

The conversion of lignocellulosic-derived carbon sources via the creation of a CO2 rich syngas stream provides means to produce liquid hydrocarbon fuels, with advancements intended to create a cost-competitive method of sequential conversion via methanol and dimethyl ether intermediates. Previously developed methods with Cu/Beta zeolites enabled the conversion of dimethyl ether to linear and branched hydrocarbons, with high selectivities towards products with high-octane fuel properties. Through process intensification, use of a single reactor to convert syngas to methanol and DME, then further to hydrocarbons, allows for reduced capitol and operation cost for the same chemistries that typically use 3 reactors instead of one. Utilization of commercially available methanol synthesis catalyst (Megamax 800, Clariant, CZA) and methanol dehydration catalyst with the Cu/Beta catalyst allowed for conversion into hydrocarbon products in this single reactor set up. Reactor configuration with CZA and alumina catalysts mixed with or stacked in a bed physically above the Cu/Beta catalyst provided a system for the direct conversion of the syngas to hydrocarbons with improved yields and selectivities with higher net C1 conversions for stacked bed configurations. Through control of the process conditions, greater conversion of C1 oxygenate intermediates (i.e., methanol and dimethyl ether) was achieved with concomitant increase in selectivities towards gasoline and jet fuel range olefin and paraffin products. Lower hydrocarbon number products and less naphthenes were observed for the conversion of syngas compared to DME conversion on only the Cu/Beta system with prominent selectivities observed for C4, C5, and C7 hydrocarbons. The DME and methanol formation rates, with understanding of the equilibria for both processes, were determined as important factors to allow for improved performance of the Cu/Beta. Determination of the factors which allow for tuning of selectivities and yields created an intensified process which allows for a "market-responsive" biorefinery design, which can produce high octane gasoline or jet fuel range hydrocarbons to meet demands for a more sustainable route to liquid fuels.

BIOMASS FUELS↗

Benchmarking Cu/BEA and HBEA catalysts for high-octane gasoline synthesis

We distinguish rates at which carbon deposition occurs during initiation, rates at which catalytic centers are lost during deactivation, and paraffin-to-olefin ratio during propagation as benchmarks that distinguish 5 wt% Cu/H-BEA and H-BEA (Si/Al = 13.5) catalysts during dimethyl ether (DME) homologation in the presence of hydrogen. Studies that systematically vary initial DME contact time (210, 94, and 45 mol H+, initial s (mol C ) -1 ), DME pressure (4 and 22 kPa), and H 2 pressure (1, 24, and 48 kPa) reveal that Cu enables lower carbon deposition rates (on a per proton basis) in the induction period, increases the effluent paraffin-to-olefin ratio during propagation, and decreases the instantaneous site-loss yields by a factor of ~ 1.5-2x (moles of active sites lost per mole of DME) during termination sequences thus affecting the degree of product saturation and catalyst stability during DME homologation. Furthermore, these results provide mechanistic insights revealing the critical role of Cu in facilitating DME homologation to high value, high-octane gasoline-range hydrocarbons with higher cumulative turnovers than proton form H-BEA.

09 BIOMASS FUELS↗

Spectroscopic insight into carbon speciation and removal on a Cu/BEA catalyst during renewable high-octane hydrocarbon synthesis

Conversion of methanol and dimethyl ether (DME) to high-octane gasoline catalyzed by beta zeolite (BEA) provides an opportunity for the production of high-quality fuels from renewable carbon sources (e.g., gasified biomass). Recent research demonstrated that a Cu-modified BEA zeolite catalyst (Cu/BEA) offered advantages over the unmodified BEA catalyst due to multifunctional Cu species that enabled incorporation of co-fed H2, reactivation of light alkanes, and reduction of products from the aromatic hydrocarbon pool. The shift in hydrocarbon pool chemistry has the potential to influence the identity and relative composition of surface carbon species that are often linked to deactivation. A detailed understanding of these carbon species is important to develop an effective and efficient regeneration procedure that can enable the transition from fundamental catalyst development to commercial application. Here, we applied complementary ex situ and in situ characterization techniques to compare the structures of surface carbon species on post-reaction Cu/BEA and unmodified BEA catalysts. Both catalysts contained acyclic and aromatic hydrocarbons along with graphitic carbon species. However, the post-reaction Cu/BEA catalyst had a lower polycyclic aromatic content, and further, the graphitic species were more hydrogenated and defective. It was also found that the presence of Cu promoted carbon removal at lower temperatures than for unmodified BEA through activation of O2 by Cu oxide during thermal oxidation. The fundamental insight into the composition of surface carbon species enabled the design of an effective and efficient regeneration strategy for the DME homologation reaction over Cu/BEA, resulting in full recovery of the catalyst activity.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Effects of fuel composition and octane sensitivity on polycyclic aromatic hydrocarbon and soot emissions of gasoline–ethanol blend surrogates

