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Autore: Grafiati
Pubblicato: 8 giugno 2024

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1

Dai, Qian, e Hua Ye Guan. "A New Skeletal Chemical Kinetic Mechanism of Ethanol Combustion for HCCI Engine Simulation". Advanced Materials Research 614-615 (dicembre 2012): 381–84. http://dx.doi.org/10.4028/www.scientific.net/amr.614-615.381.

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According to the detailed chemical kinetic mechanism of ethanol proposed by the U．S．Lawrence Livermore Laboratory, this paper analyzes the main approach of ethanol oxidation. Based on the detailed chemical kinetics mechanism, a skeletal chemical reaction mechanism is presented by reaction path analysis．Thus a simplified model is constructed, which consists of 26 species and 26 reactions．And then the comparative studies were given between the simplified model and the detailed model．The simulation results show that simplified model and detailed model have good consistency.
2

PETROVA, M., e F. WILLIAMS. "A small detailed chemical-kinetic mechanism for hydrocarbon combustion". Combustion and Flame 144, n. 3 (febbraio 2006): 526–44. http://dx.doi.org/10.1016/j.combustflame.2005.07.016.

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3

Herbinet, Olivier, William J. Pitz e Charles K. Westbrook. "Detailed chemical kinetic oxidation mechanism for a biodiesel surrogate". Combustion and Flame 154, n. 3 (agosto 2008): 507–28. http://dx.doi.org/10.1016/j.combustflame.2008.03.003.

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4

Bunev, V. A., e A. P. Senachin. "Numerical Simulation of Hydrogen Oxidation at High Pressures Using Global Kinetics". Izvestiya of Altai State University, n. 1(123) (18 marzo 2022): 83–88. http://dx.doi.org/10.14258/izvasu(2022)1-13.

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This paper has developed and presented a new equation for the global kinetics (macrokinetics) of hydrogen oxidation at high pressures. It is based on equations for calculations of the self-ignition processes of hydrogen-air mixtures in homogeneous chemical reactors using the equations of the detailed kinetic mechanism. The choice of a detailed kinetic mechanism that describes the processes at high pressures well enough is based on a comparative analysis of a significant number of references, some of which are given in the paper. Various detailed kinetic mechanisms are compared by testing the processes of hydrogen selfignition in idealized homogeneous reactors of constant volume and constant pressure using numerical modeling of a system of ordinary differential equations describing the processes of self-ignition of hydrogen. The resulting macrokinetics equation describes the rate of hydrogen oxidation processes which, in the alternative case of a detailed kinetic mechanism, must be modeled using several dozen differential equations. The new equation of hydrogen macrokinetics is intended for the numerical simulation of physicochemical processes in developing new technologies and energy devices.
5

Schmidt, Marleen, Celina Anne Kathrin Eberl, Sascha Jacobs, Torsten Methling, Andreas Huber e Markus Köhler. "Automatic Extension of a Semi-Detailed Synthetic Fuel Reaction Mechanism". Energies 17, n. 5 (20 febbraio 2024): 999. http://dx.doi.org/10.3390/en17050999.

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To identify promising sustainable fuels, e.g., to select novel synthetic fuels with the greatest impact on minimizing global warming, new methods for rapid and economical technical fuel assessment are urgently needed. Here, numerical models that are capable of predicting technical key data quickly and without experimental setup are necessary. One method is the use of chemical kinetic models, which are able to predict the technical key parameters related to combustion behavior. For a rapid technical fuel assessment, these chemical kinetic models need to be validated for new fuel components and for different temperature and pressure ranges. This work presents a new approach to extend the existing semi-detailed chemical kinetic models. For the application of the approach, the semi-detailed reaction mechanism DLR Concise was selected and extended for the low temperature combustion modeling of n-heptane and isooctane. The open-source software reaction mechanism generator (RMG) was used for this extension. Furthermore, an optimization of the merged chemical kinetic model with the linear transformation model (linTM) was conducted in order to improve the reproducibility of ignition delay times. The improvement of the predictive performance of ignition delay times at low temperatures for both species was successfully demonstrated. Therefore, this approach can be used to quickly add new species or reaction pathways to an existing semi-detailed reaction mechanism to enable a model-based technical fuel assessment for the early identification of promising fuels.
6

Naik, Chitralkumar V., Karthik V. Puduppakkam, Abhijit Modak, Ellen Meeks, Yang L. Wang, Qiyao Feng e Theodore T. Tsotsis. "Detailed chemical kinetic mechanism for surrogates of alternative jet fuels". Combustion and Flame 158, n. 3 (marzo 2011): 434–45. http://dx.doi.org/10.1016/j.combustflame.2010.09.016.

