Thermal decomposition behaviour of polyethylene in oxygen-free and low oxygen content circumstances by reactive molecular dynamic simulation

Liao, Lijuan; Meng, Changyu; Huang, Chuanjun

doi:10.1080/08927022.2018.1467011

Cited by 14 publications

(10 citation statements)

References 35 publications

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“…The main decomposition in the range 320–450 °C corresponds to the cleavage of CC bonds generating a number of alkanes and alkenes . During the thermal decomposition of chain‐like polymers, the chemical reactions involve mainly include chain scission, H‐abstraction, radical transfer, branching, cyclization, and depolymerization . The TG curves are identical and shift toward higher temperatures at increased heating rates and this is due to heat transfer lag that takes place at higher heating rates …”

Section: Resultsmentioning

confidence: 99%

“…The physical and chemical reactions during thermal decomposition are too complex and it is difficult to clarify through experimental analysis . Therefore, the development of a molecular level understanding of the thermal decomposition of polymers through computational tools using reactive molecular dynamic simulation and reactive force field simulation is an increasingly important area of research.…”

Section: Resultsmentioning

confidence: 99%

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Controlled copolymerization of 1‐octene and butyl methacrylate via RAFT and their nonisothermal model‐free thermokinetic decomposition study

Saikia

Baruah

Borphukan

et al. 2019

J. Polym. Sci. Part A: Polym. Chem.

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Reversible addition fragmentation chain transfer (RAFT) copolymerization of 1-octene and butyl methacrylate (BMA) was carried out for the first time using 4-cyano-4-(phenylcarbonothioylthio) pentanoic acid as RAFT agent in N,N 0 -dimethyl formamide. Poly (1-octene-co-BMA) copolymers with well-controlled molecular weights and narrow molecular weight distribution were obtained throughout the polymerization. The copolymers have been well characterized by different analytical techniques such as SEC, FT-IR, NMR, SEM, AFM, XRD, and TG analyses. FT-IR and NMR analyses confirmed the synthesis of poly(1-octene-co-BMA) copolymers. SEM and AFM analyses demonstrated the wavy-lamellar morphological structure of the copolymers. Thermogravimetric analysis revealed good thermal stability of poly(1-octene-co-BMA) copolymers synthesized via RAFT mediated polymerization. The thermokinetic parameters were evaluated by adopting model-free methods of Friedman and Flynn-Wall-Ozawa using the nonisothermal thermogravimetric data. The multivariate nonlinear regression analysis established the most appropriate kinetic model and the corresponding kinetic parameters of thermal decomposition of poly (1-octene-co-BMA) copolymers were also calculated.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Controlled copolymerization of 1‐octene and butyl methacrylate via RAFT and their nonisothermal model‐free thermokinetic decomposition study

Saikia

Baruah

Borphukan

et al. 2019

J. Polym. Sci. Part A: Polym. Chem.

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“…In the RMD simulation, we used high temperatures (e.g., 1600 K, 2000 K, 2400 K and 3000 K) to accelerate the aging process, so that the reaction could be seen in the short simulation time. Moreover, several studies have proved that despite the time and temperature differences, ReaxFF simulation and experiment results can still achieve excellent consistency [ 24 , 25 , 29 , 36 , 39 , 40 ].…”

Section: Models and Methodsmentioning

confidence: 99%

“…Therefore, the process of bond formation and dissociation can be well described. The ReaxFF has been successfully applied to various reaction systems, such as polymer [ 20 , 21 , 22 , 23 , 24 , 25 , 26 ], fossil fuels [ 27 , 28 , 29 ], energetic materials [ 30 , 31 , 32 ], combustion of small molecules [ 33 , 34 ], and transition metal catalysis [ 35 ]. Zhao et al studied the pyrolysis of polycarbonate (PC).…”

Section: Introductionmentioning

confidence: 99%

How Small Molecules Affect the Thermo-Oxidative Aging Mechanism of Polypropylene: A Reactive Molecular Dynamics Study

Zhang

Cao

et al. 2021

Polymers

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Understanding the aging mechanism of polypropylene (PP) is fundamental for the fabrication and application of PP-based materials. In this paper, we present our study in which we first used reactive molecular dynamics (RMD) simulations to explore the thermo-oxidative aging of PP in the presence of acetic acid or acetone. We studied the effects of temperature and oxygen on the aging process and discussed the formation pathways of typical small molecule products (H2, CO, CO2, CH4, C2H4, and C2H6). The effect of two infection agents, acetic acid and acetone, on the aging reaction was analyzed emphatically. The simulation results showed that acetone has a weak impact on accelerating the aging process, while acetic acid has a significant effect, consistent with previous experimental studies. By tracking the simulation trajectories, both acetic acid and acetone produced small active free radicals to further react with other fragment products, thus accelerating the aging process. The first reaction step of acetic acid is often the shedding of the H atom on the hydroxyl group, while the reaction of acetone is often the shedding of the H atom or the methyl. The latter requires higher energy at lower temperatures. This is why the acceleration effect of acetone for the thermo-oxidative aging of PP was not so significant compared to acetic acid in the experimental temperature (383.15 K).

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“…Different force field parameters have been investigated for different elements, 28–33 which allowed the ReaxFF to be successfully applied for catalytic reactions 30 and organic combustions 34–35 . Chemowent 36 used, for the first time, the ReaxFF for carbon‐silicon systems to describe the thermal degradation of PDMS.…”

Section: Introductionmentioning

confidence: 99%

Molecular dynamics simulation of thermal degradation of silicone grease using reactive force field

Wei

Jia

et al. 2020

J of Applied Polymer Sci

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Silicone grease, consisting of polydimethylsiloxane (PDMS) chains and silica, has been widely used in electrical power systems; this causes thermal aging of silicone grease at high temperatures. In this study, the thermal degradation process of silicone grease was analyzed at different temperatures using reactive force field (ReaxFF). The effects of different factors, such as silica surface chemistry and oxygen content, on the final products have been studied. The results showed that the final products can be divided into two main categories: small gaseous molecules and large‐molecule products. The number of gaseous hydrocarbon products and their unsaturation increased with increasing temperature. The large‐molecule products were consisted of silica and surrounding PDMS chains, which were broken and reorganized during the thermal degradation process. The time interval required for the formation of the large‐molecule products is larger when silica with a modified surface is used. The addition of oxygen during thermal degradation provided a new decomposition route. The O/Si ratio in the residue of silica grease increased while the C/Si ratio decreased with the increasing oxygen content. A new method for the generation of SiO2 residues in a sufficient oxygen environment was proposed based on the reactions between oxygen and Si–CH3.

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Thermal decomposition behaviour of polyethylene in oxygen-free and low oxygen content circumstances by reactive molecular dynamic simulation

Cited by 14 publications

References 35 publications

Controlled copolymerization of 1‐octene and butyl methacrylate via RAFT and their nonisothermal model‐free thermokinetic decomposition study

Controlled copolymerization of 1‐octene and butyl methacrylate via RAFT and their nonisothermal model‐free thermokinetic decomposition study

How Small Molecules Affect the Thermo-Oxidative Aging Mechanism of Polypropylene: A Reactive Molecular Dynamics Study

Molecular dynamics simulation of thermal degradation of silicone grease using reactive force field

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