TY - GEN A1 - Fotiadis, Kyriakos A1 - Asimakopoulou, Akrivi A1 - Baltzopoulou, Penelope A1 - Kastrinaki, Georgia A1 - Koutsonikolas, Dimitrios A1 - Karagiannakis, George A1 - Skevis, George A1 - Richter, Jana A1 - Mauß, Fabian T1 - Experimental Characterization of a Novel Foam Burner Design for the Low-Excess-Enthalpy Combustion of Very Lean Syngas Mixtures T2 - Energies N2 - In the present work, a novel foam burner design is proposed and experimentally evaluated for operation with highly diluted syngas mixtures. The lab-scale burner consists of a purpose-built, square-shaped, high-temperature-grade stainless steel tubular reactor filled with square-sectioned siliconized silico carbide (SiSiC) foams. The assembly was installed in an electrical furnace. Spatially resolved temperature measurements were obtained along the reactor axis, while simultaneous measurements of CO, CO2, H2, O2, and N2 were taken at the burner exit and the water levels were recorded upstream and downstream of the reactor. The results clearly show that flames can be stabilized along the reactor for a range of foam characteristics and operating conditions. Hydrogen conversion efficiencies in excess of 98%, and overall thermal efficiencies close to 95% were achieved for the selected operating conditions. Overall, the denser 10 ppi foam demonstrated superior combustion characteristics in terms of stability, lower enthalpy rises, and a wider operating range at the expense of a very modest pressure drop penalty. Finally, scanning electron microscopy, coupled with energy dispersion spectroscopy (SEM/EDS) and Raman spectroscopy analyses, was used to determine the morphological and compositional characteristics of the pristine and aged foams. After more than 100 h of operation, no significant performance degradation was observed, even though the burner design was subjected to considerable thermal stress. Y1 - 2023 U6 - https://doi.org//10.3390/en16197014 SN - 1996-1073 VL - 16 IS - 19 SP - 7014 ER - TY - GEN A1 - Rossi, Edoardo A1 - Bargende, Michael A1 - Kulzer, André Casal A1 - Chiodi, Marco A1 - Massoud, Ehab A1 - Shrestha, Krishna Prasad A1 - Mauß, Fabian T1 - Analysis of the applicability of Water Injection in Combination with an eFuel for Knock Mitigation and Improved Engine Efficiency T2 - SAE Technical Paper N2 - The development of future gasoline engines is dominated by the study of new technologies aimed at reducing the engine negative environmental impact and increase its thermal efficiency. One common trend is to develop smaller engines able to operate in stoichiometric conditions across the whole engine map for better efficiency, lower fuel consumption, and optimal conversion rate of the three-way catalyst (TWC). Water injection is one promising technique, as it significantly reduces the engine knock tendency and avoids fuel enrichment for exhaust temperature mitigation at high power operation. With the focus on reducing the carbon footprint of the automotive sector, another vital topic of research is the investigation of new alternative CO2-neutral fuels or so-called eFuels. Several studies have already shown how these new synthetic fuels can be produced by exploiting renewable energy sources and can significantly reduce engine emissions. This work is part of the FVV project number 1367, “Water Injection in Spark-Ignition Engines II”, which investigates the coexistence of two different engine technologies that heads towards the same direction of sustainability of the internal combustion engine: water injection and eFuels. The goal is to assess the advantages that the adoption of an eFuel in combination with water injection strategies can bring, with respect to the same strategies applied in combination with commercial gasoline. Several water injection strategies, including direct water injection, indirect water injection, injection timing, and pressure variations, are considered for a better understanding of the benefits brought by the combination of an eFuel with water injection. For this purpose, experimental tests and 3D-CFD engine simulations have been performed. The physical properties of the investigated eFuel have been experimentally measured for accurate modelling in the simulation environment, and the thermodynamic properties have been evaluated utilizing detailed chemistry calculations. Y1 - 2022 U6 - https://doi.org/10.4271/2022-37-0019 SN - 2688-3627 SN - 0148-7191 ER - TY - GEN A1 - Dong, Shijun A1 - Aul, Christopher A1 - Gregoire, Claire A1 - Cooper, Sean P. A1 - Mathieu, Olivier A1 - Petersen, Eric L. A1 - Rodriguez, Jose A1 - Mauß, Fabian A1 - Wagnon, Scott W. A1 - Kukkadapu, Goutham A1 - Pitz, William J. A1 - Curran, Henry J. T1 - A comprehensive experimental and kinetic modeling study of 1-hexene T2 - Combustion and Flame N2 - It is important to understand the low-temperature chemistry of 1-hexene as it is used as a representative alkene component in gasoline surrogate fuels. Ignition delay times (IDTs) of 1-hexene measured in rapid compression machines (RCMs) can be used to validate its low-temperature chemistry. However, volume history profiles are not available for published RCM IDT data. This has restricted the