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7

Zettervall, Niklas, Christer Fureby e Elna J. K. Nilsson. "Reduced Chemical Kinetic Reaction Mechanism for Dimethyl Ether-Air Combustion". Fuels 2, n. 3 (25 agosto 2021): 323–44. http://dx.doi.org/10.3390/fuels2030019.

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Development and validation of a new reduced dimethyl ether-air (DME) reaction mechanism is presented. The mechanism was developed using a modular approach that has previously been applied to several alkane and alkene fuels, and the present work pioneers the use of the modular methodology, with its underlying H/C1/O base mechanism, on an oxygenated fuel. The development methodology uses a well-characterized H/C1/O base mechanism coupled to a reduced set of fuel and intermediate product submechanisms. The mechanism for DME presented in this work includes 30 species and 69 irreversible reactions. When used in combustion simulation the mechanism accurately reproduced key combustion characteristics and the small size enables use in computationally demanding Large Eddy Simulations (LES) and Direct Numerical Simulations (DNS). It has been developed to accurately predict, among other parameters, laminar burning velocity and ignition delay times, including the negative temperature regime. The evaluation of the mechanism and comparison to experimental data and several detailed and reduced mechanisms covers a wide range of conditions with respect to temperature, pressure and fuel-to-air ratio. There is good agreement with experimental data and the detailed reference mechanisms at all investigated conditions. The mechanism uses fewer reactions than any previously presented DME-air mechanism, without losing in predictability.
8

Miyoshi, Akira. "OS3-1 KUCRS - Detailed Kinetic Mechanism Generator for Versatile Fuel Components and Mixtures(OS3 Application of chemical kinetics to combustion modeling,Organized Session Papers)". Proceedings of the International symposium on diagnostics and modeling of combustion in internal combustion engines 2012.8 (2012): 116–21. http://dx.doi.org/10.1299/jmsesdm.2012.8.116.

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9

Bykov, V., V. V. Gubernov e U. Maas. "Mechanisms performance and pressure dependence of hydrogen/air burner-stabilized flames". Mathematical Modelling of Natural Phenomena 13, n. 6 (2018): 51. http://dx.doi.org/10.1051/mmnp/2018046.

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The kinetic mechanism of hydrogen combustion is the most investigated combustion system. This is due to extreme importance of the mechanism for combustion processes, i.e. it is present as a sub-mechanism in all mechanisms for hydrocarbon combustion systems. Therefore, detailed aspects of hydrogen flames are still under active investigations, e.g. under elevated pressure, under conditions of different heat losses intensities and local equivalence ratios etc. For this purpose, the burner stabilized flame configuration is an efficient tool to study different aspects of chemical kinetics by varying the stand-off distance, pressure, temperature of the burner and mixture compositions. In the present work, a flat porous plug burner flame configuration is revisited. A hydrogen/air combustion system is considered with detailed molecular transport including thermo-diffusion and with 8 different chemical reaction mechanisms. Detailed numerical investigations are performed to single out the role of chemical kinetics on the loss of stability and on the dynamics of the flame oscillations. As a main outcome, it was found/demonstrated that the results of critical values, e.g. critical mass flow rate, weighted frequency of oscillations and blow-off velocity, with increasing the pressure scatter almost randomly. Thus, these parameters can be considered as independent and can be used to improve and to validate the mechanisms of chemical kinetics for the unsteady dynamics.
10

Karra, Sankaram B., e Selim M. Senkan. "A detailed chemical kinetic mechanism for the oxidative pyrolysis of chloromethane". Industrial & Engineering Chemistry Research 27, n. 7 (luglio 1988): 1163–68. http://dx.doi.org/10.1021/ie00079a013.

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11

Hamdane, S., Y. Rezgui e M. Guemini. "A detailed chemical kinetic mechanism for methanol combustion in laminar flames". Kinetics and Catalysis 53, n. 6 (novembre 2012): 648–64. http://dx.doi.org/10.1134/s0023158412060055.

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12

Ennetta, Ridha, Mohamed Hamdi e Rachid Said. "Comparison of different chemical kinetic mechanisms of methane combustion in an internal combustion engine configuration". Thermal Science 12, n. 1 (2008): 43–51. http://dx.doi.org/10.2298/tsci0801043e.

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Three chemical kinetic mechanisms of methane combustion were tested and compared using the internal combustion engine model of Chemkin 4.02 [1]: one-step global reaction mechanism, four-step mechanism, and the standard detailed scheme GRIMECH 3.0. This study shows good concordances, especially between the four-step and the detailed mechanisms in the prediction of temperature and main species profiles. But reduced schemes were incapables to predict pollutant emissions in an internal combustion engine. The four-step mechanism can only predict CO emissions but without good agreement.
13

Curran, Henry J. "Developing detailed chemical kinetic mechanisms for fuel combustion". Proceedings of the Combustion Institute 37, n. 1 (2019): 57–81. http://dx.doi.org/10.1016/j.proci.2018.06.054.

