A study on co-pyrolysis mechanisms of biomass and polyethylene via ReaxFF molecular dynamic simulation and density functional theory

Wang, Yuzhuo; Li, Yingjie; Zhang, Chunxiao; Liguo, Yang; Fan, Xuesen; Chu, Leizhe

doi:10.1016/j.psep.2021.04.002

Cited by 74 publications

(13 citation statements)

References 53 publications

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“…As presented in Figure d,e, the higher temperature led to a sharp increase in the content of <C15 hydrocarbons. Similar results were also reported via molecular dynamic simulation, ,, showing that the increase in pyrolysis temperature facilitates the depropagation reactions to form light molecules.…”

Section: Resultssupporting

confidence: 85%

“…Therefore, the intermediate radicals from the random scission of CC bonds play a critical role in numerous reactions during the polymer pyrolysis process. , Liu et al investigated the mechanism of pyrolysis of HDPE via reactive molecular dynamics simulation, and the product distribution and primary gas product evolution with the pyrolysis temperature agreed with the experimental results obtained from Py-GC–MS. The homolysis, β-scission, radical propagation, and recombination based on the radical reaction mechanism have been confirmed by ReaxFF MD simulations. , Liu et al reported that pyrolysis of polycarbonate via Py-GC–MS could provide an experimental foundation to uncover the pyrolysis mechanism. Therefore, the detailed mechanism of product formation lied on the Py-GC–MS and TG/DSC–MS experiments, which provided the main volatile composition was discussed above and is illustrated in Figure .…”

Section: Resultsmentioning

confidence: 83%

“…The homolysis, β-scission, radical propagation, and recombination based on the radical reaction mechanism have been confirmed by ReaxFF MD simulations. 64,65 Liu et al 66 reported that pyrolysis of polycarbonate via Py-GC−MS could provide an experimental foundation to uncover the pyrolysis mechanism. Therefore, the detailed mechanism of product formation lied on the Py-GC−MS and TG/DSC−MS experiments, which provided the main volatile composition was discussed above and is illustrated in Figure 5.…”

Section: ■ Experimental Sectionmentioning

confidence: 99%

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Kinetics, Product Evolution, and Mechanism for the Pyrolysis of Typical Plastic Waste

Zhang

Wang

et al. 2021

ACS Sustainable Chem. Eng.

123

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This research investigates the kinetic, product evolution, mechanism of polyethylene (PE), polypropylene (PP), and a simulated mixture of plastic waste (SMP) via TGA/DSC−MS and Py-GC−MS. The pyrolysis reactions were predominantly endothermic, and the main degradation stage of PE, PP, and SMP ranged from 389.85 to 502.17 °C, from 374.91 to 495.15 °C, and from 368.30 to 496.29 °C, respectively. The kinetic results showed that polyolefin pyrolysis was identified to be the geometrical contraction models with apparent activation energies of 224.31−235.32 kJ mol −1 for PE and 199.00−207.66 kJ mol −1 for PP, respectively. The SMP pyrolysis follows the first-order reaction models, and its apparent activation energy was 185.29−199.54 kJ mol −1 . Polyolefin pyrolysis products only contain C 4 −C 35 paraffin with linear alkenes for PE and branch or cyclic alkenes for PP. The large amounts of benzene radicals in the pyrolysis of SMP tended to form aromatics. The pyrolysis behavior and product formation mechanism of the plastic waste could make available practical implications for the reactor design and parameter optimization.

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Section: Resultssupporting

confidence: 85%

Section: Resultsmentioning

confidence: 83%

Section: ■ Experimental Sectionmentioning

confidence: 99%

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Kinetics, Product Evolution, and Mechanism for the Pyrolysis of Typical Plastic Waste

Zhang

Wang

et al. 2021

ACS Sustainable Chem. Eng.

123

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“…There are studies that focus on the interaction, mechanism, and synergy of co-pyrolysis while adding different types of feedstocks. One study on using cellulose and polyethylene was found to lead to CH formation leading to an improvement in fuel products; further studies on molecular dynamic simulation and density functional theory enhanced the production of fuels of high quality [ 32 ]. One study used a multi-technology approach to understand the synergistic effects of co-pyrolysis of seaweed and rice husk and concluded that deoxidization effects changed the products distribution [ 33 ].…”

Section: Co-pyrolysis and Potential Chars For Water Treatmentmentioning

confidence: 99%

A review of prospects and current scenarios of biomass co-pyrolysis for water treatment

Zuhara

Mackey

Al‐Ansari

et al. 2022

Biomass Conv. Bioref.

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With ever-growing population comes an increase in waste and wastewater generated. There is ongoing research to not only reduce the waste but also to increase its value commercially. One method is pyrolysis, a process that converts wastes, at temperatures usually above 300 °C in a pyrolysis unit, to carbon-rich biochars among with other useful products. These chars are known to be beneficial as they can be used for water treatment applications; certain studies also reveal improvements in the biochar quality especially on the surface area and pore volume by imparting thermal and chemical activation methods, which eventually improves the uptake of pollutants during the removal of inorganic and organic contaminants in water. Research based on single waste valorisation into biochar applications for water treatment has been extended and applied to the pyrolysis of two or more feedstocks, termed co-pyrolysis, and its implementation for water treatment. The co-pyrolysis research mainly covers activation, applications, predictive calculations, and modelling studies, including isotherm, kinetic, and thermodynamic adsorption analyses. This paper focuses on the copyrolysis biochar production studies for activated adsorbents, adsorption mechanisms, pollutant removal capacities, regeneration, and real water treatment studies to understand the implementation of these co-pyrolyzed chars in water treatment applications. Finally, some prospects to identify the future progress and opportunities in this area of research are also described. This review provides a way to manage solid waste in a sustainable manner, while developing materials that can be utilized for water treatment, providing a double target approach to pollution management.

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“…In the presence of polyethylene, hydrogenation reactions readily occurred, contributing to the production of furanol (Wang et al 2021c).…”

Section: Cellulose Pyrolysis Mechanismmentioning

confidence: 99%

Computer simulation in lignocellulosic biomass conversion processes: A review

Kong

2022

BioRes

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Much attention has been paid to the solubilization and conversion processes of cellulose, hemicellulose, and lignin to produce high value-added chemicals and fuels. Computer simulation shows great potential in understanding the conversion process of plant biomass. This paper reviewed the solubilization processes, catalytic conversion, and pyrolysis of cellulose, hemicellulose, and lignin by density functional theory and molecular dynamics. The authors also provide prospects for the challenges and future developments in this area.

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A study on co-pyrolysis mechanisms of biomass and polyethylene via ReaxFF molecular dynamic simulation and density functional theory

Cited by 74 publications

References 53 publications

Kinetics, Product Evolution, and Mechanism for the Pyrolysis of Typical Plastic Waste

Kinetics, Product Evolution, and Mechanism for the Pyrolysis of Typical Plastic Waste

A review of prospects and current scenarios of biomass co-pyrolysis for water treatment

Computer simulation in lignocellulosic biomass conversion processes: A review

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