Issue 1, 2023

Recent ReaxFF MD studies on pyrolysis and combustion mechanisms of aviation/aerospace fuels and energetic additives

Abstract

Development of aviation and aerospace fuels requires deep insight into the pyrolysis and combustion mechanisms. However, rapid and complex reactions during fuel combustion make it difficult to accurately describe the free radicals, reaction paths and other relevant details in large-scale reaction systems through experiments or quantum mechanics. The molecular dynamics (MD) simulation based on reaction force-fields (ReaxFF) is an effective method to solve the above problems, which can reveal the overall reaction mechanism in the fuel combustion process by dynamically describing the breakage and formation of bonds. Here in, the recent progress of ReaxFF MD in exploring the pyrolysis and combustion mechanism of aviation fuels, aerospace fuels and energetic additives is summarized, especially for aviation kerosene model substitutes, high-density aviation fuels, aerospace fuels and energetic additives under various conditions. Finally, the shortcomings of ReaxFF MD simulation in describing fuel pyrolysis or combustion systems are discussed, and the application prospect of ReaxFF MD simulation in the fuel field is prospected.

Graphical abstract: Recent ReaxFF MD studies on pyrolysis and combustion mechanisms of aviation/aerospace fuels and energetic additives

Article information

Article type
Review Article
Submitted
20 10月 2022
Accepted
27 11月 2022
First published
30 11月 2022
This article is Open Access
Creative Commons BY-NC license

Energy Adv., 2023,2, 54-72

Recent ReaxFF MD studies on pyrolysis and combustion mechanisms of aviation/aerospace fuels and energetic additives

M. Chen, W. Li, H. Zhang, M. Liu, J. Zhang, X. Li and Y. Han, Energy Adv., 2023, 2, 54 DOI: 10.1039/D2YA00285J

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence. You can use material from this article in other publications, without requesting further permission from the RSC, provided that the correct acknowledgement is given and it is not used for commercial purposes.

To request permission to reproduce material from this article in a commercial publication, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party commercial publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements