Modeling spray combustion using multi-component surrogate fuels

2021 ◽  
pp. 095765092110025
Author(s):  
Tao Yang ◽  
Ran Yi ◽  
Qiaoling Wang ◽  
Chien-Pin Chen
Keyword(s):  
Chemical Properties ◽  
Kinetic Mechanism ◽  
Chemical Kinetic ◽  
Spray Combustion ◽  
Surrogate Fuels ◽  
Diesel Fuels ◽  
Constant Volume Chamber ◽  
Kinetic Mechanisms ◽  
Lift Off ◽  
Evaporation Models

Kerosene and diesel fuels involved in spray combustion operations are complex fuels composed of a wide and diverse variety of hydrocarbon components. For practical numerical modeling of the evaporation and combustion phenomena in a combustor, well-designed surrogates fuels that can mimic the real fuel thermal and chemical properties can be utilized. In this study, predictions and validations of the influence of fuel on the liquid and vapor penetration characteristics within a constant-volume chamber were first performed utilizing a benchmark m-xylene/ n-dodecane, Jet-A, and diesel surrogate fuels. Then, simulations of reacting spray of a bi-component m-xylene/ n-dodecane fule, and a four-component Jet-A surrogate fuel ( n-dodecane (C12H26), iso-cetane (C16H34), trans-decalin (C10H18) and toluene (C7H8)) were studied aided by skeleton chemical kinetic mechanisms available from the literature. The results of ignition delay time, lift-off length, radicals, and the mass fraction histories of fuel species were comprehensively used to assess the performance of relevant thermophysical and chemical sub-models. Two different chemical mechanisms were compared in detail to investigate the effect of the chemical kinetics model on the flame structures and spray characteristics. It has been found that the spray ignition of multi-component fuels is remarkably influenced by the chosen chemical kinetic mechanism and less affected by the droplet evaporation models.

Simulating Flame Lift-Off Characteristics of Diesel and Biodiesel Fuels Using Detailed Chemical-Kinetic Mechanisms and Large Eddy Simulation Turbulence Model

2012 ◽  
Vol 134 (3) ◽  
Author(s):  
Sibendu Som ◽  
Douglas E. Longman ◽  
Zhaoyu Luo ◽  
Max Plomer ◽  
Tianfeng Lu ◽  
...  
Keyword(s):  
Large Eddy Simulation ◽  
Turbulence Model ◽  
Turbulence Models ◽  
Chemical Kinetic ◽  
Spray Combustion ◽  
Eddy Simulation ◽  
Large Eddy ◽  
Kinetic Mechanisms ◽  
Lift Off ◽  
Biodiesel Fuels

Combustion in direct-injection diesel engines occurs in a lifted, turbulent diffusion flame mode. Numerous studies indicate that the combustion and emissions in such engines are strongly influenced by the lifted flame characteristics, which are in turn determined by fuel and air mixing in the upstream region of the lifted flame, and consequently by the liquid breakup and spray development processes. From a numerical standpoint, these spray combustion processes depend heavily on the choice of underlying spray, combustion, and turbulence models. The present numerical study investigates the influence of different chemical kinetic mechanisms for diesel and biodiesel fuels, as well as Reynolds-averaged Navier–Stokes (RANS) and large eddy simulation (LES) turbulence models on predicting flame lift-off lengths (LOLs) and ignition delays. Specifically, two chemical kinetic mechanisms for n-heptane (NHPT) and three for biodiesel surrogates are investigated. In addition, the renormalization group (RNG) k-ε (RANS) model is compared to the Smagorinsky based LES turbulence model. Using adaptive grid resolution, minimum grid sizes of 250 μm and 125 μm were obtained for the RANS and LES cases, respectively. Validations of these models were performed against experimental data from Sandia National Laboratories in a constant volume combustion chamber. Ignition delay and flame lift-off validations were performed at different ambient temperature conditions. The LES model predicts lower ignition delays and qualitatively better flame structures compared to the RNG k-ε model. The use of realistic chemistry and a ternary surrogate mixture, which consists of methyl decanoate, methyl nine-decenoate, and NHPT, results in better predicted LOLs and ignition delays. For diesel fuel though, only marginal improvements are observed by using larger size mechanisms. However, these improved predictions come at a significant increase in computational cost.

