Insights into the hydrolysis/alcoholysis/ammonolysis mechanisms of ethylene naphthalate dimer using density functional theory (DFT) method

Environmental Pollution, Journal Year: 2024, Volume and Issue: 349, P. 123965 - 123965

Published: April 11, 2024

Language: Английский

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Mechanism of formation H2 and CH4 by hydrolysis and alcoholysis of lignin: A density functional theory study

Journal of Analytical and Applied Pyrolysis, Journal Year: 2024, Volume and Issue: 181, P. 106602 - 106602

Published: June 19, 2024

Language: Английский

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Theoretical studies on ammonolysis depolymerization mechanism of lignin model compounds

Biomass and Bioenergy, Journal Year: 2025, Volume and Issue: 193, P. 107600 - 107600

Published: Jan. 9, 2025

Language: Английский

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Theoretical and experimental study on the reaction mechanism and toxicity evaluation of co-pyrolysis process of hydrogen halide and polyethylene terephthalate

Fuel, Journal Year: 2025, Volume and Issue: 390, P. 134665 - 134665

Published: Feb. 12, 2025

Language: Английский

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Investigations on acid/base-catalyzed hydrolysis mechanisms of mono(2-hydroxyethyl) terephthalate using quantum chemistry methods

Computational and Theoretical Chemistry, Journal Year: 2025, Volume and Issue: unknown, P. 115163 - 115163

Published: March 1, 2025

Language: Английский

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Molecular Level Understanding of Polyethylene Terephthalate (PET) Depolymerization in Base/Alcohol Hybrid Systems

ACS Applied Materials & Interfaces, Journal Year: 2025, Volume and Issue: unknown

Published: March 27, 2025

Polyethylene terephthalate (PET) depolymerization in base/alcohol hybrid systems represents a promising low-energy approach for chemically recycling PET waste into valuable monomers. This study investigates the mechanistic pathways of NaOH/alcohol solutions, emphasizing competing roles hydroxide and alkoxide species. Utilizing combination experimental techniques, density functional theory (DFT) calculations, molecular dynamics (MD) simulations, we explore how factors such as base concentration, alcohol chain length, pKa values alcohols influence efficiency pathways. Our findings indicate that ions (RO-) exhibit notably higher reactivity than (HO-), favoring an alcoholysis pathway system. Experimental results across series C1 to C5 show longer-chain alcohols, particularly 1-butanol, achieve conversion, although this does not align solely with simple nucleophilicity trends alkoxides. While DFT calculations reveal comparable activation energies various alkoxides depolymerization, MD simulations underscore significant role forming more stable or frequent interactions PET. Additionally, influenced by alcohol's pKa, directly impacts conversion. These suggest is governed balance between concentration alkoxide-PET interactions, rather alone. From practical perspective, incorporating long-chain cosolvents may enhance process but increases raw material costs approximately 30%. However, present safer sustainable alternative hazardous dichloromethane. work offers molecular-level understanding provides insights optimizing these efficient processes.

Language: Английский

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Reaction kinetics and application of polybutylene terephthalate alcoholysis for the preparation of recycled BHBT

Polymer, Journal Year: 2025, Volume and Issue: unknown, P. 128383 - 128383

Published: April 1, 2025

Language: Английский

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Multiscale mechanisms elucidation and kinetic modeling for polyethylene terephthalate separation pathways: A combined computational-experimental perspective on pyrolysis, hydrolysis, and alcoholysis processes

Separation and Purification Technology, Journal Year: 2025, Volume and Issue: unknown, P. 133293 - 133293

Published: April 1, 2025

Language: Английский

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Chemical recycling: comprehensive overview of methods and technologies

International Journal of Sustainable Engineering, Journal Year: 2024, Volume and Issue: 17(1), P. 124 - 148

Published: Oct. 28, 2024

Plastic pollution has emerged as a global environmental crisis, prompting the search for innovative solutions to manage and repurpose plastic waste sustainably. Chemical recycling garnered attention promising strategy address this challenge by converting discarded plastics into valuable feedstocks products. Drawing upon statistical data thorough review of literature, paper examines diverse methodologies technologies employed in chemical recycling, highlighting key advancements their potential economic impacts. The aim article is provide comprehensive overview various methods plastics. In article, reader offered detailed processing methods, including hydrolysis, glycolysis, enzymatic degradation, acid supercritical fluid depolymerisation, catalytic pyrolysis, fast microwave fluidised bed plasma gasification, steam oxidative hydrothermal liquefaction, biological electrochemical processing. literature cited allows gain an in-depth understanding processes at Technology Readiness Levels (TRL) 4 TRL 9, depending on chosen technology.

Language: Английский

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Mechanistic investigation on hydrolysis, alcoholysis, and ammonolysis of polyethylene terephthalate initiated by participation of calcium ions

Process Safety and Environmental Protection, Journal Year: 2024, Volume and Issue: unknown

Published: Dec. 1, 2024

Language: Английский

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