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14

Poon, Hiew Mun, Hoon Kiat Ng, Su Yin Gan, Kar Mun Pang e Jesper Schramm. "Chemical Kinetic Mechanism Reduction Scheme for Diesel Fuel Surrogate". Applied Mechanics and Materials 541-542 (marzo 2014): 1006–10. http://dx.doi.org/10.4028/www.scientific.net/amm.541-542.1006.

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In this study, performance of the DRG-based chemical kinetic mechanism reduction techniques was evaluated using a diesel fuel surrogate model, which is the n-hexadecane mechanism. Following that, a new mechanism reduction scheme was developed to generate a reduced mechanism which is suitable to be applied in diesel engine applications.As a result, areduced mechanism with 49 species and 97 elementary reactions was successfully derived from the detailed mechanismwithan overall 97% reduction in species number and computational runtime in zero-dimensional closed homogeneous batch reactor simulations. After that, the reduced n-hexadecane mechanism was applied to simulate spray combustion in a constant volume bomb using OpenFOAM software. Results show that n-hexadecane alone is inappropriate to be employed as a single-component diesel surrogate as its high cetane number has resulted in advanced ignition timing. This agrees with recent study andthus fuel blending is suggested in order to match the diesel fuel kinetics and compositions.
15

Zhang, Defu, Fang Wang, Yiqiang Pei, Jiankun Yang, Dayang An e Hongbin Hao. "Combustion Characteristics of N-Butanol/N-Heptane Blend Using Reduced Chemical Kinetic Mechanism". Energies 16, n. 12 (16 giugno 2023): 4768. http://dx.doi.org/10.3390/en16124768.

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The detailed mechanisms of n-heptane and n-butanol were reduced for the target condition of ignition delay time using the direct relationship diagram method based on error transfer, the direct relationship diagram method based on coupling error transfer and sensitivity analysis, and the total material sensitivity analysis method. The reduced n-heptane (132 species and 585 reactions) and n-butanol (82 species and 383 reactions) were used to verify the ignition delay time and concentrations of the major species, respectively. The results showed that the reduced mechanism has a good prediction ability for the ignition delay time. The predicted mole fraction results of the major species were in good agreement. These reduced mechanisms were combined to finally construct a reduced mechanism for the n-heptane/butanol fuel mixture, which included 166 species and 746 reactions. Finally, the reduced mechanism was used to simulate the HCCI combustion mode, and the results showed that the reduced mechanism can better predict the ignition and combustion timings of HCCI under different conditions and maintain the ignition and combustion characteristics of the detailed mechanism; this indicates that the mechanism model constructed in this study is reliable.
16

Herbinet, Olivier, William J. Pitz e Charles K. Westbrook. "Detailed chemical kinetic mechanism for the oxidation of biodiesel fuels blend surrogate". Combustion and Flame 157, n. 5 (maggio 2010): 893–908. http://dx.doi.org/10.1016/j.combustflame.2009.10.013.

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17

Ehrhardt, Jordan, Julien Glorian, Léo Courty, Barbara Baschung e Philippe Gillard. "Detailed kinetic mechanism for nitrocellulose low temperature decomposition". Combustion and Flame 258 (dicembre 2023): 113057. http://dx.doi.org/10.1016/j.combustflame.2023.113057.

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18

Xia, Xiaoqiao. "Reduced Chemical Kinetic Models of DME Based on Variance Filtering Method". Applied Science and Innovative Research 8, n. 1 (26 febbraio 2024): p127. http://dx.doi.org/10.22158/asir.v8n1p127.

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Based on the variance value of each species concentration during the combustion process, a new chemical mechanism reduction method is proposed. The data sets which are the molar concentration of each species are generated based on numerical results of zero-dimensional homogeneous ignition process using detailed chemical kinetic mechanisms under various operating conditions. By calculating and analyzing the variance value of each species concentration during the combustion process to determine the contribution of each species to the combustion process, and by selecting a suitable threshold value to determine whether the species and elementary reactions are removed or not. The skeletal mechanisms of DME generated by using the present VFM method are compared to those generated by the path flux analysis (PFA) method and the detailed mechanism. The comparisons of the temperature and the concentration of important species showed that with either the same or significantly smaller number of species, the skeletal mechanisms generated by the present VFM method are more accurate than that of PFA in a broad range of initial pressures, temperatures and equivalence ratios. In addition, the reduction speed of VFM is one orders of magnitude faster than that of PFA.
19

Fisher, E. M., W. J. Pitz, H. J. Curran e C. K. Westbrook. "Detailed chemical kinetic mechanisms for combustion of oxygenated fuels". Proceedings of the Combustion Institute 28, n. 2 (gennaio 2000): 1579–86. http://dx.doi.org/10.1016/s0082-0784(00)80555-x.