validation of the low-temperature chemistry of 1-hexene at engine-relevant conditions (i.e. at low temperatures and high pressures). Thus, new RCM IDT data with associated volume history profiles are needed. In this study, both an RCM and a high-pressure shock tube (ST) are employed to measure IDTs of 1-hexene at equivalence ratios of 0.5, 1.0 and 2.0 in ‘air’ and at pressures of 15 and 30 atm. A cool-flame (first stage) and total (second stage) ignition was observed in the RCM experiments. Moreover, carbon monoxide and water versus time histories produced during 1-hexene oxidation at highly diluted conditions were measured in a ST. A new detailed chemical kinetic model describing 1-hexene oxidation is proposed and validated using these new measured data together with various experimental data available in the literature. The kinetic model can predict well the auto-ignition behavior and oxidation processes of 1-hexene at various conditions. The rate constants and branching ratio for hydroxyl radical addition to the double bond of 1-hexene are particularly important and discussed based on the experimental and theoretically calculated results from previous studies as well as validation results from jet-stirred reactor (JSR) species profiles. Flux and sensitivity analyses are performed to determine the important reaction classes for 1-hexene oxidation and show that the reactions associated with hydroxy radical addition to the double bond contribute most to the low-temperature reactivity of 1-hexene. In the negative temperature coefficient (NTC) regime, the isomerization of hexenyl-peroxy radicals promotes fuel reactivity due to its associated chain branching pathways. Y1 - 2021 U6 - https://doi.org/10.1016/j.combustflame.2021.111516 SN - 1556-2921 SN - 0010-2180 VL - 232 ER - TY - GEN A1 - Matrisciano, Andrea A1 - Franken, Tim A1 - Gonzalez Mestre, Laura Catalina A1 - Borg, Anders A1 - Mauß, Fabian T1 - Development of a Computationally Efficient Tabulated Chemistry Solver for Internal Combustion Engine Optimization Using Stochastic Reactor Models T2 - Applied Sciences N2 - The use of chemical kinetic mechanisms in computer aided engineering tools for internal combustion engine simulations is of high importance for studying and predicting pollutant formation of conventional and alternative fuels. However, usage of complex reaction schemes is accompanied by high computational cost in 0-D, 1-D and 3-D computational fluid dynamics frameworks. The present work aims to address this challenge and allow broader deployment of detailed chemistry-based simulations, such as in multi-objective engine optimization campaigns. A fast-running tabulated chemistry solver coupled to a 0-D probability density function-based approach for the modelling of compression and spark ignition engine combustion is proposed. A stochastic reactor engine model has been extended with a progress variable-based framework, allowing the use of pre-calculated auto-ignition tables instead of solving the chemical reactions on-the-fly. As a first validation step, the tabulated chemistry-based solver is assessed against the online chemistry solver under constant pressure reactor conditions. Secondly, performance and accuracy targets of the progress variable-based solver are verified using stochastic reactor models under compression and spark ignition engine conditions. Detailed multicomponent mechanisms comprising up to 475 species are employed in both the tabulated and online chemistry simulation campaigns. The proposed progress variable-based solver proved to be in good agreement with the detailed online chemistry one in terms of combustion performance as well as engine-out emission predictions (CO, CO2, NO and unburned hydrocarbons). Concerning computational performances, the newly proposed solver delivers remarkable speed-ups (up to four orders of magnitude) when compared to the online chemistry simulations. In turn, the new solver allows the stochastic reactor model to be computationally competitive with much lower order modeling approaches (i.e., Vibe-based models). It also makes the stochastic reactor model a feasible computer aided engineering framework of choice for multi-objective engine optimization campaigns. Y1 - 2020 U6 - https://doi.org/10.3390/app10248979 SN - 2076-3417 VL - 10 IS - 24 ER - TY - GEN A1 - Franken, Tim A1 - Seidel, Lars A1 - Gonzalez Mestre, Laura Catalina A1 - Shrestha, Krishna Prasad A1 - Matrisciano, Andrea A1 - Mauss, Fabian T1 - Assessment of Auto-Ignition Tendency of Gasoline, Methanol, Toluene and Hydrogen Fuel Blends in Spark Ignition Engines T2 - THIESEL 2020 Conference on Thermo-and Fluid Dynamic Processes in Direct Injection Engines N2 - State of the art spark ignited gasoline engines achieve thermal efficiencies above 46 % e.g. due to friction optimized crank trains, high in-cylinder tumble flow and direct fuel injection. Further improvements of thermal efficiency are expected from lean combustion, higher compression ratio and new knock-resistant fuel blends. One of the limitations to these improvements are set by the autoignition in the end gas, which can develop to knocking combustion and severely damage the