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Kinetic Modelling of E-fuels Combustion
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Kinetic Modelling of E-fuels Combustion

A special issue of Energies (ISSN 1996-1073). This special issue belongs to the section "I2: Energy and Combustion Science".

Deadline for manuscript submissions: closed (28 February 2022) | Viewed by 4637

Special Issue Editors

Dr. Matteo Pelucchi

E-Mail Website1 Website2
Guest Editor
Department of Chemistry, Materials and Chemical Engineering, Politecnico di Milano, 20133 Milan, Italy
Interests: chemical reaction engineering; applied chemical kinetics; chemical dynamics; waste recycling and valorization; plastics and biomass pyrolysis and gasification; turquoise hydrogen and carbon materials; hydrocarbons cracking; combustion kinetics; pollutants formation; flames chemistry; process decarbonization; sustainable fuels
Dr. Liming Cai

E-Mail Website
Guest Editor
School of Automotive Studies, Tongji University, Shanghai 201804, China
Interests: combustion; combustion kinetic modelling; petroleum fuels; renewable fuels; pollutant formation chemistry; fuel design; uncertainty quantification; machine learning

Special Issue Information

Dear Colleagues,

The transportation sector is rapidly evolving to meet worldwide standards and costumer demands in terms of fuel efficiency and environmental impact mitigation. If, on one hand, this can be achieved by specific engine design measures and by improved after-treatment efficiencies, tailor-made fuel design can play a major role to effectively meet the decarbonization targets in road, air, and sea transport. Within this context, the use of e-fuels can be a game changer. E-fuels are produced by transforming renewable electricity in hydrogen via water electrolysis. Hydrogen can then be directly used in fuel cells, or further reacted with CO2 to form methane or syngas. Methane can be used in existing combustion systems, and syngas can be further converted into liquid fuels via catalytic processes, such as Fischer-Tropsch synthesis. These carbon-neutral synthetic fuels exhibit positive impact on the overall CO2 balance and thus are attracting growing interest from both academic research and industry. An additional peculiarity of such synthetic fuels is that it is possible to optimize specific fuel combustion properties (ignition propensity, flame propagation, sooting tendency, and other pollutant emissions) for increased energy efficiency by designing the fuel molecular structures. For example, recent research efforts in the area of combustion science and engineering highlighted the great potential of e-fuels such as oxymethylene ethers. 

For a comprehensive assessment of the engine application potential of e-fuels, detailed knowledge of their fundamental ignition characteristics and a deep understanding of the underlying kinetics in form of a chemical mechanism are key prerequisites.

In this Special Issue, we would like to encourage original contributions regarding recent and ongoing developments in the area of combustion chemistry of e-fuels. Potential topics include, but are not limited to: kinetic model development and validation, experimental measurements of relevant properties such as intermediate species and product formation, laminar flame propagation, and ignition propensity, theoretical determinations of model parameters including thermochemical properties and kinetic rate constants, mechanism reduction and optimization, application of detailed kinetic models to large-scale fluid dynamic simulations.

Considering your expertise in this topic, we would be grateful to receive a contribution from you by the 25th of July 2021.

Dr. Matteo Pelucchi
Dr. Liming Cai
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Energies is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2600 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

Keywords

  • E-fuels
  • chemical kinetic modelling
  • ignition
  • laminar flames
  • combustion
  • pyrolysis
  • renewable energy
  • theoretical kinetics
  • fuel design
  • optimization
  • model reduction
  • computational fluid dynamics
  • model validation
  • model assessment

Published Papers (2 papers)

