A ReaxFF-based molecular dynamics study of the pyrolysis mechanism of polyimide

Lu, Xu; Wang, Xuelei; Li, Qingmin; Huang, Xuwei; Han, Shuai; Wang, Gaoyong

doi:10.1016/j.polymdegradstab.2015.02.004

Cited by 107 publications

(44 citation statements)

References 26 publications

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“…Further equilibrium process at the constant T t was carried out with a NVT ensemble for 100 ps. Various reactions involving the thermal decomposition process took place in the two stages [11].…”

Section: Reaction Processmentioning

confidence: 99%

“…The effects of temperature (T t , ranging from 2000 to 3000 K with an interval of 200 K) on the reactive process were examined. The reason for setting a high temperature is to observe the slow and thermos-dynamically possible reactions taking the limitations of simulation time and the computational cost into account, which have been implemented in the previous investigations with reasonable results [11,17,23,31]. In addition, in order to discuss the effects of heating rate, β = 10, 25, 50, 75 and 100 K/ps were selected, respectively.…”

Section: Reaction Processmentioning

confidence: 99%

“…Temperature plays a significant role in the process of thermal decomposition [11,17]. In order to accelerate the dynamics for reactive MD simulations, high temperatures (T t ) ranging from 2000 to 3000 K with an interval of 200 K were chosen in the present study.…”

Section: Temperature-dependent Analysismentioning

confidence: 99%

“…Quantum mechanics (QM) is limited by its computationally expensive even though it can provide high accurate results [11]. Alternatively, molecular dynamic (MD) simulations are acceptable to examine the energy and product distribution evolutions at atomic scale based on force fields.…”

Section: Introductionmentioning

confidence: 99%

“…Alternatively, molecular dynamic (MD) simulations are acceptable to examine the energy and product distribution evolutions at atomic scale based on force fields. Conventional force field, which lacks describing of dissociation and formation of the covalent bond, is unavailable to examine the issues involving chemical reactions [11]. As for the initiation reaction and primary radicals formed in the decomposition process, reactive MD based on an extension of classical force field provided the mechanisms of chemical transformations in polymer-based materials, such as poly (methyl methacrylate) (PMMA) [12], polyisobutylene [13], PE, polypropylene (PP) and poly (isobutylene) (PIB) [14].…”

Section: Introductionmentioning

confidence: 99%

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

Liao

Meng

Huang

2018

Molecular Simulation

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In the present study, the thermal decomposition characteristics of polyethylene (PE) in oxygen-free and low oxygen content circumstances were examined by molecular dynamic (MD) simulations at atomic scale using reactive force field (ReaxFF). Temporal evolutions of species were captured reasonably during the processes of thermal decomposition. The effects of oxygen content, temperature and heating rate were also analysed. In addition, the kinetic properties were predicted with reliable parameters. The results show good agreements with the available ones, which illustrate that the species with two carbon atoms are the vast majority of final products. Higher oxygen content and temperature promote the generation of small molecules with carbon atom number less than or equal to 10. In the presence of oxygen, greater activation energy span and reaction order are calculated with lower adjust R 2 , which indicates complex reactions according to kinetic analysis. The initial decomposition temperature of PE is proportional to the heating rate owing to heat transfer lag.

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Section: Reaction Processmentioning

confidence: 99%

Section: Reaction Processmentioning

confidence: 99%

Section: Temperature-dependent Analysismentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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

Liao

Meng

Huang

2018

Molecular Simulation

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Polymer‐Based Synthetic Routes to Carbon‐Based Metal‐Free Catalysts

2018

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Carbons are increasingly important as possible alternatives to expensive metal catalysts owing to the wide range of chemical properties they can exhibit and the growing set of synthetic routes available to produce them. This Progress Report discusses the process of making catalytic carbons from polymeric precursors, focusing on mechanisms of carbonization and how the polymer structures and synthetic procedures affect the resulting carbons. In considering what is necessary to move laboratory catalytic carbons to industrial and commercial applications, the cost and complexity to produce them are a considerable challenge to overcome. Industrially produced carbons are typically made from biopolymers such as lignin while many of the catalytic carbons studied in literature are from synthetic polymers. Thus, studying polymer-derived carbons can provide insights into the carbonization process and the properties of catalytic carbons, which can subsequently be translated to improve biopolymerderived carbons in an economical way. Aspects of polymer carbonization discussed include carbonization mechanisms, effects of crosslinkers, polymer microstructure, heteroatom control, and effects nanostructuring.

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Upcycling Waste Thermosetting Polyimide Resins into High‐Performance and Sustainable Low‐Temperature‐Resistance Adhesives

Chen,

Liu,

et al. 2023

Advanced Materials

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Thermosetting polyimide (PI) has attracted extensive attention for its excellent properties, but the approaches to its end‐of‐life management are not sustainable, posing great threat to the ecosystem. Herein, this work proposes a mild, sustainable, and full recovery path for recycling waste carbon fiber reinforced phenylethynyl end‐capped PI resin composites. In addition to recycling reaction reagent and woven carbon fiber, degraded products (DPETI) can be fully and directly used as high‐performance and sustainable adhesives. DPETI exhibits strong adhesion to various surfaces, with a maximum adhesion strength of 1.84 MPa. Due to the strong supramolecular polymerization behavior without solvent dependence, DPETI demonstrates higher adhesive strength of 2.22 MPa in the extreme environment (−196 °C), which is maintained even after 10 cycles. This work sparks a new thinking for plastic wastes recycling that is to convert unrecyclable wastes into new and sustainable materials, which has the potential to establish new links within circular economies and influence the development of materials science.

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A ReaxFF-based molecular dynamics study of the pyrolysis mechanism of polyimide

Cited by 107 publications

References 26 publications

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

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

Polymer‐Based Synthetic Routes to Carbon‐Based Metal‐Free Catalysts

Upcycling Waste Thermosetting Polyimide Resins into High‐Performance and Sustainable Low‐Temperature‐Resistance Adhesives

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