Experimental and molecular dynamics study on combustion characteristics of non-stick coal DOI Creative Commons
Yinhui Wang

Scientific Reports, Journal Year: 2024, Volume and Issue: 14(1)

Published: Oct. 27, 2024

To investigate the combustion characteristics of non-stick coal and formation patterns main products radicals, this study initially conducted a TG-DSC experiment coal. Subsequently, was characterized analyzed using XPS 13C NMR experiments, molecular model with formula C208H199O23N3S constructed. ReaxFF MD method employed to simulate dynamics periodic mixing under varying oxygen content temperature conditions. The analysis focused on elucidating free primary during combustion. Experimental findings indicate that progresses through stages, including water evaporation desorption (30–145.65 °C), dynamic equilibrium (145.65–181.76 weight gain (181.76–263.56 thermal decomposition (263.56–379.14 (379.14–562.04 °C) burnout (562.04–800 °C). ignition determined be 379.14 °C. simulation results an increase in further enhances relatively stable peak production CO2. CO is weaker than rise also promotes H2O, while subsequently inhibits H2O. H O OH radicals are primarily generated reactions small compounds or other radicals. Free radical polymerization represent pathways for CO, CO2,

Language: Английский

Investigation on the emission characteristics of gaseous sulfur during pressurized coal gasification by experiment and ReaxFF MD stimulation DOI
Ming Lei,

Yiteng Zeng,

Dikun Hong

et al.

Journal of the Energy Institute, Journal Year: 2025, Volume and Issue: unknown, P. 101986 - 101986

Published: Jan. 1, 2025

Language: Английский

Citations

2
Experimental and simulated analysis for nitrogen migration behavior during coal rapid pyrolysis under Ar/CO2 atmospheres using a free-fall reactor DOI
Keke Zhao, Shengzhen Tao, Lunjing Yan

et al.

Journal of Analytical and Applied Pyrolysis, Journal Year: 2025, Volume and Issue: unknown, P. 106982 - 106982

Published: Jan. 1, 2025

Language: Английский

Citations

0
Investigation of components interaction during pressurized pyrolysis of biomass via ReaxFF MD simulation: free radicals driven synergistic deoxygenation and polymerization reactions DOI

Kaiyue Zheng,

Zhijie Gong,

Song Hu

et al.

Journal of Analytical and Applied Pyrolysis, Journal Year: 2025, Volume and Issue: unknown, P. 107131 - 107131

Published: April 1, 2025

Language: Английский

Citations

0
Experimental and ReaxFF MD study on the thermo-oxidative behavior of polyether ether ketone DOI Creative Commons
Chuan Ma, Guoqing Huang, Shogo Kumagai

et al.

Journal of Analytical and Applied Pyrolysis, Journal Year: 2025, Volume and Issue: unknown, P. 107141 - 107141

Published: April 1, 2025

Language: Английский

Citations

0
ReaxFF simulations on the transformation pathway of nitrogen elements in the heavy tar under oxy-coal combustion DOI
Chunjing Liu, Jianyi Lu, Fei Zheng

et al.

Journal of the Energy Institute, Journal Year: 2024, Volume and Issue: unknown, P. 101837 - 101837

Published: Sept. 1, 2024

Language: Английский

Citations

3
Influence of calcite on spontaneous combustion of coal via experiments and ReaxFF molecular dynamics DOI
Yaxin Li, Yu Zhang,

Lingqi Zhu

et al.

Fuel, Journal Year: 2024, Volume and Issue: 381, P. 133184 - 133184

Published: Sept. 30, 2024

Language: Английский

Citations

3
Experimental and Reaxff Md Study on the Release Characteristics of Gaseous Sulfur During Pressurized Bituminous Coal Gasification DOI
Ming Lei,

Yiteng Zeng,

Dikun Hong

et al.

Published: Jan. 1, 2024

Language: Английский

Citations

0
Enhancing burning rate of ammonium nitrate by ammonia borane: Mechanism from reactive molecular dynamics simulation DOI

Yin Yu,

Jun Jiang, Caichao Ye

et al.

Chemistry - An Asian Journal, Journal Year: 2024, Volume and Issue: unknown

Published: Oct. 26, 2024

The development of ammonium nitrate (AN)/ammonia borane (AB) as a green propellant is crucial for their applicability in different engines. This study investigates the release patterns small products, particularly nitrogen-containing molecules, during initial pyrolysis AN/AB at low and high pressures using ReaxFF MD simulations. Compared with pure AN, addition AB gives hybrid system enhanced reactivity, leading to faster decomposition higher energy release. results show that consumption AN S

Language: Английский

Citations

0
Experimental and molecular dynamics study on combustion characteristics of non-stick coal DOI Creative Commons
Yinhui Wang

Scientific Reports, Journal Year: 2024, Volume and Issue: 14(1)

Published: Oct. 27, 2024

To investigate the combustion characteristics of non-stick coal and formation patterns main products radicals, this study initially conducted a TG-DSC experiment coal. Subsequently, was characterized analyzed using XPS 13C NMR experiments, molecular model with formula C208H199O23N3S constructed. ReaxFF MD method employed to simulate dynamics periodic mixing under varying oxygen content temperature conditions. The analysis focused on elucidating free primary during combustion. Experimental findings indicate that progresses through stages, including water evaporation desorption (30–145.65 °C), dynamic equilibrium (145.65–181.76 weight gain (181.76–263.56 thermal decomposition (263.56–379.14 (379.14–562.04 °C) burnout (562.04–800 °C). ignition determined be 379.14 °C. simulation results an increase in further enhances relatively stable peak production CO2. CO is weaker than rise also promotes H2O, while subsequently inhibits H2O. H O OH radicals are primarily generated reactions small compounds or other radicals. Free radical polymerization represent pathways for CO, CO2,

Language: Английский

Citations

0