Research Topic

Chemical Kinetics for Fuel Combustion: From Theoretical Kinetics to Real World Applications

About this Research Topic

Combustion is an extremely interdisciplinary field, coupling chemical kinetics, fluid dynamics, thermodynamics, mathematics and computer science. Its final goal is that of designing more efficient facilities, sustainable and cleaner fuels for domestic and industrial energy production, as well as road, sea and air transport. Ultimately, the combustion science and engineering community aims at an improved understanding of the formation mechanisms of harmful emissions such as nitrogen oxides (NOx), volatile organic compounds (VOC), particulate matter, CO and CO2, allowing careful process and fuels design and optimization, enabling the market implementation of energy sources, or energy vectors (i.e. fuels), alternative to fossil resources. Partioning the complexity of combustion phenomena as in the conventional problem solving approach typical of scientists and engineers, chemical kinetics constitutes most probably the major building block, driving significant technological advancements since the second half of the 20th century, when the first detailed kinetic models were developed and made available to industries and research institutions.

As recently discussed by Curran et al, there are broadly four levels of development that combustion kinetics researchers work in, (i) quantum mechanics and direct kinetic measurements of rate coefficients and reaction intermediates and products, (ii) fuel structure and fundamental chemistry, (iii) CFD studies with reduced chemistry and (iv) design of practical applications. In particular, recent advances in theoretical kinetics, experimental techniques and largely improved computational capabilities enable the development of models of constantly increasing predictive character, paving the way to the closure of the loop between fundamental theories and real-world applications. The goal of this issue is exactly that of showcasing the ongoing research efforts in this direction, motivating interactions between researchers active in the determination of properties at the microscale (e.g. kinetic rate coefficients of single elementary steps, thermodynamic and transport properties of chemical species), mesoscale (e.g. droplets combustion) and those involved in macroscale technological developments for the transport, energy and process industries.

This Research Topic calls for state-of-the-art contributions in the areas like:

• Experimental measurements of rate constants and fundamental properties of combustion (ignition delay times, laminar flame speeds, speciation measurements and pollutant formation, etc.)
• Theoretical kinetics (electronic structure calculations, ab-initio transition state theory-based master equation, etc.) applied to fuels combustion and formation of pollutants
• Fuel models development, including the formulation of appropriate surrogate fuel mixtures and of complex kinetic models
• Chemical mechanisms reduction and simplification techniques
• Applications of detailed and reduced kinetics to mesoscale and large-scale fluid dynamics computation of reacting flows (e.g. droplets, chemical reactors, engines, flames, turbulence/chemistry interactions).

An important part of the research papers submitted to this Research Topic should tackle the influence of the described microscale effects to macroscale phenomena.


Important Note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.

Combustion is an extremely interdisciplinary field, coupling chemical kinetics, fluid dynamics, thermodynamics, mathematics and computer science. Its final goal is that of designing more efficient facilities, sustainable and cleaner fuels for domestic and industrial energy production, as well as road, sea and air transport. Ultimately, the combustion science and engineering community aims at an improved understanding of the formation mechanisms of harmful emissions such as nitrogen oxides (NOx), volatile organic compounds (VOC), particulate matter, CO and CO2, allowing careful process and fuels design and optimization, enabling the market implementation of energy sources, or energy vectors (i.e. fuels), alternative to fossil resources. Partioning the complexity of combustion phenomena as in the conventional problem solving approach typical of scientists and engineers, chemical kinetics constitutes most probably the major building block, driving significant technological advancements since the second half of the 20th century, when the first detailed kinetic models were developed and made available to industries and research institutions.

As recently discussed by Curran et al, there are broadly four levels of development that combustion kinetics researchers work in, (i) quantum mechanics and direct kinetic measurements of rate coefficients and reaction intermediates and products, (ii) fuel structure and fundamental chemistry, (iii) CFD studies with reduced chemistry and (iv) design of practical applications. In particular, recent advances in theoretical kinetics, experimental techniques and largely improved computational capabilities enable the development of models of constantly increasing predictive character, paving the way to the closure of the loop between fundamental theories and real-world applications. The goal of this issue is exactly that of showcasing the ongoing research efforts in this direction, motivating interactions between researchers active in the determination of properties at the microscale (e.g. kinetic rate coefficients of single elementary steps, thermodynamic and transport properties of chemical species), mesoscale (e.g. droplets combustion) and those involved in macroscale technological developments for the transport, energy and process industries.

This Research Topic calls for state-of-the-art contributions in the areas like:

• Experimental measurements of rate constants and fundamental properties of combustion (ignition delay times, laminar flame speeds, speciation measurements and pollutant formation, etc.)
• Theoretical kinetics (electronic structure calculations, ab-initio transition state theory-based master equation, etc.) applied to fuels combustion and formation of pollutants
• Fuel models development, including the formulation of appropriate surrogate fuel mixtures and of complex kinetic models
• Chemical mechanisms reduction and simplification techniques
• Applications of detailed and reduced kinetics to mesoscale and large-scale fluid dynamics computation of reacting flows (e.g. droplets, chemical reactors, engines, flames, turbulence/chemistry interactions).

An important part of the research papers submitted to this Research Topic should tackle the influence of the described microscale effects to macroscale phenomena.


Important Note: All contributions to this Research Topic must be within the scope of the section and journal to which they are submitted, as defined in their mission statements. Frontiers reserves the right to guide an out-of-scope manuscript to a more suitable section or journal at any stage of peer review.

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Submission Deadlines

05 February 2021 Abstract
05 May 2021 Manuscript

Participating Journals

Manuscripts can be submitted to this Research Topic via the following journals:

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Topic Editors

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Submission Deadlines

05 February 2021 Abstract
05 May 2021 Manuscript

Participating Journals

Manuscripts can be submitted to this Research Topic via the following journals:

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