Experimental and ReaxFF MD study on the release characteristics of gaseous nitrogen during pressurized bituminous coal gasification

Fuel, Journal Year: 2024, Volume and Issue: 367, P. 131428 - 131428

Published: March 13, 2024

Language: Английский

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Analysis of the Permittivity of the Polyethylene Coating of Steel Pipes: Atomistic Simulation

Journal of Structural Chemistry, Journal Year: 2025, Volume and Issue: 66(1), P. 78 - 86

Published: Jan. 1, 2025

Language: Английский

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Atomic Oxygen Erosion Mechanism of Polyimide via Reactive Molecular Dynamics Simulation and Density Functional Theory Calculation

Polymer Degradation and Stability, Journal Year: 2024, Volume and Issue: 228, P. 110928 - 110928

Published: July 22, 2024

Language: Английский

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Synergistic effects of Co-pyrolysis on the immobilization and transformation of lead (Pb), chromium (Cr), nickel (Ni), and fluorine (F) in phosphogypsum-biomass mixtures

Journal of Environmental Management, Journal Year: 2024, Volume and Issue: 362, P. 121340 - 121340

Published: June 1, 2024

Language: Английский

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Revealing Reaction Mechanism of Mono-Methyl Aromatic Ring Structure in Coal Spontaneous Combustion Via Reaxff Molecular Dynamics

Published: Jan. 1, 2024

Mono-methyl polycyclic aromatic hydrocarbons as compositions of coal were employed to investigate the process spontaneous oxidation by ReaxFF molecular dynamics within range 2500 3500 K. Results showed that presence methyl group facilitated initial ring opening structure. The became unstable due loss or transfer hydrogen atoms. Subsequently, 6-membered transformed into a 5-membered 7-membered ring, ultimately leading opening. Hydroxyl (OH) formation included attack O OH radicals and combination radical with carbon atom, on chain tended migrate towards end chain. was oxidized an aldehyde (CHO) group, CHO produces CO. Increasing temperature enhanced gas production rate while yield wasn't affected. CO identified predominant product during reaction stages. Moreover, kinetic model for in these processes developed. With increase number rings, marked, but multiple-ring structures exhibited greater difficulty producing compared single-ring structures.

Language: Английский

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The effect of additives on the co-pelletization of sewage sludge and extraction residue on combustion behavior and off-gas emission reduction

Biomass and Bioenergy, Journal Year: 2024, Volume and Issue: 184, P. 107181 - 107181

Published: April 4, 2024

Language: Английский

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In-depth understanding the pyrolysis behavior of arginine: Combined experiments, ReaxFF molecular dynamics and DFT calculation study

Fuel, Journal Year: 2024, Volume and Issue: 381, P. 133401 - 133401

Published: Oct. 15, 2024

Language: Английский

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Insights into the influence of anions on the syngas production behavior of bio-wastes during molten salt thermal treatment

Fuel, Journal Year: 2024, Volume and Issue: 381, P. 133455 - 133455

Published: Oct. 25, 2024

Language: Английский

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Atomistic insights into formaldehyde (HCHO) high-temperature treatment and syngas production via ReaxFF MD simulations

Energy, Journal Year: 2024, Volume and Issue: 313, P. 133725 - 133725

Published: Nov. 6, 2024

Language: Английский

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Exploring the Pyrolysis Process of Simulated Oily Sludge: Kinetics, Mechanism, Product Distribution, and S/N elements migration

Journal of the Energy Institute, Journal Year: 2024, Volume and Issue: 118, P. 101882 - 101882

Published: Nov. 6, 2024

Language: Английский

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