The sooting propensity of a fuel is closely coupled with the fuel composition and chemistry. A detailed understanding of their effects is, therefore, needed to develop next-generation fuels which can minimize particulate emissions. With this overarching goal, the present work numerically investigates the effects of fuel composition and octane sensitivity (S) on polycyclic aromatic hydrocarbons (PAH) and soot emissions, for four-component gasoline-ethanol blend surrogates comprising isooctane, n-heptane, toluene, and ethanol. A partially-premixed counterflow flame is chosen as the canonical configuration for this study and simulations are performed using CHEMKIN-Pro-employing a kinetic mechanism developed by Park et al. (2017). In addition, a, detailed soot model based on the sectional method is used to capture the spatial characteristics of soot emissions. The kinetic mechanism and soot model are validated using available experimental data for various targets. A total of 86 TPRF-E mixtures, spanning a wide range of concentration of each component, and a wide range of S are analyzed. The effect of each non-paraffinic fuel component on the resultant PAH and soot emissions is investigated. PAH and soot emissions are found to vary significantly depending upon the blend composition. Additionally, based on the parametric sweeps, a regression analysis is carried out to identify global parameters that govern the formation of PAHs and soot. The analysis shows that both toluene content and S have a prominent effect on the formation of PAHs and soot, with toluene content having a stronger impact. Moreover, larger PAHs have higher dependency on toluene content and S. Furthermore, a detailed analysis is carried out to understand the physical and chemical phenomena associated with the observed trends of PAH and soot emissions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Effect of nitric oxide and exhaust gases on gasoline surrogate autoignition: iso-octane experiments and modeling

Exhaust gas recirculation (EGR) is widely used in advanced internal combustion engines to reduce engine emissions as well as control combustion phasing. Among various species present in EGR gases, CO 2 and H 2 O are two major components that can thermally and chemically affect fuel autoignition. It is of fundamental interest to isolate the thermal and chemical effects of CO 2 and H 2 O on fuel autoignition, especially as such an effort has not been reported in the literature. Moreover, nitric oxide (NO) is known to exhibit strong chemical effects on fuel autoignition, which in turn affects engine combustion phasing. The effects of ultra-low NO addition (< 100 ppm) on fuel autoignition at low temperatures are also not well understood. Recognizing these problems, autoignition experiments of iso-octane (a major gasoline surrogate component) in air are performed in this study using a rapid compression machine at varying compressed pressures, equivalence ratios, dilution levels with an EGR gas analogue (consisting of CO 2 , H 2 O, O 2 , and N 2 ) and N 2 only, and varying amounts of NO addition. Furthermore, the thermal and chemical effects of the EGR gas analogue are isolated and evaluated by comparing the ignition delay time datasets of EGR and N2-only diluted cases.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

High-Octane Gasoline from Lignocellulosic Biomass via Syngas and Methanol/Dimethyl Ether Intermediates: 2019 State of Technology

The report focuses on 2019 state of technology (SOT) updates to a 2018 SOT report, which presented research and techno-economic analysis updates of the detailed 2015 design report, along with sensitivity analysis showing the effect of key assumptions and parameters. Relevant developments in 2019 are presented here without repeating the bulk of the material included in the previous reports. The conversion pathway presented in this report includes the gasification of biomass, steam reforming and cleanup of the syngas, followed by the conversion of the syngas to high-octane gasoline (HOG) via methanol and dimethyl-ether (DME) intermediates. Key achievements in 2019 for the DME-to-HOG conversion step include increased DME conversion, while maintaining selectivity towards desirable C5+ hydrocarbon products, reduced aromatics formation, and an increased conversion of co-fed C4 to C5+ (in experiments conducted to simulate the recycle of C4 products).

