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

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.