Mechanism and safety analysis of acetylene decomposition explosion: A combined ReaxFF MD with DFT study

Zhang, Minhua; Zhou, Baofeng; Chen, Yifei; Gong, Hao

doi:10.1016/j.fuel.2022.124996

Cited by 22 publications

(4 citation statements)

References 55 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Its reactive force field potential function is derived from experimental data and density functional theory, so the accuracy is close to quantum computation and does not require the predetermination of chemical reaction paths in the system [ 30 ]. ReaxFF MD has been widely used in the study of pyrolysis [ 31 ], combustion [ 32 ], explosions [ 33 ], oxidation [ 34 ], catalytic [ 35 ], and other systems involving physical chemistry. It provides a promising means of exploring the chemical behavior of complex molecular systems.…”

Section: Methodsmentioning

confidence: 99%

Effect of Equivalence Ratio on Pollutant Formation in CH4O/H2/NH3 Blend Combustion

Sun,

Liu,

et al. 2023

Molecules

View full text Add to dashboard Cite

This paper investigates the effect of equivalence ratio on pollutant formation characteristics of CH4O/H2/NH3 ternary fuel combustion and analyzes the pollutant formation mechanisms of CO, CO2, and NOX at the molecular level. It was found that lowering the equivalence ratio accelerates the decomposition of CH4O, H2, and NH3 in general. The fastest rate of consumption of each fuel was found at φ = 0.33, while the rates of CH4O and NH3 decomposition were similar for the φ = 0.66 and φ = 0.4. CO shows an inverted U-shaped trend with time, and peaks at φ = 0.5. The rate and amount of CO2 formation are inversely proportional to the equivalence ratio. The effect of equivalence ratio on CO2 is obvious when φ > 0.5. NO2 is the main component of NOX. When φ < 0.66, NOX shows a continuous increasing trend, while when φ ≥ 0.66, NOX shows an increasing and then stabilizing trend. Reaction path analysis showed that intermediates such as CH3 and CH4 were added to the CH4O to CH2O conversion stage as the equivalence ratio decreased with φ ≥ 0.5. New pathways, CH4O→CH3→CH2O and CH4O→CH3→CH4→CH2O, were added. At φ ≤ 0.5, new intermediates CHO2 and CH2O2 were added to the CH2O to CO2 conversion stage, and new pathways are added: CH2O→CO→CHO2→CO2, CH2O→CO→CO2, CH2O→CHO→CO→CHO2→CO2, and CH2O→CH2O2→CO2. The reduction in the number of radical reactions required for the conversion of NH3 to NO from five to two directly contributes to the large amount of NOX formation. Equivalent ratios from 1 to 0.33 corresponded to 12%, 21.4%, 34%, 46.95%, and 48.86% of NO2 remaining, respectively. This is due to the fact that as the equivalence ratio decreases, more O2 collides to form OH and some of the O2 is directly involved in the reaction forming NO2.

show abstract

Section: Methodsmentioning

confidence: 99%

Effect of Equivalence Ratio on Pollutant Formation in CH4O/H2/NH3 Blend Combustion

Sun,

Liu,

et al. 2023

Molecules

View full text Add to dashboard Cite

show abstract

“…22 Theoretical computational methods, such as reactive molecular dynamics (RMD) and density-functional theory (DFT), have shown great potential in understanding the mechanisms of chemical reactions that occur in a very short time. [23][24][25] Among these methods, RMD simulation based on the ReaxFF force field is the most effective, as it can describe larger systems and dynamic chemical reaction processes. The accuracy of ReaxFF is comparable to that of DFT, especially when evaluating reaction barriers and energies.…”

Section: Introductionmentioning

confidence: 99%

“…However, with the advancement of computer technology and simulation, there has been an increase in the investigation of chemical reactions from a microscopic perspective 22 . Theoretical computational methods, such as reactive molecular dynamics (RMD) and density‐functional theory (DFT), have shown great potential in understanding the mechanisms of chemical reactions that occur in a very short time 23–25 . Among these methods, RMD simulation based on the ReaxFF force field is the most effective, as it can describe larger systems and dynamic chemical reaction processes.…”

Section: Introductionmentioning

confidence: 99%

Revealing the pyrolysis mechanism of polypropylene cable insulation: A combined study of TG‐GC experiments and RMD/DFT simulations

Guo,

Wu,

Zhang

et al. 2024

J of Applied Polymer Sci

View full text Add to dashboard Cite

Styrene grafted polypropylene (PP‐g‐St) is one of the insulating materials for high voltage power cables. However, the process of pyrolysis gas generation in polypropylene cable insulation remains poorly understood. To address this knowledge gap, this study employed a combination of thermogravimetric‐gas chromatography experiments, density functional theory, and reactive molecular dynamics simulations. The experimental findings revealed that the pyrolysis gases primarily consisted of H2, CO, C2H4, and CH4. Higher temperatures were found to increase the yields of H2 and CO. The simulation results indicated that H2 and CO were generated through the rupture of less reactive olefins and radicals, while C2H4 was primarily produced by the rupture of CC bonds in the polypropylene chain. Additionally, CH4 was formed when CH3 groups captured hydrogen from other molecules. By the chain reaction mechanism, we enable the calculation of the activation energy of PP‐g‐St. This study provides a theoretical foundation for understanding the pyrolysis gas generation.

show abstract

“…Besides, there was potential safety risk of explosion at high pressures due to the explosive nature of acetylene. [19][20][21][22] The rest of the aforementioned methods usually involve expensive or toxic chemicals during the synthesis process. Therefore, it is necessary to develop a safe, economical and environmental friendly method for the synthesis of vinyl ethers.…”

Section: Introductionmentioning

confidence: 99%

Highly dispersed Cs₂O/SiO₂ catalysts for selective intramolecular dehydration of ethylene glycol monoethyl ether to ethyl vinyl ether

Tao,

Chen,

Bao

et al. 2024

Catal. Sci. Technol.

View full text Add to dashboard Cite

show abstract

Mechanism and safety analysis of acetylene decomposition explosion: A combined ReaxFF MD with DFT study

Cited by 22 publications

References 55 publications

Effect of Equivalence Ratio on Pollutant Formation in CH4O/H2/NH3 Blend Combustion

Effect of Equivalence Ratio on Pollutant Formation in CH4O/H2/NH3 Blend Combustion

Revealing the pyrolysis mechanism of polypropylene cable insulation: A combined study of TG‐GC experiments and RMD/DFT simulations

Highly dispersed Cs₂O/SiO₂ catalysts for selective intramolecular dehydration of ethylene glycol monoethyl ether to ethyl vinyl ether

Contact Info

Product

Resources

About

Mechanism and safety analysis of acetylene decomposition explosion: A combined ReaxFF MD with DFT study

Cited by 22 publications

References 55 publications

Effect of Equivalence Ratio on Pollutant Formation in CH4O/H2/NH3 Blend Combustion

Effect of Equivalence Ratio on Pollutant Formation in CH4O/H2/NH3 Blend Combustion

Revealing the pyrolysis mechanism of polypropylene cable insulation: A combined study of TG‐GC experiments and RMD/DFT simulations

Highly dispersed Cs2O/SiO2 catalysts for selective intramolecular dehydration of ethylene glycol monoethyl ether to ethyl vinyl ether

Contact Info

Product

Resources

About

Highly dispersed Cs₂O/SiO₂ catalysts for selective intramolecular dehydration of ethylene glycol monoethyl ether to ethyl vinyl ether