Simulating Flame Lift-Off Characteristics of Diesel and Biodiesel Fuels Using Detailed Chemical-Kinetic Mechanisms and LES Turbulence Model

2011 ◽  
Author(s):  
Sibendu Som ◽  
Douglas E. Longman ◽  
Zhaoyu Luo ◽  
Max Plomer ◽  
Tianfeng Lu ◽  
...  
Keyword(s):  
Turbulence Model ◽  
Turbulence Models ◽  
Chemical Kinetic ◽  
Upstream Region ◽  
Spray Combustion ◽  
Turbulent Diffusion Flame ◽  
Lifted Flame ◽  
Kinetic Mechanisms ◽  
Lift Off ◽  
Biodiesel Fuels

Combustion in direct-injection diesel engines occurs in a lifted, turbulent diffusion flame mode. Numerous studies indicate that the combustion and emissions in such engines are strongly influenced by the lifted flame characteristics, which are in turn determined by fuel and air mixing in the upstream region of the lifted flame, and consequently by the liquid breakup and spray development processes. From a numerical standpoint, these spray combustion processes depend heavily on the choice of underlying spray, combustion, and turbulence models. The present numerical study investigates the influence of different chemical kinetic mechanisms for diesel and biodiesel fuels, as well as Reynolds-averaged Navier-Stokes (RANS) and large eddy simulation (LES) turbulence models on predicting flame lift-off lengths (LOLs) and ignition delays. Specifically, two chemical kinetic mechanisms for n-heptane (NHPT) and three for biodiesel surrogates are investigated. In addition, the RNG k-ε (RANS) model is compared to the Smagorinsky based LES turbulence model. Using adaptive grid resolution, minimum grid sizes of 250 μm and 125 μm were obtained for the RANS and LES cases respectively. Validations of these models were performed against experimental data from Sandia National Laboratories in a constant volume combustion chamber. Ignition delay and flame lift-off validations were performed at different ambient temperature conditions. The LES model predicts lower ignition delays and qualitatively better flame structures compared to the RNG k-ε model. The use of realistic chemistry and a ternary surrogate mixture, which consists of methyl decanoate, methyl 9-decenoate, and NHPT, results in better predicted LOLs and ignition delays. For diesel fuel though, only marginal improvements are observed by using larger size mechanisms. However, these improved predictions come at a significant increase in computational cost.

scholarly journals Ignition Process and Flame Lift-Off Characteristics of dimethyl ether (DME) Reacting Spray

2021 ◽  
Vol 7 ◽  
Author(s):  
Khanh Duc Cung ◽  
Ahmed Abdul Moiz ◽  
Xiucheng Zhu ◽  
Seong-Young Lee
Keyword(s):  
Dimethyl Ether ◽  
Alternative Fuels ◽  
Chemical Properties ◽  
Injection Pressure ◽  
High Reactivity ◽  
Combustion Characteristic ◽  
Spray Combustion ◽  
Ignition Process ◽  
Compression Ignition ◽  
Lift Off

Advanced combustion systems that utilize different combustion modes and alternative fuels have significantly improved combustion performance and emissions compared to conventional diesel or spark-ignited combustions. As an alternative fuel, dimethyl ether (DME) has been receiving much attention as it runs effectively under low-temperature combustion (LTC) modes such as homogeneous charge compression ignition (HCCI) and reactivity control combustion ignition (RCCI). Under compression-ignition (CI), DME can be injected as liquid fuel into a hot chamber, resulting in a diesel-like spray/combustion characteristic. With its high fuel reactivity and unique chemical formula, DME ignites easily but produces almost smokeless combustion. In the current study, DME spray combustion under several different conditions of ambient temperature (Tamb = 750–1100 K), ambient density (ρamb = 14.8–30 kg/m3), oxygen concentration (O2 = 15–21%), and injection pressure (Pinj = 75–150 MPa) were studied. The results from both experiments (constant-volume combustion vessel) and numerical simulations were used to develop empirical correlations for ignition and lift-off length. Compared to diesel, the established correlation of DME shows a similar Arrhenius-type expression. Sensitivity studies show that Tamb and Pinj have a stronger effect on DME's ignition and combustion than other parameters. Finally, this study provides a simplified conceptual mechanism of DME reacting spray under high reactivity ambient (high Tamb, high O2) and LTC conditions. Finally, this paper discusses engine operating strategies using a non-conventional fuel such as DME with different reactivity and chemical properties.