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20

Naik, C. V., C. K. Westbrook, O. Herbinet, W. J. Pitz e M. Mehl. "Detailed chemical kinetic reaction mechanism for biodiesel components methyl stearate and methyl oleate". Proceedings of the Combustion Institute 33, n. 1 (2011): 383–89. http://dx.doi.org/10.1016/j.proci.2010.05.007.

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21

Cowart, J. S., J. C. Keck, J. B. Heywood, C. K. Westbrook e W. J. Pitz. "Engine knock predictions using a fully-detailed and a reduced chemical kinetic mechanism". Symposium (International) on Combustion 23, n. 1 (gennaio 1991): 1055–62. http://dx.doi.org/10.1016/s0082-0784(06)80364-4.

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22

Bloss, C., V. Wagner, M. E. Jenkin, R. Volkamer, W. J. Bloss, J. D. Lee, D. E. Heard et al. "Development of a detailed chemical mechanism (MCMv3.1) for the atmospheric oxidation of aromatic hydrocarbons". Atmospheric Chemistry and Physics Discussions 4, n. 5 (24 settembre 2004): 5733–88. http://dx.doi.org/10.5194/acpd-4-5733-2004.

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Abstract. The Master Chemical Mechanism has been updated from MCMv3 to MCMv3.1 in order to take into account recent improvements in the understanding of aromatic photo-oxidation. Newly available kinetic and product data from the literature has been incorporated into the mechanism. In particular, the degradation mechanisms for hydroxyarenes have been revised following the observation of high yields of ring-retained products, and product studies of aromatic oxidation under relatively low NOx conditions have provided new information on the branching ratios to first generation products. Experiments have been carried out at the European Photoreactor (EUPHORE) to investigate key subsets of the toluene system. These results have been used to test our understanding of toluene oxidation, and where possible, refine the degradation mechanisms. The evaluation of MCMv3 and MCMv3.1 using data on benzene, toluene, p-xylene and 1,3,5-trimethylbenzene photosmog systems is described in a companion paper, and significant model shortcomings are identified. Ideas for additional modifications to the mechanisms, and for future experiments to further our knowledge of the details of aromatic photo-oxidation are discussed.
23

Bloss, C., V. Wagner, M. E. Jenkin, R. Volkamer, W. J. Bloss, J. D. Lee, D. E. Heard et al. "Development of a detailed chemical mechanism (MCMv3.1) for the atmospheric oxidation of aromatic hydrocarbons". Atmospheric Chemistry and Physics 5, n. 3 (1 marzo 2005): 641–64. http://dx.doi.org/10.5194/acp-5-641-2005.

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Abstract. The Master Chemical Mechanism has been updated from MCMv3 to MCMv3.1 in order to take into account recent improvements in the understanding of aromatic photo-oxidation. Newly available kinetic and product data from the literature have been incorporated into the mechanism. In particular, the degradation mechanisms for hydroxyarenes have been revised following the observation of high yields of ring-retained products, and product studies of aromatic oxidation under relatively low NOx conditions have provided new information on the branching ratios to first generation products. Experiments have been carried out at the European Photoreactor (EUPHORE) to investigate key subsets of the toluene system. These results have been used to test our understanding of toluene oxidation, and, where possible, refine the degradation mechanisms. The evaluation of MCMv3 and MCMv3.1 using data on benzene, toluene, p-xylene and 1,3,5-trimethylbenzene photosmog systems is described in a companion paper, and significant model shortcomings are identified. Ideas for additional modifications to the mechanisms, and for future experiments to further our knowledge of the details of aromatic photo-oxidation are discussed.
24

Zettervall, Niklas, Christer Fureby e Elna J. K. Nilsson. "Evaluation of Chemical Kinetic Mechanisms for Methane Combustion: A Review from a CFD Perspective". Fuels 2, n. 2 (24 maggio 2021): 210–40. http://dx.doi.org/10.3390/fuels2020013.