internal combustion engine. The auto-ignition is enhanced by high cylinder gas temperatures and reactive species in the end gas composition. Quasi-dimensional Stochastic Reactor Model simulations with detailed chemistry allow to consider the thermochemistry properties of surrogates and complex end gas compositions. Based on the detailed reaction scheme and surrogate model, an innovative tabulated chemistry approach is utilized to generate dual-fuel laminar flame speed and combustion chemistry look-up tables. This reduces the simulation duration to seconds per cycle, while the loss in accuracy compared to solving the chemistry “online” is marginal. The auto-ignition events predicted by the tabulated chemistry simulation are evaluated using the Detonation Diagram developed by Bradley and co-workers. This advanced methodology for quasi-dimensional models evaluates the resonance between the shock wave and reactionfront velocity from auto-ignition in the end gas and determines if it is a harmful developing detonation or normal deflagration. The aim of this work is to evaluate the auto-ignition characteristics of different fuel blends. The Stochastic Reactor Model with tabulated chemistry is applied to perform a numerical analysis of the autoignition of the fuel blends and operating conditions. Experimental measurements of a single cylinder research engine operated with RON95 E10 fuel are used to train and validate the simulation model. The RON95 E10 fuel is blended with Methanol, Hydrogen and Toluene. The knock tendency based on the evaluation of auto-ignition events of the different fuel blends are analysed for three operating points at 1500 rpm 15 bar IMEP, 2000 rpm 20 bar IMEP and 2500 rpm 15 bar IMEP with advanced spark timings. Y1 - 2020 UR - https://hal.science/hal-03573870 ER - TY - GEN A1 - Matrisciano, Andrea A1 - Netzer, Corinna A1 - Werner, Adina A1 - Borg, Anders A1 - Seidel, Lars A1 - Mauß, Fabian T1 - A Computationally Efficient Progress Variable Approach for In-Cylinder Combustion and Emissions Simulations T2 - SAE Technical Paper N2 - The use of complex reaction schemes is accompanied by high computational cost in 3D CFD simulations but is particularly important to predict pollutant emissions in internal combustion engine simulations. One solution to tackle this problem is to solve the chemistry prior the CFD run and store the chemistry information in look-up tables. The approach presented combines pre-tabulated progress variable-based source terms for auto-ignition as well as soot and NOx source terms for emission predictions. The method is coupled to the 3D CFD code CONVERGE v2.4 via user-coding and tested over various speed and load passenger-car Diesel engine conditions. This work includes the comparison between the combustion progress variable (CPV) model and the online chemistry solver in CONVERGE 2.4. Both models are compared by means of combustion and emission parameters. A detailed n-decane/α-methyl-naphthalene mechanism, comprising 189 species, is used for both online and tabulated chemistry simulations. The two chemistry solvers show very good agreement between each other and equally predict trends derived experimentally by means of engine performance parameters as well as soot and NOx engine-out emissions. The CPV model shows a factor 8 speed-up in run-time compared to the online chemistry solver without compromising the accuracy of the solution. Y1 - 2019 U6 - https://doi.org/10.4271/2019-24-0011 SN - 0148-7191 SN - 2688-3627 ER - TY - GEN A1 - Franken, Tim A1 - Duggan, Alexander A1 - Matrisciano, Andrea A1 - Lehtiniemi, Harry A1 - Borg, Anders A1 - Mauß, Fabian T1 - Multi-Objective Optimization of Fuel Consumption and NO x Emissions with Reliability Analysis Using a Stochastic Reactor Model T2 - SAE Technical Paper N2 - The introduction of a physics-based zero-dimensional stochastic reactor model combined with tabulated chemistry enables the simulation-supported development of future compression-ignited engines. The stochastic reactor model mimics mixture and temperature inhomogeneities induced by turbulence, direct injection and heat transfer. Thus, it is possible to improve the prediction of NOx emissions compared to common mean-value models. To reduce the number of designs to be evaluated during the simulation-based multi-objective optimization, genetic algorithms are proven to be an effective tool. Based on an initial set of designs, the algorithm aims to evolve the designs to find the best parameters for the given constraints and objectives. The extension by response surface models improves the prediction of the best possible Pareto Front, while the time of optimization is kept low. This work presents a novel methodology to couple the stochastic reactor model and the Non-dominated Sorting Genetic Algorithm. First, the stochastic reactor model is calibrated for 10 low, medium and high load operating points at various engine speeds. Second, each operating point is optimized to find the lowest fuel consumption and specific NOx emissions. The optimization input parameters are the temperature at intake valve closure, the compression ratio, the start of injection, the injection pressure