Simulation analysis of soot formation and laminar combustion characteristics of 2, 5-dimethylfuran/air at different initial pressures and temperatures

W Dong, J Gao, X Zhang, D Wang, H Chu - Fuel, 2024 - Elsevier
In this research, we studied the soot formation and laminar combustion characteristics of 2, 5-
dimethylfuran (25DMF) at different initial temperatures and initial pressures, and conducted …

[HTML][HTML] A molecular investigation on the mechanism of co-pyrolysis of ammonia and biodiesel surrogates

Z Xing, C Chen, X Jiang - Energy Conversion and Management, 2023 - Elsevier
As renewable energy sources with great potential to reduce carbon footprints and pollutant
emissions, ammonia and biodiesel both have garnered substantial research interest. This …

Analysis of the nanostructure evolution of soot in n-heptane/iso-octane with 2, 5-dimethylfuran addition: A combined experimental study and ReaxFF MD simulations

W Dong, R Hong, Y Yang, D Wang, B Qiu, H Chu - Combustion and Flame, 2024 - Elsevier
The soot formation of n-heptane/iso-octane doped 2, 5-dimethylfuran (DMF) with different
ratios was experimentally investigated through laminar diffusion flame and numerically …

Atomic insights into the combustion mechanism of DME/NH3 mixtures: A combined ReaxFF-MD and DFT study

S Diao, H Li, M Yu - International Journal of Hydrogen Energy, 2024 - Elsevier
Ammonia is gradually becoming a hot research topic as an important hydrogen energy
carrier and carbon-free fuel. In this study, we performed detailed numerical simulations on …

Transformation simulation of N-containing functional groups in coal pyrolysis and combustion processes by using ReaxFF

C Liu, D Hong, W Zhao, F Zheng, W Lyu, J Lu - Chemical Engineering …, 2024 - Elsevier
In order to explore the formation mechanism of NOx precursors and NOx during coal
pyrolysis and combustion, four typical N-containing functional groups in coal, including …

Inhibition mechanism of CHF3 on hydrogen–oxygen combustion: Insights from reactive force field molecular dynamics simulations

Z Yang, Y Qiu, W Chen - Fire Safety Journal, 2024 - Elsevier
To mitigate the risks linked to hydrogen and oxygen (H 2–O 2) combustion through CHF 3
additives, Reactive Force Field Molecular Dynamics (ReaxFF MD) simulations are …

Pyrolysis and oxidation of benzene and cyclopentadiene by NO x: a ReaxFF molecular dynamics study

Y Wang, L Zhou, Q Mao, Z Wang, H Wei - Physical Chemistry Chemical …, 2023 - pubs.rsc.org
Benzene (C6H6) and 1, 3-cyclopentadiene (c-C5H6) are critical intermediate species in the
combustion of fossil fuel and the formation of polycyclic aromatic hydrocarbons (PAHs). This …

Study on flammability limit and combustion reactions behaviors of R744/R152a environmentally friendly mixed working fluid by experiments and molecular dynamic …

X Wang, H Tian, G Shu, Z Yang - Energy, 2024 - Elsevier
R744/R152a mixture has broader application prospects. However, its thermodynamic and
safety characteristics need to be fully considered. This paper presents the flammability …

[HTML][HTML] Investigation of the chemical mechanism of pollutant formation in co-firing of ammonia and biomass lignin

Z Xing, X Jiang, RF Cracknell - International Journal of Hydrogen Energy, 2024 - Elsevier
Ammonia (NH 3) and biomass are recognised as renewable energy carriers with substantial
promise for reducing carbon emissions. However, the issue of nitrogen oxides (NO X …

ReaxFF molecular dynamics study of N-containing PAHs formation in the pyrolysis of C2H4/NH3 mixtures

K Zhang, Y Xu, R Yu, H Wu, X Liu, X Cheng - Combustion and Flame, 2024 - Elsevier
The reactive force field molecular dynamics (ReaxFF MD) simulations are performed to
depict the whole process including fuel pyrolysis, the formation and growth of PAHs/NPAHs …