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Methane is an important fuel for gas turbine and gas engine combustion, and the most common fuel in fundamental combustion studies. As Computational Fluid Dynamics (CFD) modeling of combustion becomes increasingly important, so do chemical kinetic mechanisms for methane combustion. Kinetic mechanisms of different complexity exist, and the aim of this study is to review commonly used detailed, reduced, and global mechanisms of importance for CFD of methane combustion. In this review, procedures of relevance to model development are outlined. Simulations of zero and one-dimensional configurations have been performed over a wide range of conditions, including addition of H2, CO2 and H2O, and the results are used in a final recommendation about the use of the different mechanisms. The aim of this review is to put focus on the importance of an informed choice of kinetic mechanism to obtain accurate results at a reasonable computational cost. It is shown that for flame simulations, a reduced mechanism with only 42 irreversible reactions gives excellent agreement with experimental data, using only 5% of the computational time as compared to the widely used GRI-Mech 3.0. The reduced mechanisms are highly suitable for flame simulations, while for ignition they tend to react too slow, giving longer than expected ignition delay time. For combustible mixtures with addition of hydrogen, carbon dioxide, or water, the detailed as well as reduced mechanisms generally show as good performance as for the corresponding simulations of pure methane/air mixtures.
25

Roy, Shrabanti, e Omid Askari. "A New Detailed Ethanol Kinetic Mechanism at Engine-Relevant Conditions". Energy & Fuels 34, n. 3 (17 gennaio 2020): 3691–708. http://dx.doi.org/10.1021/acs.energyfuels.9b03314.

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26

Skjøth-Rasmussen, M. S., O. Holm-Christensen, M. Østberg, T. S. Christensen, T. Johannessen, A. D. Jensen, P. Glarborg e H. Livbjerg. "Post-processing of detailed chemical kinetic mechanisms onto CFD simulations". Computers & Chemical Engineering 28, n. 11 (ottobre 2004): 2351–61. http://dx.doi.org/10.1016/j.compchemeng.2004.05.001.

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27

Khan, Ahmed Faraz, Philip John Roberts e Alexey A. Burluka. "Modelling of Self-Ignition in Spark-Ignition Engine Using Reduced Chemical Kinetics for Gasoline Surrogates". Fluids 4, n. 3 (17 agosto 2019): 157. http://dx.doi.org/10.3390/fluids4030157.

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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).
28

Izato, Yu-ichiro, Kento Shiota e Atsumi Miyake. "Condensed-phase pyrolysis mechanism of ammonium nitrate based on detailed kinetic model". Journal of Analytical and Applied Pyrolysis 143 (ottobre 2019): 104671. http://dx.doi.org/10.1016/j.jaap.2019.104671.

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Lee, Ki-Yong. "Development of a Detailed Chemical Kinetic Reaction Mechanism of Surrogate Mixtures for Gasoline Fuel". Transactions of the Korean Society of Mechanical Engineers B 33, n. 1 (1 gennaio 2009): 46–52. http://dx.doi.org/10.3795/ksme-b.2009.33.1.46.

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Chan, S. "Structure and extinction of methane-air flamelet with radiation and detailed chemical kinetic mechanism". Combustion and Flame 112, n. 3 (febbraio 1998): 445–56. http://dx.doi.org/10.1016/s0010-2180(97)00133-8.

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31

Kong, S. C., e R. D. Reitz. "Use of Detailed Chemical Kinetics to Study HCCI Engine Combustion With Consideration of Turbulent Mixing Effects". Journal of Engineering for Gas Turbines and Power 124, n. 3 (19 giugno 2002): 702–7. http://dx.doi.org/10.1115/1.1413766.

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Detailed chemical kinetics was used in an engine CFD code to study the combustion process in HCCI engines. The CHEMKIN code was implemented in KIVA such that the chemistry and flow solutions were coupled. The reaction mechanism consists of hundreds of reactions and species and is derived from fundamental flame chemistry. Effects of turbulent mixing on the reaction rates were also considered. The results show that the present KIVA/CHEMKIN model is able to simulate the ignition and combustion process in three different HCCI engines including a CFR engine and two modified heavy-duty diesel engines. Ignition timings were predicted correctly over a wide range of engine conditions without the need to adjust any kinetic constants. However, it was found that the use of chemical kinetics alone was not sufficient to accurately simulate the overall combustion rate. The effects of turbulent mixing on the reaction rates need to be considered to correctly simulate the combustion and heat release rates.
32

Song, Ling Jun, e Xing Hu Li. "Mechanism Reduction of Hydrogen Production from Dimethyl Ether Partial Oxidation by Plasma Reforming". Applied Mechanics and Materials 341-342 (luglio 2013): 278–82. http://dx.doi.org/10.4028/www.scientific.net/amm.341-342.278.

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Chemical reaction kinetic model of hydrogen production from DME partial oxidation by plasma reforming was found. Mole fractions of main products of DME partial oxidation by spark plasma as the function of inlet gas flow rate were calculated at atmospheric pressure and ambient temperature. Comparing the results of calculation and experiment, the model was proved to be correct. The mechanism research was done by the method of sensitivity analysis and rate of production. The reduced mechanism which includes 16 species and 13 radical reactions was done. The calculation results of reduced mechanism and detailed mechanism were close. The result shows that the reduced mechanism can be used in chemical reaction kinetic calculation of hydrogen production from DME partial oxidation by spark plasma reforming.
33

Brübach, Lucas, Daniel Hodonj, Linus Biffar e Peter Pfeifer. "Detailed Kinetic Modeling of CO2-Based Fischer–Tropsch Synthesis". Catalysts 12, n. 6 (9 giugno 2022): 630. http://dx.doi.org/10.3390/catal12060630.