Investigation of Biodiesel Combustion and Emissions Using Reduced Chemical Kinetics

2018 ◽  
Vol 140 (6) ◽  
Author(s):  
Aron P. Dobos ◽  
Allan T. Kirkpatrick
Keyword(s):  
Chemical Kinetic ◽  
Operational Parameters ◽  
Computationally Efficient ◽  
Compression Ignition Engine ◽  
Spray Structure ◽  
Kinetic Mechanisms ◽  
Lift Off ◽  
Dimensional Simulation ◽  
Complex Relationships ◽  
Biodiesel Fuels

This paper studies the differences in spray structure and emissions trends between diesel and biodiesel fuels in a compression ignition engine. A computationally efficient and predictive quasi-dimensional simulation model is combined with fuel-specific physical properties and chemical kinetic mechanisms to predict spray mixing, combustion, and emissions behavior. The results underscore the complex relationships between NOx emissions, operational parameters, and fuel chemistry and provide further evidence of a link between stoichiometry near the flame lift-off length and formation of NOx.

Numerical and Experimental Investigation on Combustion and Emission Characteristics of DME Fuel in a Compression Ignition Engine

2009 ◽  
Author(s):  
Bong Woo Ryu ◽  
In Mo Youn ◽  
Hyun Gu Roh ◽  
Sung Wook Park ◽  
Chang Sik Lee
Keyword(s):  
Chemical Properties ◽  
Kinetic Mechanism ◽  
Chemical Kinetic ◽  
Emission Characteristics ◽  
Emission Measurement ◽  
Compression Ignition Engine ◽  
Rate System ◽  
Visualization System ◽  
Kiva Code ◽  
Numerical Approaches

The characteristics of spray behavior and combustion of DME (dimethyl ether) were investigated using experimental and numerical approaches. For experiments, injection rates and macroscopic spray characteristics were investigated at various injection parameters by using an injection rate system and a spray visualization system. The combustion and emission characteristics were also obtained from the modified engine for DME fuel and emission measurement equipment. For numerical approaches, the combustion characteristics of DME fueled engine were predicted by a 3D-CFD code, the KIVA code coupled with the CHEMKIN (KIVA-CHEMKN) and spray behavior and evaporation were calculated by considering the thermo-chemical properties of DME. In order to calculate the fuel oxidation and emission formation such as NOx, a detailed chemical kinetic mechanism which was composed of 83 species and 360 reaction paths was considered. To simulate soot emission, two-step phenomenological model was applied. Both experimental and numerical results indicate that injection delay, ignition delay, and combustion duration of DME are shorter than that of diesel because of good evaporation and mixing characteristics. The pressure history predicted by the KIVA code agrees well with the measurements from the test engine. The amount of NOx emission was predicted by the reduced NOx mechanism shows good agreements to the experiments.

scholarly journals Model Comparisons of Flow and Chemical Kinetic Mechanisms for Methane–Air Combustion for Engineering Applications

2021 ◽  
Vol 11 (9) ◽  
pp. 4107
Author(s):  
Di He ◽  
Yusong Yu ◽  
Yucheng Kuang ◽  
Chaojun Wang
Keyword(s):  
Experimental Data ◽  
Mixture Fraction ◽  
Radiation Heat Transfer ◽  
Kinetic Mechanism ◽  
Reynolds Stress Model ◽  
Chemical Kinetic ◽  
Transfer Model ◽  
Molecular Mixing ◽  
Jet Flame ◽  
Kinetic Mechanisms