and exhaust gas recirculation rate. Additionally, it is ensured that the maximum peak cylinder pressure and turbine inlet temperature are not exceeded. This enables a safe operation of the engine and exhaust aftertreatment system under the optimized conditions. Subsequently, a reliability analysis is performed to estimate the effect of off-nominal conditions on the objectives and constraints. The novel multi-objective optimization methodology has proven to deliver reasonable results. The zero-dimensional stochastic reactor model with tabulated chemistry is a fast running physics-based model that allow to run large optimization problems in a short amount of time. The combination with the reliability analysis also strengthens the confidence in the simulation-based optimized engine operation parameters. Y1 - 2019 U6 - https://doi.org/10.4271/2019-01-1173 SN - 0148-7191 SN - 2688-3627 ER - TY - GEN A1 - Kurapati, Vinaykumar Reddy A1 - Borg, Anders A1 - Seidel, Lars A1 - Mauß, Fabian T1 - Fast CFD Diesel engine modelling using the 1-Dimentional SprayLet approach T2 - SAE Technical Paper N2 - In the SAE article 2023-24-0083: SprayLet: One-dimensional interactive cross-sectionally averaged spray model, we formulatet a one-dimensional Spray model in interaction with the surrounding gas phase. We could demonstrate, that the model predicted liquid and gaseous penetration length in good aggreement with ECN spray experiments. In this paper we use this model in engine CFD (CONVERGE CFD) and demonstrate a strong reduction in CPU time (50%). We can show a strong decrease in grid dependency, which allows a further reduction of CPU time (90%). We will present engine CFD simulations, comparing detailed spray with SpayLet simulations. This includes pressure traces, heat release, and emissions. Y1 - 2024 UR - https://www.sae.org/publications/technical-papers/content/2024-01-2684/ SN - 0148-7191 SN - 2688-3627 IS - 2024-01-2684 ER - TY - GEN A1 - Kurapati, Vinaykumar Reddy A1 - Borg, Anders A1 - Seidel, Lars A1 - Mauß, Fabian T1 - SprayLet: One-Dimensional Interactive Cross-Sectionally Averaged Spray Model T2 - SAE Technical Paper N2 - Spray modeling is among the main aspects of mixture formation and combustion in internal combustion engines. It plays a major role in pollutant formation and energy efficiency although adequate modeling is still under development. Strong grid dependence is observed in the droplet-based stochastic spray model commonly used. As an alternative, an interactive model called 'SprayLet' is being developed for spray simulations based on one-dimensional integrated equations for the gas and liquid phases, resulting from cross-sectionally averaging of multi-dimensional transport equations to improve statistical convergence. The formulated one-dimensional cross-section averaged system is solved independently of the CFD program to provide source terms for mass, momentum and heat transfer between the gas and liquid phases. The transport processes take place in a given spray cone where the nozzle exit is automatically resolved. In the 1D program, the conservation equations are for droplet diameter, droplet temperature, as well as for continuity and momentum of the liquid and the gaseous phase are solved. The source terms between the phases are conservatively embedded into the spray region of the CFD program. In CFD program, the transport equations are solved for gas phase only. The SprayLet model is validated using standard Sandia sprays by comparing penetration lengths and fuel mixture fractions with experimental data. Y1 - 2023 U6 - https://doi.org/10.4271/2023-24-0083 SN - 0148-7191 SN - 2688-3627 ER - TY - GEN A1 - Manna, Maria Virginia A1 - Sabia, Pino A1 - Shrestha, Krishna Prasad A1 - Seidel, Lars A1 - Ragucci, Raffaele A1 - Mauß, Fabian A1 - De Joannon, Mara T1 - NH3NO interaction at low-temperatures: an experimental and modeling study T2 - Proceedings of the Combustion Institute N2 - The present work provides new insight into NH3single bondNO interaction under low-temperature conditions. The oxidation process of neat NH3 and NH3 doped with NO (450, 800 ppm) was experimentally investigated in a Jet Stirred Flow Reactor at atmospheric pressure for the temperature range 900–1350 K. Results showed NO concentration is entirely controlled by DeNOx reactions in the temperature range 1100–1250 K, while NH3single bondNO interaction does not develop through a sensitizing NO effect, for these operating conditions. A detailed kinetic model was developed by systematically updating rate constants of controlling reactions and declaring new reactions for N2H2 isomers (cis and trans). The proposed mechanism well captures target species as NO and H2 profiles. For NH3single bondNO mixtures, NO profiles were properly reproduced through updated DeNOx chemistry, while NH2 recombination reactions were found to be essential for predicting the formation of H2. The role of ammonia as a third-body species is implemented in the updated mechanism, with remarkable effects on species predictions. For neat NH3 mixture, the reaction H+O2(+M)=HO2(+M) was crucial to predict NO formation via the reaction NH2+HO2double bondH2NO+OH. Y1 - 