09 BIOMASS FUELS↗

High-Octane Gasoline from Lignocellulosic Biomass via Syngas and Methanol/Dimethyl Ether Intermediates: 2020 State of Technology

The 2020 state of technology (SOT) serves as an update to the 2019 SOT report and details the techno-economic analysis (TEA) results for producing high-octane gasoline (HOG) via indirect liquefaction (IDL). This report only describes changes to the experimental and analysis results from previous SOTs; more details regarding the full process design can be found in the 2015 design report. The conversion pathway presented in this report includes the gasification of biomass, steam reforming and cleanup of the syngas, followed by the conversion of the syngas to HOG via methanol and dimethyl-ether (DME) intermediates. Research efforts in 2020 included the collection of experimental results over a variety of isobutane (iC4) to DME ratios in the feed of the DME-to-HOG reactor, enabling the TEA to identify the effect on modeled product yield and cost. Additionally, a significant re-build of the Aspen Plus model allowed for better integration of new research, however underlying conceptual and economic assumptions remain the same as those detailed in the 2015 deign report. The 2020 SOT also considers the potential for federal carbon tax credits from CO 2 capture in the acid-gas removal step and the impact on the final minimum fuel selling price.

09 BIOMASS FUELS↗

High-Octane Gasoline from Lignocellulosic Biomass via Syngas and Methanol/Dimethyl Ether Intermediates (2021 State of Technology)

The 2021 state of technology (SOT) assessment for the indirect liquefaction (IDL) of lignocellulosic biomass to high-octane gasoline (HOG) via methanol and dimethyl ether (DME) intermediates details the techno-economic analysis (TEA) results and technical progress of the pathway since the 2020 SOT report. A detailed process description and collection of underlying assumptions is given the 2015 design report. In 2021, research efforts rigorously quantified the selectivity of DME to aromatic compounds. As a result, the overall carbon selectivity to hydrocarbon products was updated based upon new findings. Additionally, research conducted over the past few years resulted in successful lower temperature regeneration of NREL's Cu/BEA catalyst with favorable implications on catalyst longevity. Discussions with an engineering firm resulted in an update to the excess air requirement for process combustors (including the char combustor, tar reformer combustor, and catalyst regenerator) in which excess air was reduced from 20% excess to 10%. The cumulative effect of the above efforts was used to calculate a minimum fuel selling price for the modeled pathway. Sensitivity cases examining federal carbon tax credits from CO 2 capture, product selectivity and yield, catalyst lifetime, and other key financial and process parameters were also considered in this assessment.

09 BIOMASS FUELS↗

Oxygenate Onboard Separation for Octane-on-Demand

This project further examines the use of Self-Assembled Monolayers on Mesoporous Supports ® SAMMS ® -based sorbent materials as a sorbent for alcohols from alcohol-gasoline blends in the context of an onboard separation approach for use in an octane-on-demand strategy. Several questions were posed by potential industry collaborators seeking to better understand how the SAMMS®-based materials would perform in a more realistic environment. Several conclusions can be made from the work conducted here, with the caveat that these experiments do not represent the results that would be obtained from continuous or long-term use of the sorbent, because of the short duration of the project. Vigorous extractions into warm gasoline did not reveal the presence of additional species in gas chromatographic analysis. Vibration testing for up to eight hours under aggressive conditions did not show particle attrition. Thermal desorption experiments showed that the SAMMS ® have a higher capacity for methanol, approximately 50 weight-percent of the sorbent, than for ethanol, approximately 20 weight-percent of the sorbent, and that the methanol is easier to extract. Testing of the A20 fuel blends was insufficient and requires a slightly more sophisticated approach than was attempted here. Additionally, further work would be needed to assess the rate at which the alcohol is absorbed into the sorbent. The testing conducted here suggests that equilibrium is reached in well under an hour. While this study provides additional insights into the use of SAMMS®-based sorbent materials for onboard alcohol separation, there is room for further work employing a benchtop testing apparatus similar to that described herein.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A Full Spectrum of Characterization for Insight into Carbon Speciation and Removal on a Cu/BEA Catalyst During Renewable High-Octane Hydrocarbon Synthesis