The reasonably accurate numerical simulation of methane–air combustion is important for engineering purposes. In the present work, the validations of sub-models were carried out on a laboratory-scale turbulent jet flame, Sandia Flame D, in comparison with experimental data. The eddy dissipation concept (EDC), which assumes that the molecular mixing and subsequent combustion occur in the fine structures, was used for the turbulence–chemistry interaction. The standard k-ε model (SKE) with the standard or the changed model constant C1ε, the realizable k-ε model (RKE), the shear-stress transport k-ω model (SST), and the Reynolds stress model (RSM) were compared with the detailed chemical kinetic mechanism of GRI-Mech 3.0. Different reaction treatments for the methane–air combustion were also validated with the available experimental data from the literature. In general, there were good agreements between predictions and measurements, which gave a good indication of the adequacy and accuracy of the method and its further applications for industry-scale turbulent combustion simulations. The differences between predictions and measured data might have come from the simplifications of the boundary settings, the turbulence model, the turbulence–reaction interaction, and the radiation heat transfer model. For engineering predictions of methane–air combustion, the mixture fraction probability density function (PDF) model for the partially premixed combustion with RSM is recommended due to its relatively low simulation expenses, acceptable accuracy predictions, and quantitatively good agreement with the experiments.

scholarly journals Formation of secondary aerosols over Europe: comparison of two gas-phase chemical mechanisms

2011 ◽  
Vol 11 (2) ◽  
pp. 583-598 ◽  
Author(s):  
Y. Kim ◽  
K. Sartelet ◽  
C. Seigneur
Keyword(s):  
Gas Phase ◽  
Organic Aerosols ◽  
Kinetic Mechanism ◽  
Chemical Kinetic ◽  
Chemical Mechanisms ◽  
Kinetic Mechanisms ◽  
Chemical Kinetic Mechanism ◽  
The Impact ◽  
Phase Chemical ◽  
Inorganic And Organic

Abstract. The impact of two recent gas-phase chemical kinetic mechanisms (CB05 and RACM2) on the formation of secondary inorganic and organic aerosols is compared for simulations of PM2.5 over Europe between 15 July and 15 August 2001. The host chemistry transport model is Polair3D of the Polyphemus air-quality platform. Particulate matter is modeled with a sectional aerosol model (SIREAM), which is coupled to the thermodynamic model ISORROPIA for inorganic species and to a module (MAEC) that treats both hydrophobic and hydrophilic species for secondary organic aerosol (SOA). Modifications are made to the gas-phase chemical mechanisms to handle the formation of SOA. In order to isolate the effect of the original chemical mechanisms on PM formation, the addition of reactions and chemical species needed for SOA formation was harmonized to the extent possible between the two gas-phase chemical mechanisms. Model performance is satisfactory with both mechanisms for speciated PM2.5. The monthly-mean difference of the concentration of PM2.5 is less than 1 μg m−3 (6%) over the entire domain. Secondary chemical components of PM2.5 include sulfate, nitrate, ammonium and organic aerosols, and the chemical composition of PM2.5 is not significantly different between the two mechanisms. Monthly-mean concentrations of inorganic aerosol are higher with RACM2 than with CB05 (+16% for sulfate, +11% for nitrate, and +10% for ammonium), whereas the concentrations of organic aerosols are slightly higher with CB05 than with RACM2 (+22% for anthropogenic SOA and +1% for biogenic SOA). Differences in the inorganic and organic aerosols result primarily from differences in oxidant concentrations (OH, O3 and NO3). Nitrate formation tends to be HNO3-limited over land and differences in the concentrations of nitrate are due to differences in concentration of HNO3. Differences in aerosols formed from aromatic SVOC are due to different aromatic oxidation between CB05 and RACM2. The aromatic oxidation in CB05 leads to more cresol formation, which then leads to more SOA. Differences in the aromatic aerosols would be significantly reduced with the recent CB05-TU mechanism for toluene oxidation. Differences in the biogenic aerosols are due to different oxidant concentrations (monoterpenes) and different particulate organic mass concentrations affecting the gas-particle partitioning of SOA (isoprene). These results show that the formulation of a gas-phase chemical kinetic mechanism for ozone can have significant direct (e.g., cresol formation) and indirect (e.g., oxidant levels) effects on PM formation. Furthermore, the incorporation of SOA into an existing gas-phase chemical kinetic mechanism requires the addition of reactions and product species, which should be conducted carefully to preserve the original mechanism design and reflect current knowledge of SOA formation processes (e.g., NOx dependence of some SOA yields). The development of chemical kinetic mechanisms, which offer sufficient detail for both oxidant and SOA formation is recommended.

