Molecules· 2026Q1
Molecular Dynamics Study on Combustion Characteristics and Soot Formation Reactions of C4 Isomers Blended with NH3
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- Q1SCImago
- 2026year
Short summary
Reactive molecular dynamics simulations show that C4 isomer structure dictates combustion reactivity and soot precursor formation, with terminal double bonds and tertiary C-H bonds governing early ignition, and NH3 blending significantly reducing oxygen consumption time, CO2, and increasing H2/H2O yields while incorporating nitrogen into soot.
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Key points
- C4 isomer structure dictates combustion reactivity, with terminal double bonds and tertiary C-H bonds governing early ignition.
- Carbon-skeleton cleavage controls overall reaction efficiency in the intermediate combustion stage.
- Olefins produce more six-membered rings as soot precursors than alkanes.
- Ammonia addition shortens oxygen consumption duration, suppresses CO2, and increases H2/H2O yields.
- Nitrogen atoms are incorporated into soot skeletons via nitrogen-containing functional groups when NH3 is blended.
AI-generated from the title and abstract; the full text is not read.
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.
The authors' abstract, as published at the source. Molecules, 2026 · DOI ↗
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Fluid Flow and Transfer ProcessesChemical Engineering