Conversion of methanol and dimethyl ether to high-octane gasoline catalyzed by beta zeolite (BEA) provides an opportunity for the production of high-quality fuels from renewable carbon sources (e.g., gasified biomass). Recent research demonstrated that a Cu-modified BEA zeolite catalyst (Cu/BEA) offered advantages over the unmodified BEA catalyst due to multifunctional Cu species that enabled incorporation of co-fed H2, reactivation of light alkanes, and reduction of products from the aromatic hydrocarbon pool. The shift in hydrocarbon pool chemistry has the potential to influence the identity and relative composition of surface carbon species that are often linked to deactivation. A detailed understanding of these carbon species is important to develop an effective and efficient regeneration procedure that can enable the transition from fundamental catalyst development to commercial application. Here, we applied complementary ex situ and in situ characterization techniques to compare the structures of surface carbon species on post-reaction Cu/BEA and unmodified BEA catalysts. Both catalysts contained acyclic and aromatic hydrocarbons along with graphitic carbon species. However, the post-reaction Cu/BEA catalyst had a lower polycyclic aromatic content, and further, the graphitic species were more hydrogenated and defective. It was also found that the presence of Cu promoted carbon removal at lower temperatures than for unmodified BEA through activation of O2 by Cu during thermal oxidation. The fundamental insight into the composition of surface carbon species enabled the design of an effective and efficient regeneration strategy for the DME homologation reaction over Cu/BEA, resulting in full recovery of the catalyst activity.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

Fuel molecular structure effect on autoignition of highly branched iso-alkanes at low-to-intermediate temperatures: Iso-octane versus iso-dodecane

Highly branched iso-alkanes are an important class of hydrocarbons found in conventional petroleum-derived and alternative renewable fuels used for combustion applications. Recognizing that chemical kinetics for most of these iso-alkanes, especially at low-to-intermediate temperatures, has not been well studied, an experimental and modeling investigation of two selected iso-alkanes, iso-octane (2,2,4-trimethylpentane, iC8) and iso-dodecane (2,2,4,6,6-pentamethylheptane, iC12), is conducted to understand the fuel molecular structure effect on their autoignition characteristics. Using a rapid compression machine (RCM), the ignition responses of iC8 and iC12 at varying pressures, temperatures, and equivalence ratios are characterized and compared. The newly-acquired experimental ignition delay times have been compared with the literature RCM and shock tube data, demonstrating the complementary nature of the current dataset. Further comparison of the experimental pressure traces and ignition delay times illustrates the reactivity crossover between iC8 and iC12. Namely, there exists a temperature window in the negative temperature coefficient regime within which iC12 is less reactive than iC8, but iC12 becomes more reactive outside this temperature window. Furthermore, a chemical kinetic model of iso-alkanes including both iC8 and iC12 is developed. Simulated results using this model are then compared to the experimental data obtained in this study and available in the literature, showing its ability to predict the experimental trends. Chemical kinetic analyses have also been conducted to identify the important reaction pathways controlling autoignition at varying conditions, and to elucidate the underlying mechanism leading to different reactivity trends between iC8 and iC12.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

LES of HCCI combustion of iso-octane/air in a flat-piston rapid compression machine

Homogeneous Charge Compression Ignition (HCCI) engines promise better efficiency and cleaner emissions than conventional piston engines, but can be challenging to control. Rapid compression machines (RCM) provide a simplified configuration for investigating HCCI combustion behavior, which is necessary for effective control of engine ignition timing and peak pressures. Here, in this study, we assess the utility of large eddy simulations (LES) for predicting HCCI combustion in a 3-D configuration. To this end, LES with finite-rate chemistry employing a 99-species iso-octane/air mechanism of two RCM operating conditions are performed. The RCM configuration under consideration was designed by Strozzi et al. with a flat piston to introduce large amounts of thermal stratification representative of realistic HCCI engine conditions, through the generation of corner vortices. It is shown that the simulation provides reasonable agreement with temperature fluctuations (7% difference), as well as ignition delay in the short ignition case (1 ms difference), while the long ignition case (35 ms difference) highlights more substantial deficiencies that are still within the expected uncertainty from the employed chemical mechanism. Flame propagation modes predicted by LES agree with experimental observations: spontaneous ignition is seen in the short ignition case, while deflagration is more prominent in the long ignition case. Analysis of global and local quantities classify the short ignition case in a mixed ignition regime, and the long ignition case in the mild ignition regime. These results demonstrate the utility of FRC-LES for investigations of multimode combustion regimes of HCCI combustion in a 3-D configuration.

33 ADVANCED PROPULSION SYSTEMS↗