2023 U6 - https://doi.org/10.1016/j.proci.2022.09.027 SN - 1873-2704 VL - 39 IS - 1 SP - 775 EP - 784 ER - TY - GEN A1 - Mante, Till A1 - Prehn, Sascha A1 - Theile, Martin A1 - Seidel, Lars A1 - Mestre, Laura A1 - Buchholz, Bert A1 - Mauß, Fabian ED - Heintzel, Alexander T1 - Investigation of An Ammonia Diesel Dual-Fuel Combustion Process on a Heavy-Duty Single Cylinder Research Engine for the Development of Suitable Simulation Tools for Maritime Applications T2 - Heavy-Duty-, On- und Off-Highway-Motoren 2022 : Stand der Energiewende im Heavy-Duty-Bereich N2 - This paper discusses the adaption of a single cylinder research engine for a retrofit application with an ammonia diesel dual-fuel combustion process and the build of an ammonia fuel system. The gaseous ammonia will be injected in the air intake pipe and the premixed ammonia air mixture will enter the combustion chamber. The diesel injection is carried out via a high-pressure common rail system. All relevant parameters can be freely adjusted via a freely programmable control unit. With the help of experimental data from a single cylinder research engine at the chair of piston machines and internal combustion engines of the University of Rostock (LKV), a dual-fuel combustion model based on detailed chemistry will be developed and optimized. This model will be integrated in a full research engine model, which ensures the best possible representation of the real engine. The combustion model is being developed by LOGE Deutschland GmbH. The full research engine model is developed by FVTR GmbH. The analysis of the combustion process starts with pure diesel operating points and is successively substituted by ammonia in the course of the measurement campaigns. Both the combustion characteristics are relevant, as they significantly influence the resulting performance and engine operation, as well as the exhaust emissions, as the carbon emissions can be reduced, but the nitrogen oxides and ammonia slip increase significantly in relevance due to the ammonia. The results obtained will be used to derive initial recommendations for action and to estimate the potential for application in the inland waterway shipping. In addition, the development of the systematic simulation tools covers a broad spectrum of research questions and aims to increase the efficiency of the necessary R&D. Y1 - 2022 SN - 978-3-658-41477-1 SN - 978-3-658-41476-4 U6 - https://doi.org/10.1007/978-3-658-41477-1_3 SP - 24 EP - 39 PB - Springer Vieweg CY - Wiesbaden ER - TY - GEN A1 - Turquand d'Auzay, Charles A1 - Shapiro, Evgeniy A1 - Prouvier, Matthieu A1 - Winkler, Axel A1 - Seidel, Lars A1 - Borg, Anders A1 - Mauß, Fabian T1 - Evaluation of Fast Detailed Kinetics Calibration Methodology for 3D CFD Simulations of Spray Combustion T2 - SAE Technical Paper N2 - Meeting strict current and future emissions legislation necessitates development of computational tools capable of predicting the behaviour of combustion and emissions with an accuracy sufficient to make correct design decisions while keeping computational cost of the simulations amenable for large-scale design space exploration. While detailed kinetics modelling is increasingly seen as a necessity for accurate simulations, the computational cost can be often prohibitive, prompting interest in simplified approaches allowing fast simulation of reduced mechanisms at coarse grid resolutions appropriate for internal combustion engine simulations in design context. In this study we present a simplified Well-stirred Reactor (WSR) implementation coupled with 3D CFD Ricardo VECTIS solver. A detailed evaluation of benchmark ECN spray problem is presented demonstrating that a single point calibration of such a model using a bulk reaction multiplier approach can provide correct representation of the solution across a wide range of temperatures on grid sizes typically employed for RANS internal combustion engine simulations with tabulated kinetics or zonal combustion models. Y1 - 2022 U6 - https://doi.org/10.4271/2022-01-1042 SN - 0148-7191 SN - 0096-5170 IS - 2022-01-1042 ER - TY - GEN A1 - Van Treek, Lisa A1 - Lubrano Lavadera, Marco A1 - Seidel, Lars A1 - Mauß, Fabian A1 - Konnov, Alexander A. T1 - Experimental and modelling study of laminar burning velocity of aqueous ethanol T2 - Fuel N2 - Laminar burning velocities of ethanol-water-air mixtures have been determined using the heat flux method. Aqueous ethanol contained 0–40% of water by mole fraction. Laminar premixed flat flames were stabilized on a perforated burner under adiabatic conditions for the equivalence ratio range from 0.7 to 1.4. Burning velocity measurements were performed for the initial gas temperature of 358 K and at atmospheric pressure. The results for ethanol-air flames are in good agreement with the previous data obtained using the same heat flux method. The present and literature experimental data were compared against predictions using four different kinetic models. All models show uniform behaviour over the range of ethanol dilution by water covered in the present study. However, model predictions significantly diverge from the experimental data obtained in spherical flames. To