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Research

26 pages, 11044 KiB  
Article
Kinetic Modeling Study on the Combustion Characterization of Synthetic C3 and C4 Alcohols for Lean Premixed Prevaporized Combustion
by Solmaz Nadiri, Paul Zimmermann, Laxmi Sane, Ravi Fernandes, Friedrich Dinkelacker and Bo Shu
Energies 2021, 14(17), 5473; https://doi.org/10.3390/en14175473 - 02 Sep 2021
Cited by 3 | Viewed by 2074
Abstract
To reach sustainable aviation, one approach is to use electro-fuels (e-fuels) within the gas turbine engines. E-fuels are CO2-neutral synthetic fuels which are produced employing electrical energy generated from renewable resources, where the carbon is taken out of the atmosphere or [...] Read more.
To reach sustainable aviation, one approach is to use electro-fuels (e-fuels) within the gas turbine engines. E-fuels are CO2-neutral synthetic fuels which are produced employing electrical energy generated from renewable resources, where the carbon is taken out of the atmosphere or from biomass. Our approach is, to find e-fuels, which can be utilized in the lean premixed prevaporized (LPP) combustion, where most of the non-CO2 emissions are prevented. One of the suitable e-fuel classes is alcohols with a low number of carbons. In this work, the autoignition properties of propanol isomers and butanol isomers as e-fuels were investigated in a high-pressure shock tube (HPST) at temperatures from 1200 to 1500 K, the pressure of 10 bar, and lean fuel-air conditions. Additional investigations on the low-temperature oxidation and flame speed of C3 and C4 alcohols from the literature were employed to develop a comprehensive mechanism for the prediction of ignition delay time (IDT) and laminar burning velocity (LBV) of the above-mentioned fuels. A numerical model based on newly developed chemical kinetics was applied to further study the IDT and LBV of fuels in comparison to the Jet-A surrogate at the engine-related conditions along with the emissions prediction of the model at lean fuel-air conditions. Full article
(This article belongs to the Special Issue Kinetic Modelling of E-fuels Combustion)
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12 pages, 1788 KiB  
Article
Theoretical Study of an Undisclosed Reaction Class: Direct H-Atom Abstraction from Allylic Radicals by Molecular Oxygen
by Yang Li, Jin Wu, Qian Zhao, Yingjia Zhang and Zuohua Huang
Energies 2021, 14(10), 2916; https://doi.org/10.3390/en14102916 - 18 May 2021
Cited by 2 | Viewed by 1693
Abstract
The 1-methylallyl (C4H71-3) allylic radical is an important intermediate species in oxidation of linear C4 unsaturated hydrocarbons (1-butene, 2-butene, and 1,3-butadiene). This study reports the first high-level quantum chemical calculations for an undisclosed reaction class of this radical at [...] Read more.
The 1-methylallyl (C4H71-3) allylic radical is an important intermediate species in oxidation of linear C4 unsaturated hydrocarbons (1-butene, 2-butene, and 1,3-butadiene). This study reports the first high-level quantum chemical calculations for an undisclosed reaction class of this radical at intermediate to high temperatures: direct H-atom abstraction from terminal methyl group by molecular oxygen. Moreover, we systematically calculated rate constants for primary, secondary, and tertiary H-atom abstraction from the C4, C5, and C6 allylic radicals, respectively. Our results can be further used as rate rules for kinetic model development of unsaturated hydrocarbon oxidation. All calculations were implemented using two different ab initio solvers: Gaussian and ORCA, three sets of ab initio methods, and two different kinetic solvers: MultiWell and PAPR. Temperature dependent rate constants and thermochemistry were carried out based on transition state theory and statistical thermodynamics, respectively. H-atom abstraction from the primary site of C4 allylic radical is found to be faster than that from secondary and tertiary sites of C5 and C6 allylic radicals, contrary to common understanding. Barrier heights predicted by different ab initio solvers and methods are about 4–5 kcal/mol different, which results in a factor of 4–86 difference in rate constant predictions depending on the temperature. Using the Gaussian solver with Method 2 is found to be the most effective combination of predicting accurate rate constants when compared against experimental data. When comparing two kinetic solvers, both reaction rate coefficients and species thermochemistry show good agreement at a wide range of temperatures, except for the rate coefficients calculated for C5 and C6 reactions (about a factor of 5–17 and 3–4 differences were obtained, respectively). From an application point of view, we incorporated the calculation results into the AramcoMech2.0 model, and found systematic improvements for predicting ignition delay time, laminar flame speed and speciation targets of 2-butene oxidation. Full article
(This article belongs to the Special Issue Kinetic Modelling of E-fuels Combustion)
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