Noncatalytic Reduction of Nitrogen Oxide and Soot Inhibition during Cocombustion with Biotar: The Molecular Dynamics Modeling Approach

The Journal of Physical Chemistry A, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 15, 2025

Cocombustion with biomass tar is a potential method for NO reduction during fossil fuel combustion. In this work, the molecular dynamic based on reactive force field was used to study by phenol, which typical model compound. Results indicate that phenol undergoes significant decomposition at 3000 K, resulting in formation of small fragments accompanied generation large molecular, network-structured soot particles. At higher temperatures (3500 K), morphology produced from certain degree change. It evolves two-dimensional network structure three-dimensional particulate structure. Soot particles are products thermal process phenol. acts as an oxidant process, significantly inhibiting process. Phenol also promotes NO. The corresponding ratios 52%, 76%, and 89% 1500, 2000, 2500 K respectively. CO, H2O, N2 were three most important reaction phenol–NO interaction. HNO intermediate combination H radical main route HNO. can be seen quickly initial stage. calculated activated energies oxidation 30.47 50.85 kJ/mol,

Language: Английский

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Ammonia Co-firing with Coal: A Review of the Status and Prospects

Energy & Fuels, Journal Year: 2024, Volume and Issue: 38(17), P. 15861 - 15886

Published: Aug. 20, 2024

The reduction of the emissions CO2, especially from coal-fired power plants, is an important topic due to caused greenhouse effect. Ammonia/coal co-firing considered as a practical means reduce CO2 without necessitating significant overhaul existing infrastructure, presenting potential avenue for energy transition. Despite promise, there exists limited research on ammonia co-firing. On basis applications worldwide and its fuel properties, this study begins by introducing combustion characteristics ammonia, addressing challenges, outlining future development trends combustion. Subsequently, in-depth exploration ammonia/coal conducted, evaluating both technical economic feasibility. discussion encompasses thorough review dynamics, pollutant emissions, resultant impact boilers offer holistic perspective paradigm. Through comprehensive overview, paper strives provide theoretical reference large-scale application technology in evolving landscape.

Language: Английский

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Ammonia-rich pyrolysis mechanism of pyridine derivatives: A study based on ReaxFF molecular dynamics simulation

Fuel, Journal Year: 2025, Volume and Issue: 391, P. 134770 - 134770

Published: Feb. 21, 2025

Language: Английский

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Study on the Effect of the Electron Density-Characterized Groups on the Nitrogen Transformation during Coal Pyrolysis

The Journal of Physical Chemistry A, Journal Year: 2025, Volume and Issue: unknown

Published: May 12, 2025

This paper clarifies the effects of functional groups on nitrogen migration during coal pyrolysis by utilizing density theory (DFT) calculations and support vector regression (SVR) modeling. First, study evidences enhanced electron-donating (EDGs) inhibition electron-withdrawing (EWGs). For example, for pyridine pyrolysis, inclusion -NH2 (EDG) is found to decrease endothermicity maximal barrier involved in HCN generation from 612.6 292.3 kJ/mol 624.2 296.0 kJ/mol, respectively. Second, DFT Rdkit descriptors are filtered constrain SVR model predict activation energy reaction energy. The results highlight importance S_type descriptor. Finally, TG-FTIR experiments using 2-pyridinecarboxylic acid 2-hydroxypyridine as test samples performed validate accelerated EDG group decelerated EWG, showing accordance with our All these findings will offer valuable insights understanding coal.

Language: Английский

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Exploring pyrolysis characteristics and combustion mechanism of polypropylene dust via experiments and molecular dynamic simulation

Journal of Analytical and Applied Pyrolysis, Journal Year: 2024, Volume and Issue: 186, P. 106909 - 106909

Published: Dec. 11, 2024

Language: Английский

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Pyrolysis Kinetics of Polytetrafluoroethylene (PTFE)

International Journal of Quantum Chemistry, Journal Year: 2025, Volume and Issue: 125(3)

Published: Feb. 3, 2025

ABSTRACT Polytetrafluoroethylene (PTFE) is widely used in fields such as propellants and flame retardants. However, this still a vacancy of detailed kinetic mechanisms to describe the complete decomposition PTFE gas phase. The current work addresses issue by conducting ab initio calculations for key reactions involved pyrolysis system. potential energy surfaces (PESs) unimolecular bimolecular are determined at DLPNO‐CCSD(T)/cc‐pVTZ//B3LYP‐D3/6–31++G(d,p) level. Rate constants branching ratios main reaction pathways calculated solving RRKM master equation, thermochemical properties related species DLPNO‐CCSD(T)/CBS level via atomization method. study found that initial dominated CC scission free radical (H, OH, CF, CF 2 , 3 ) abstraction reactions, forming corresponding species. Further β‐CC dominate overall kinetics continuously generate . Self‐decomposition radical–driven produce small molecules HF, FOH, 4 This provides quantitative predictions gas‐phase will lay solid foundation development combustion degradation.

Language: Английский

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The Influence of NH ₃ On Coal Combustion Characteristics and Nitrogen Reaction Pathways with ReaxFF MD Simulation

Combustion Science and Technology, Journal Year: 2025, Volume and Issue: unknown, P. 1 - 18

Published: March 3, 2025

Language: Английский

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