quantify the effect of dilution on the laminar burning velocity, an empirical dimensionless correlation has been derived from the experimental data and predictions of the models tested. Further numerical analyses were performed to identify the effects of water addition on laminar burning velocities. Results suggested that water strongly interacts with the H2/O2 and C1 oxidation/recombination routes. Y1 - 2019 U6 - https://doi.org/10.1016/j.fuel.2019.116069 SN - 1873-7153 VL - 257 ER - TY - GEN A1 - Hilbig, Martin A1 - Malliotakis, Zisis A1 - Seidel, Lars A1 - Vourliotakis, George A1 - Keramiotis, Christos A1 - Mauß, Fabian A1 - Founti, Maria T1 - The effect of base chemistry choice in a generated n‐hexane oxidation model using an automated mechanism generator T2 - International Journal of Chemical Kinetics N2 - The present study describes the utilization of a reaction mechanism generator for the development of chemical kinetic models. The aim of the investigation is twofold. The in-house developed mechanism generator is updated with reaction classes reported in the literature, and the effect of the lower hydrocarbon chemistry, that is, base chemistry, on the generation process is assessed. For this purpose, the algorithm is implemented on two different base chemistry mechanisms, that have previously been validated against a different range of hydrocarbons, that is, the mechanisms of the groups coauthoring the study. n-Hexane has been used as a modeling target due to its important role in combustion studies as a surrogate for engine and aviation applications. The steps of the generation process are given in detail as this is the first time the current algorithm is utilized. The two generated mechanisms are compared against speciation data, ignition delay times, and flame velocities from the literature. The overall agreement of the generated mechanisms is satisfying; discrepancies exist in the negative temperature coefficient regime. Reaction path analysis and sensitivity analysis were performed, revealing the reactions that cause the different mechanism performance. Among others, the study reveals that the generated schemes pose a fast and adequate alternative to literature mechanisms; it is however evident that the latter may include more detailed reaction paths and are therefore superior in terms of validation. Y1 - 2019 U6 - https://doi.org/10.1002/kin.21309 SN - 1097-4601 SN - 0538-8066 VL - 51 IS - 10 SP - 786 EP - 798 ER - TY - GEN A1 - Richter, Jana A1 - Günther, Vivien A1 - Mauß, Fabian T1 - Reaction mechanism development and investigation on the convergence influence in a 1D catalyst model for a γ-alumina stabilized three-way catalyst T2 - The Proceedings of the International symposium on diagnostics and modeling of combustion in internal combustion engines N2 - Accurate and computational cost-effective modeling tools for the optimization of processes and devices of all kinds are needed in nearly all scientific fields. While experimental optimization entails high expenses in terms of cost and time virtual optimization may be a promising alternative. In this work, the suitability and accuracy of a 1D heterogeneous catalytic model is investigated. First, the influence of cell discretization and residence time on the convergence in a 1D catalyst model are investigated. Second, the catalyst model is investigated and validated with use of a stoichiometric steady state three-way catalyst experiment. With the help of these investigations the reaction mechanism is further developed and new reaction rates for two reactions are presented. The modeling results are compared to a 2D simulation approach in terms of computational time and catalyst conversion behavior. The presented model is capable to capture the experimental results with a drastically reduced computational time in comparison to the 2D simulation presented in literature. Y1 - 2022 UR - https://www.jstage.jst.go.jp/article/jmsesdm/2022.10/0/2022.10_A10-3/_article/-char/en U6 - https://doi.org/10.1299/jmsesdm.2022.10.A10-3 SN - 2424-2918 ER - TY - GEN A1 - Mai, Tam V.-T. A1 - Bui, Thanh Q. A1 - Nhung, Nguyen Thi Ai A1 - Quy, Phan Tu A1 - Shrestha, Krishna Prasad A1 - Mauß, Fabian A1 - Giri, Binod Raj A1 - Huynh, Lam Kim T1 - An Ab Initio RRKM-Based Master Equation Study for Kinetics of OH-Initiated Oxidation of 2-Methyltetrahydrofuran and Its Implications in Kinetic Modeling T2 - Energies N2 - Cyclic ethers (CEs) can be promising future biofuel candidates. Most CEs possess physico-chemical and combustion indicators comparable to conventional fuels, making them suitable for internal combustion engines. This work computationally investigates the kinetic behaviors of hydrogen abstraction from 2-methyl tetrahydrofuran (2MTHF), one of the promising CEs, by hydroxyl radicals under combustion and atmospheric relevant conditions. The various reaction pathways were explored using the CCSD(T)/cc-pVTZ//M06-2X/aug-cc-pVTZ level of theory. The Rice–Ramsperger–Kassel–Marcus-based master equation (RRKM-ME) rate model, including treatments for hindered internal rotation and tunneling, was employed to describe time-dependent species profiles and pressure and