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The direct hydrogenation of CO2 to long-chain hydrocarbons, so called CO2-based Fischer–Tropsch synthesis (FTS), is a viable future production route for various hydrocarbons used in the chemical industry or fuel applications. The detailed modeling of the reactant consumption and product distribution is very important for further process improvements but has gained only limited attention so far. We adapted proven modeling approaches from the traditional FTS and developed a detailed kinetic model for the CO2-FTS based on experiments with an Fe based catalyst in a lab-scale tubular reactor. The model is based on a direct CO2 dissociation mechanism for the reverse water gas shift and the alkyl mechanism with an H-assisted CO dissociation step for the FTS. The model is able to predict the reactant consumption, as well as the hydrocarbon distribution, reliably within the experimental range studied (10 bar, 280–320 °C, 900–120,000 mLN h−1 g−1 and H2/CO2 molar inlet ratios of 2–4) and demonstrates the applicability of traditional FTS models for the CO2-based synthesis. Peculiarities of the fractions of individual hydrocarbon classes (1-alkenes, n-alkanes, and iso-alkenes) are accounted for with chain-length-dependent kinetic parameters for branching and dissociative desorption. However, the reliable modeling of class fractions for high carbon number products (>C12) remains a challenge not only from a modeling perspective but also from product collection and analysis.
34

D.-T. Nguyen, Thi, Nhung Pham, Tam V.-T. Mai, Hoang Minh Nguyen e Lam K. Huynh. "Detailed kinetic mechanism of thermal decomposition of furyl radicals: Theoretical insights". Fuel 288 (marzo 2021): 119699. http://dx.doi.org/10.1016/j.fuel.2020.119699.

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35

Westbrook, C. K., C. V. Naik, O. Herbinet, W. J. Pitz, M. Mehl, S. M. Sarathy e H. J. Curran. "Detailed chemical kinetic reaction mechanisms for soy and rapeseed biodiesel fuels". Combustion and Flame 158, n. 4 (aprile 2011): 742–55. http://dx.doi.org/10.1016/j.combustflame.2010.10.020.

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36

Saxena, Priyank, e Forman A. Williams. "Testing a small detailed chemical-kinetic mechanism for the combustion of hydrogen and carbon monoxide". Combustion and Flame 145, n. 1-2 (aprile 2006): 316–23. http://dx.doi.org/10.1016/j.combustflame.2005.10.004.

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37

Li, Wei, Tiemin Xuan, Qian Wang e Liming Dai. "A novel object-oriented directed path screening method for reduction of detailed chemical kinetic mechanism". Combustion and Flame 251 (maggio 2023): 112727. http://dx.doi.org/10.1016/j.combustflame.2023.112727.

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38

Saraee, Hossein S., Kevin J. Hughes e Mohamed Pourkashanian. "Construction of a Small-Sized Simplified Chemical Kinetics Model for the Simulation of n-Propylcyclohexane Combustion Properties". Energies 17, n. 5 (25 febbraio 2024): 1103. http://dx.doi.org/10.3390/en17051103.

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Abstract (sommario):
The development of a compact mechanism has made a great contribution to work on the combustion of hydrocarbon species and facilitates the investigations on chemical kinetics and computational fluid dynamics (CFD) studies. N-propylcyclohexane (NPCH) is one of the important components for jet, diesel, and gasoline fuels which needs a reliable compact reaction kinetics mechanism. This study aims to investigate the construction of a well-validated mechanism for NPCH with a simplified chemical kinetics model that delivers a good prediction ability for the key combustion parameters in a wide range of conditions (temperatures, pressures, and equivalence rates). The NPCH reaction kinetic mechanism was constructed with the aid of a coupling process, simplification process, rate modification, and a combination of standard reduction methods. The model includes a simplified sub-mechanism with 16 species and 58 reactions and a semi-detailed core mechanism with 56 species and 390 reactions. Two key parameters including ignition delay time and laminar flame speed are simulated by the use of ANSYS Chemkin-Pro. The simulation results for these parameters are validated against the available data in the literature, and the results show a good agreement compared to the experimental data over a wide range of conditions covering low to high temperatures at different pressures and equivalence ratios.
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Mularski, Jakub, e Norbert Modliński. "Impact of Chemistry–Turbulence Interaction Modeling Approach on the CFD Simulations of Entrained Flow Coal Gasification". Energies 13, n. 23 (7 dicembre 2020): 6467. http://dx.doi.org/10.3390/en13236467.

