Study of the combustion mechanism of ethanol/hydrogen blended fuel based on reactive molecular dynamics

XL Zhao and ZW Wang and JL Zhou and ZX Zhang and JT Xiao, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 148, 149995 (2025).

DOI: 10.1016/j.ijhydene.2025.06.185

It is an important direction for the development of modern energy technology to promote the clean and efficient combustion of fuels. Ethanol/hydrogen blended fuel has attracted widespread attention as a renewable clean fuel. However, the current research on ethanol/hydrogen blended fuel mostly focuses on the macroscopic combustion performance, and there are relatively few studies on the microscopic level of its combustion mechanism. Hence, this paper adopted a molecular dynamics (MD) simulation method based on reactive force field (ReaxFF), denoted as ReaxFF MD, to systematically explore the combustion mechanism under different hydrogen (H2) blending ratios with ethanol/hydrogen blended fuels as the object of study. The results show that the addition of H2 accelerates the decomposition of ethanol, increases the heat release from the combustion system, and decreases the activation energy of the ethanol reaction. In addition, the addition of H2 changes the radical reaction pathway of ethanol combustion. This work provides a new perspective for an in-depth understanding of the combustion mechanism of ethanol/hydrogen blends and provides a theoretical basis for the development and optimization of clean and efficient fuels.

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