Molecular Dynamics Study on Combustion Characteristics and Soot Formation Reactions of C4 Isomers Blended with NH3
- 1Maanshan General Hospital of Ranger-Duree Healthcare, Ma’anshan 243000, China
- 2Engineering Research Center of Biofilm Water Purification and Utilization, Technology of Ministry of Education, Anhui University of Technology, Ma’anshan 243032, China
- 3School of Mechanical and Electrical Engineering, Tongling University, Tongling 244061, China
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.
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BibTeX
@article{wang2026molecular,
title = {{Molecular Dynamics Study on Combustion Characteristics and Soot Formation Reactions of C4 Isomers Blended with NH3}},
author = {Yang Wang and Jinhao Chen and Junjie Lu and Zhenhui Zhang and Yiju Zhao and Lumin Chen and Mingyan Gu},
journal = {Molecules},
year = {2026},
month = oct,
doi = {10.3390/molecules31213893},
url = {https://www.mdpi.com/1420-3049/31/21/3893},
note = {CC BY 4.0},
}
RIS
TY - JOUR
TI - Molecular Dynamics Study on Combustion Characteristics and Soot Formation Reactions of C4 Isomers Blended with NH3
AU - Yang Wang
AU - Jinhao Chen
AU - Junjie Lu
AU - Zhenhui Zhang
AU - Yiju Zhao
AU - Lumin Chen
AU - Mingyan Gu
PY - 2026
DA - 2026/10/28
JO - Molecules
DO - 10.3390/molecules31213893
UR - https://www.mdpi.com/1420-3049/31/21/3893
AB - 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.
SN - 1420-3049
ER -