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This paper examines the impact of different chemistry–turbulence interaction approaches on the accuracy of simulations of coal gasification in entrained flow reactors. Infinitely fast chemistry is compared with the eddy dissipation concept considering the influence of turbulence on chemical reactions. Additionally, ideal plug flow reactor study and perfectly stirred reactor study are carried out to estimate the accuracy of chosen simplified chemical kinetic schemes in comparison with two detailed mechanisms. The most accurate global approach and the detailed one are further implemented in the computational fluid dynamics (CFD) code. Special attention is paid to the water–gas shift reaction, which is found to have the key impact on the final gas composition. Three different reactors are examined: a pilot-scale Mitsubishi Heavy Industries reactor, a laboratory-scale reactor at Brigham Young University and a Conoco-Philips E-gas reactor. The aim of this research was to assess the impact of gas phase reaction model accuracy on simulations of the entrained flow gasification process. The investigation covers the following issues: impact of the choice of gas phase kinetic reactions mechanism as well as influence of the turbulence–chemistry interaction model. The advanced turbulence–chemistry models with the complex kinetic mechanisms showed the best agreement with the experimental data.
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Westbrook, Charles K., Marco Mehl, William J. Pitz, Goutham Kukkadapu, Scott Wagnon e Kuiwen Zhang. "Multi-fuel surrogate chemical kinetic mechanisms for real world applications". Physical Chemistry Chemical Physics 20, n. 16 (2018): 10588–606. http://dx.doi.org/10.1039/c7cp07901j.

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41

Pitsch, H. "Detailed kinetic reaction mechanism for ignition and oxidation of α-methylnaphthalene". Symposium (International) on Combustion 26, n. 1 (gennaio 1996): 721–28. http://dx.doi.org/10.1016/s0082-0784(96)80280-3.

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42

Glaude, P. A., C. Melius, W. J. Pitz e C. K. Westbrook. "Detailed chemical kinetic reaction mechanisms for incineration of organophosphorus and fluoroorganophosphorus compounds". Proceedings of the Combustion Institute 29, n. 2 (gennaio 2002): 2469–76. http://dx.doi.org/10.1016/s1540-7489(02)80301-7.

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43

El Bakali, A., M. Braun-Unkhoff, P. Dagaut, P. Frank e M. Cathonnet. "Detailed kinetic reaction mechanism for cyclohexane oxidation at pressure up to ten atmospheres". Proceedings of the Combustion Institute 28, n. 2 (gennaio 2000): 1631–38. http://dx.doi.org/10.1016/s0082-0784(00)80561-5.

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44

Pio, Gianmaria, Concetta Ruocco, Vincenzo Palma e Ernesto Salzano. "Detailed kinetic mechanism for the hydrogen production via the oxidative reforming of ethanol". Chemical Engineering Science 237 (giugno 2021): 116591. http://dx.doi.org/10.1016/j.ces.2021.116591.

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45

Shchepakin, Denis, Leonid Kalachev e Michael Kavanaugh. "Modeling of excitatory amino acid transporters and clearance of synaptic cleft on millisecond time scale". Mathematical Modelling of Natural Phenomena 14, n. 4 (2019): 407. http://dx.doi.org/10.1051/mmnp/2019020.

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Abstract (sommario):
Excitatory Amino Acid Transporters (EAATs) operate over wide time scales in the brain. They maintain low ambient concentrations of the primary excitatory amino acid neurotransmitter glutamate, but they also seem to play a significant role in clearing glutamate from the synaptic cleft in the millisecond time-scale process of chemical communication that occurs between neurons. The detailed kinetic mechanisms underlying glutamate uptake and clearance remain incompletely understood. In this work we used a combination of methods to model EAAT kinetics and gain insight into the impact of transport on glutamate dynamics in a general sense. We derive reliable estimates of the turnover rates of the three major EAAT subtypes expressed in the mammalian cerebral cortex. Previous studies have provided transporter kinetic estimates that vary over an order of magnitude. The values obtained in this study are consistent with estimates that suggest the unitary transporter rates are approximately 20-fold slower than the time course of glutamate in the synapse. A combined diffusion/transport model provides a possible mechanism for the apparent discrepancy.
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West, Richard H., Magda H. Barecka e Qing Zhao. "Accelerating Electrocatalyst Innovation: High-Throughput Automated Microkinetic Modeling". ECS Meeting Abstracts MA2023-02, n. 61 (22 dicembre 2023): 3426. http://dx.doi.org/10.1149/ma2023-02613426mtgabs.