temperature-dependent rate coefficients. Our kinetic model revealed that the H-abstraction proceeds via an addition-elimination mechanism forming reaction complexes at both the entrance and exit channels. Eight different reaction channels yielding five radical products were located. The reaction exhibited complex kinetics yielding a U-shaped Arrhenius behavior. An unusual occurrence of negative temperature dependence was observed at low temperatures, owing to the negative barrier height for the hydrogen abstraction reaction from the C-H bond at the vicinity of the O-atom. A shift in the reaction mechanism was observed with the dominance of the abstraction at Cα-H of 2MTHF ring (causing negative-T dependence) and at CH3 (positive-T dependence) at low and high temperatures, respectively. Interestingly, the pressure effect was observed at low temperatures, revealing the kinetic significance of the pre-reaction complex. Under atmospheric pressure, our theoretical rate coefficients showed excellent agreement with the available literature data. Our model nicely captured the negative temperature-dependent behaviors at low temperatures. Our predicted global rate coefficients can be expressed as k (T, 760 Torr) = 3.55 × 101 × T−4.72 × exp [−340.0 K/T] + 8.21 × 10−23 × T3.49 × exp [918.8 K/T] (cm3/molecule/s). Our work provides a detailed kinetic picture of the OH-initiated oxidation kinetics of 2MTHF. Hence, this information is useful for building a kinetic me chanism for methylated cyclic ethers. KW - ab initio KW - RRKM-ME calculations KW - 2-methyl tetrahydrofuran KW - OH radicals KW - kinetic modeling Y1 - 2023 U6 - https://doi.org/10.3390/en16093730 SN - 1996-1073 VL - 16 IS - 9 ER - TY - GEN A1 - Siddareddy, Reddy Babu A1 - Franken, Tim A1 - Pasternak, Michal A1 - Leon de Syniawa, Larisa A1 - Oder, Johannes A1 - Rottengruber, Hermann A1 - Mauß, Fabian T1 - Real-Time Simulation of CNG Engine and After-Treatment System Cold Start. Part 1: Transient Engine-Out Emission Prediction Using a Stochastic Reactor Model T2 - SAE Technical Paper N2 - During cold start of natural gas engines, increased methane and formaldehyde emissions can be released due to flame quenching on cold cylinder walls, misfiring and the catalyst not being fully active at low temperatures. Euro 6 legislation does not regulate methane and formaldehyde emissions. New limits for these two pollutants have been proposed by CLOVE consortium for Euro 7 scenarios. These proposals indicate tougher requirements for aftertreatment systems of natural gas engines. In the present study, a zero-dimensional model for real-time engine-out emission prediction for transient engine cold start is presented. The model incorporates the stochastic reactor model for spark ignition engines and tabulated chemistry. The tabulated chemistry approach allows to account for the physical and chemical properties of natural gas fuels in detail by using a-priori generated laminar flame speed and combustion chemistry look-up tables. The turbulence-chemistry interaction within the combustion chamber is predicted using a K-k turbulence model. The optimum turbulence model parameters are trained by matching the experimental cylinder pressure and engine-out emissions of nine steady-state operating points. Subsequently, the trained engine model is applied for predicting engine-out emissions of a WLTP passenger car engine cold start. The predicted engine-out emissions comprise nitrogen oxide, carbon monoxide, carbon dioxide, unburnt methane, formaldehyde, and hydrogen. The simulation results are validated by comparing to transient engine measurements at different ambient temperatures (-7°C, 0°C, 8°C and 20°C). Additionally, the sensitivity of engine-out emissions towards air-fuel-ratio (λ=1.0 and λ=1.3) and natural gas quality (H-Gas and L-Gas) is investigated. KW - Spark Ignition Engines KW - Gas Engines KW - Alternative Fuel Engines KW - Natural Gas KW - Nitrogen Oxides KW - Cold Start KW - Carbon Monoxide KW - Methane KW - Formaldehyde KW - Simulation KW - Stochastic Reactor Model KW - Tabulated Chemistry Y1 - 2023 U6 - https://doi.org/10.4271/2023-01-0183 SN - 2688-3627 SN - 0148-7191 ER - TY - GEN A1 - Leon de Syniawa, Larisa A1 - Siddareddy, Reddy Babu A1 - Oder, Johannes A1 - Franken, Tim A1 - Günther, Vivien A1 - Rottengruber, Hermann A1 - Mauß, Fabian T1 - Real-Time Simulation of CNG Engine and After-Treatment System Cold Start. Part 2: Tail-Pipe Emissions Prediction Using a Detailed Chemistry Based MOC Model T2 - SAE Technical Report N2 - In contrast to the currently primarily used liquid fuels (diesel and gasoline), methane (CH4) as a fuel offers a high potential for a significant reduction of greenhouse gas emissions (GHG). This advantage can only be used if tailpipe CH4 emissions are reduced to a minimum, since the GHG impact of CH4 in the atmosphere is higher than that of carbon dioxide (CO2). Three-way catalysts (TWC - stoichiometric combustion) and methane oxidation catalysts (MOC - lean combustion) can be used for post-engine CH4 oxidation. Both technologies allow for a nearly complete CH4 conversion to CO2 and water at sufficiently high exhaust temperatures (above the light-off