Work

Molecular Dynamics Study on Combustion Characteristics and Soot Formation Reactions of C4 Isomers Blended with NH3

Year: 2026

Type: article

Abstract: To achieve clean combustion of C4 hydrocarbon fuels, five typical C4 structural isomers were selected and reactive molecular-dynamics simulations with the ReaxFF force field were performed to compare combustion characteristics under neat-fuel and NH3-blended conditions. The results reveal strong structural dependence in C4 isomer combustion: terminal double bonds and tertiary C-H bonds govern ignition reactivity in the early stage. Carbon-skeleton cleavage controls overall reaction efficiency in the intermediate stage. Olefinic intermediates tend to persist in the late combustion phase, with distinct soot-precursor distributions across fuels. Ammonia addition markedly shortens oxygen-consumption duration for all systems, suppresses CO2 formation, and increases H2 and H2O yields. For soot formation, neat olefins produce far more six-membered rings than alkanes. NH3 blending raises the system-level C/H atomic ratio, and nitrogen atoms are incorporated into soot skeletons via nitrogen-containing functional groups.

Source: Molecules

DOI: 10.3390/molecules31213893