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To reduce energy-related emissions, we must create chemicals from carbon dioxide with renewable energy, instead of from petroleum. Designing such a process needs computer models that can describe all the chemical reactions that are happening, including those driven by electrochemistry. There may be thousands of such reactions, so we must build a tool to find them automatically. Our reaction mechanism generator for electrocatalysis will create detailed kinetic models for many electrochemical processes, but for this initial project we are targeting the reduction of carbon dioxide to produce propanol, a useful hydrocarbon product. The kinetic models will be used to simulate an electrochemical reactor, then analyzed both technically and economically to determine which catalyst materials and reactor designs are best. This will allow new catalyst materials to be discovered using powerful computers, instead of using very time-consuming and expensive experiments. Building on the state-of-the-art open-source Reaction Mechanism Generator (RMG) software [1,2], we are creating the first automated mechanism generator for electrochemical reactions on a catalyst. Supplied with a feedstock, catalyst, and conditions, it will propose a detailed kinetic model comprising hundreds of intermediate species and reactions. Reactor simulations will predict product yields as a function of feed, concentrations, and potential, allowing conditions to be optimized and the trade-off between conversion and selectivity to be investigated. In turn this could inform a detailed technoeconomic analysis, enabling catalyst materials to be screened in silico on an economic basis. Meanwhile sensitivity analysis of the simulations will select estimated parameters for refinement with DFT calculations. We must first extend RMG to allow charged species, and implement proton coupled electron transfer (PCET) reactions. We will at first use the computational hydrogen electrode model to determine the Gibbs energy of a species (and hence reaction) as a function of chemical potential. Potential-dependent kinetics will be estimated using a charge transfer coefficient model. In preliminary work with a framework like this we have constructed a reaction mechanism for carbon dioxide reduction on Cu(111) with 37 species and 292 reactions (23 of them electrochemical) [3]. The model discovered many key electrochemical pathways to reduce CO2 to experimentally observed products such as methane, methanol, formic acid, ethylene, and ethanol. Acknowledgements The information, data, or work presented herein was funded in part by the Advanced Research Projects Agency-Energy (ARPA-E), U.S. Department of Energy, under Award Number DE-AR0001786. The authors thank Dr. David Farina Jr. for his significant contributions to the proof-of-concept. References [1] Liu, M.; Dana, A. G.; Johnson, M. S.; Goldman, M. J.; Jocher, A.; Payne, A. M.; Grambow, C. A.; Han, K.; Yee, N. W.; Mazeau, E. J.; Blondal, K.; West, R. H.; Goldsmith, C. F.; Green, W. H. Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation. J Chem Inf Model 2021, 61 (6), 2686–2696. doi: 10.1021/acs.jcim.0c01480. [2] Goldsmith, C. F.; West, R. H. Automatic Generation of Microkinetic Mechanisms for Heterogeneous Catalysis. The Journal of Physical Chemistry C 2017, 121 (18), 9970–9981. doi: 10.1021/acs.jpcc.7b02133. [3] Farina, D. Automating Reaction Mechanism Generation of Halocarbon Combustion and Electrochemical Catalysis. PhD Dissertation. Northeastern University, 2022. doi: 10.17760/D20467257
47

Basevich, V. Ya. "Chemical kinetics in the combustion processes: A detailed kinetics mechanism and its implementation". Progress in Energy and Combustion Science 13, n. 3 (gennaio 1987): 199–248. http://dx.doi.org/10.1016/0360-1285(87)90011-6.

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48

Zhang, Saifei, Zhengxin Xu, Timothy Lee, Yilu Lin, Wei Wu e Chia-Fon Lee. "A Semi-Detailed Chemical Kinetic Mechanism of Acetone-Butanol-Ethanol (ABE) and Diesel Blends for Combustion Simulations". SAE International Journal of Engines 9, n. 1 (5 aprile 2016): 631–40. http://dx.doi.org/10.4271/2016-01-0583.

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49

Metcalfe, Wayne K., William J. Pitz, Henry J. Curran, John M. Simmie e Charles K. Westbrook. "The development of a detailed chemical kinetic mechanism for diisobutylene and comparison to shock tube ignition times". Proceedings of the Combustion Institute 31, n. 1 (gennaio 2007): 377–84. http://dx.doi.org/10.1016/j.proci.2006.07.207.

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50

Westbrook, C. K., W. J. Pitz, P. R. Westmoreland, F. L. Dryer, M. Chaos, P. Osswald, K. Kohse-Höinghaus et al. "A detailed chemical kinetic reaction mechanism for oxidation of four small alkyl esters in laminar premixed flames". Proceedings of the Combustion Institute 32, n. 1 (2009): 221–28. http://dx.doi.org/10.1016/j.proci.2008.06.106.

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