temperature of the catalysts). However, CH4 combustion is facing a huge challenge with the planned introduction of Euro VII emissions standard, where stricter CH4 emission limits and a decrease of the cold start starting temperatures are discussed. The aim of the present study is to develop a reliable kinetic catalyst model for MOC conversion prediction in order to optimize the catalyst design in function of engine operation conditions, by combining the outputs from the predicted transient engine simulations as inputs to the catalyst model. Model development and training has been performed using experimental engine test bench data at stoichiometric conditions as well as engine simulation data and is able to reliably predict the major emissions under a broad range of operating conditions. Cold start (-7°C and +20°C) experiments were performed for a simplified worldwide light vehicle test procedure (WLTP) driving cycle using a prototype gas engine together with a MOC. For the catalyst simulations, a 1-D catalytic converter model was used. The model includes detailed gas and surface chemistry that are computed together with catalyst heat up. In a further step, a virtual transient engine cold start cycle is combined with the MOC model to predict tail-pipe emissions at transient operating conditions. This method allows to perform detailed emission investigations in an early stage of engine prototype development. KW - Exhaust Emissions KW - Tail Pipe Emissions KW - Three Way Catalyst KW - Gas Engines KW - Cold Start KW - Simulation KW - Detailed Chemistry KW - Methane Oxidation Catalyst KW - Methane KW - Co-Simulation KW - Catalysts Y1 - 2023 U6 - https://doi.org/10.4271/2023-01-0364 SN - 2688-3627 SN - 0148-7191 ER - TY - GEN A1 - Rakhi, Rakhi A1 - Günther, Vivien A1 - Mauß, Fabian T1 - A detailed surface reaction mechanism to investigate oxidation of methane over nickel catalyst T2 - Proceedings in Applied Mathematics & Mechanics : PAMM N2 - We have developed a kinetically consistent detailed surface reaction mechanism for modeling the oxidation of methane over a nickel-based catalyst. A one-dimensional model, LOGEcat based on the single-channel 1D catalyst model, is used to perform the simulations. The original multi-step reaction mechanism is thermodynamically consistent and consists of 52 reactions. By thermodynamic consistency, we mean that the equilibrium is achieved with the support of the Arrhenius parameters and does not depend on the thermochemistry of the species involved in the considered reactions. The detailed mechanism developed in this investigation contains 26 reversible reactions. These reactions are obtained with the use of the thermochemistry of the species. The study focuses on ensuring kinetic consistency and this is done with the help of thermodynamic analysis by bringing the thermochemistry of the species in play in order to develop a surface reaction mechanism. The new mechanism can be used to understand the other processes, for example, steam- and dry-reforming of methane over nickel, however, the main focus of the paper is to check the performance of the detailed mechanism for catalytic partial oxidation of methane. The applicability of the mechanism is checked for various reactor conditions in terms of parameters such as temperature and pressure by comparing the results with the available reference data. The detailed mechanism developed in this study is able to accurately express oxidation of methane over the nickel catalyst for the considered reactor conditions. Y1 - 2023 U6 - https://doi.org/10.1002/pamm.202200055 SN - 1617-7061 N1 - Special Issue: 92nd Annual Meeting of the International Association of Applied Mathematics and Mechanics (GAMM) VL - 22 IS - 1 ER - TY - GEN A1 - Rakhi, Rakhi A1 - Günther, Vivien A1 - Mauß, Fabian T1 - Insights into dry reforming of methane over nickel catalyst using a thermodynamic model T2 - Reaction Kinetics, Mechanisms and Catalysis N2 - A thermodynamic model is developed using a one-dimensional model, LOGEcat to understand the dry reforming of methane over nickel-based catalysts. To do so, we have extended our previously developed mechanism (Rakhi and Shrestha in React Kinet, Mech Catal 135:3059–3083, 2022) which contains 21 reversible reactions by adding 5 more reversible reactions and updating the thermochemistry of one intermediate species. The adjusted mechanism contains 26 reversible reactions obtained with the help of thermodynamic analysis. This study focuses on using the thermodynamic model for dry reforming of methane and insights into the reaction pathways and sensitivity analysis for the kinetically consistent surface reaction mechanism. The applicability of the mechanism is examined for reactor conditions in terms of parameters such as temperature by comparing the results with the available reference data. The mechanism is able to accurately express the reforming conditions of methane over the nickel catalyst for complete range of temperature and also provide useful insights into the reaction pathways established with the thermodynamic model. Y1 - 2023 U6 - https://doi.org/10.1007/s11144-023-02426-8 SN - 1878-5204 SN - 1878-5190 ER -