Turbulent Spray Combustion Modeling Using Various Kinetic Solvers and Turbulence Models

2018 ◽  
Vol 140 (12) ◽  
Author(s):  
J. A. Piehl ◽  
O. Samimi Abianeh ◽  
A. Goyal ◽  
L. Bravo
Keyword(s):  
Turbulence Models ◽  
Dynamic Structure ◽  
Kinetic Mechanism ◽  
Measured Data ◽  
Spray Combustion ◽  
Gas Temperature ◽  
Fine Mesh ◽  
Turbulent Spray Combustion ◽  
Turbulent Spray ◽  
Lift Off

Turbulent spray combustion of n-dodecane was modeled at relevant engine conditions using two combustion models (direct integration of chemistry (DIC) and flamelet generated manifolds (FGM)) and multifidelity turbulence models (dynamic structure large eddy simulation (LES) and renormalization group (RNG) Reynolds-averaged Naiver–Stokes (RANS)). The main objective of this work is to study the effect of various combustion and turbulence models on spray behavior and quantify these effects. To reach these objectives, a recently developed kinetic mechanism and well-established spray models were utilized for the three-dimensional turbulent spray simulation at various combustion chamber initial gas temperature and pressure conditions. Fine mesh with a size of 31 μm was utilized to resolve small eddies in the periphery of the spray. In addition, a new methodology for mesh generation was proposed and investigated to simulate the measured data fluctuation in the CFD domain. The pressure-based ignition delay, flame lift-off length (LOL), species concentrations, spray, and jet penetrations were modeled and compared with measured data. Differences were observed between various combustion and turbulence models in predicting the spray characteristics. However, these differences are within the uncertainties, error, and variations of the measured data.

scholarly journals Modelling of Self-Ignition in Spark-Ignition Engine Using Reduced Chemical Kinetics for Gasoline Surrogates

Fluids ◽  
2019 ◽  
Vol 4 (3) ◽  
pp. 157 ◽  
Author(s):  
Ahmed Faraz Khan ◽  
Philip John Roberts ◽  
Alexey A. Burluka
Keyword(s):  
Chemical Kinetics ◽  
Octane Number ◽  
Kinetic Mechanism ◽  
Spark Ignition ◽  
Chemical Kinetic ◽  
Spark Ignition Engine ◽  
Detailed Chemical Kinetics ◽  
Kinetic Predictions ◽  
Kinetic Mechanisms

A numerical and experimental investigation in to the role of gasoline surrogates and their reduced chemical kinetic mechanisms in spark ignition (SI) engine knocking has been carried out. In order to predict autoignition of gasoline in a spark ignition engine three reduced chemical kinetic mechanisms have been coupled with quasi-dimensional thermodynamic modelling approach. The modelling was supported by measurements of the knocking tendencies of three fuels of very different compositions yet an equivalent Research Octane Number (RON) of 90 (ULG90, PRF90 and 71.5% by volume toluene blended with n-heptane) as well as iso-octane. The experimental knock onsets provided a benchmark for the chemical kinetic predictions of autoignition and also highlighted the limitations of characterisation of the knock resistance of a gasoline in terms of the Research and Motoring octane numbers and the role of these parameters in surrogate formulation. Two approaches used to optimise the surrogate composition have been discussed and possible surrogates for ULG90 have been formulated and numerically studied. A discussion has also been made on the various surrogates from the literature which have been tested in shock tube and rapid compression machines for their autoignition times and are a source of chemical kinetic mechanism validation. The differences in the knock onsets of the tested fuels have been explained by modelling their reactivity using semi-detailed chemical kinetics. Through this work, the weaknesses and challenges of autoignition modelling in SI engines through gasoline surrogate chemical kinetics have been highlighted. Adequacy of a surrogate in simulating the autoignition behaviour of gasoline has also been investigated as it is more important for the surrogate to have the same reactivity as the gasoline at all engine relevant p − T conditions than having the same RON and Motored Octane Number (MON).

Sign in / Sign up

Export Citation Format

Share Document