Simulation of pyrolysis of crosslinked epoxy resin using ReaxFF molecular dynamics

Li, Guo; Hu, Peng; Luo, Wen; Zhang, Jianzhu; Yu, Huahua; Chen, Faliang; Zhang, Feizhou

doi:10.1016/j.comptc.2021.113240

Cited by 17 publications

(5 citation statements)

References 20 publications

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“…By adopting the bond-order formalism in a classical approach, ReaxFF implicitly describes the chemical bonds without costly QM calculations, giving insight into the biomass pyrolysis process and its carbonization. It can describe the bond breaking and formation during the chemical reactions, thereby exploring the complex carbonization reaction mechanisms at a nano/microscale, including different pyrolysis processes of various feedstocks as well as other chemical process mechanisms for producing biochar or other carbonaceous materials [29,30,52,55,59,64,[76][77][78][85][86][87][88][89][90][91][92][93][94][95][96][97][98][99][100], such as thermochemical reactions in combustion and energy systems [50,53,57,101], energetic and dissociative water properties under various conditions [56], properties of carbon nano-rings, carbon nanotube bundles, and crosslinked epoxy resins [66,67,102], inclusion of geometry-dependent charge calculations [75], to name a few. Biomass can produce biochar through thermochemical processes such as pyrolysis, gasification, and combustion [77].…”

Section: Carbonization Reactions In Biomass Pyrolysis Processesmentioning

confidence: 99%

Review on Characterization of Biochar Derived from Biomass Pyrolysis via Reactive Molecular Dynamics Simulations

Hu,

Wei

2023

J. Compos. Sci.

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Biochar is a carbon-rich solid produced during the thermochemical processes of various biomass feedstocks. As a low-cost and environmentally friendly material, biochar has multiple significant advantages and potentials, and it can replace more expensive synthetic carbon materials for many applications in nanocomposites, energy storage, sensors, and biosensors. Due to biomass feedstock species, reactor types, operating conditions, and the interaction between different factors, the compositions, structure and function, and physicochemical properties of the biochar may vary greatly, traditional trial-and-error experimental approaches are time consuming, expensive, and sometimes impossible. Computer simulations, such as molecular dynamics (MD) simulations, are an alternative and powerful method for characterizing materials. Biomass pyrolysis is one of the most common processes to produce biochar. Since pyrolysis of decomposing biomass into biochar is based on the bond-order chemical reactions (the breakage and formation of bonds during carbonization reactions), an advanced reactive force field (ReaxFF)-based MD method is especially effective in simulating and/or analyzing the biomass pyrolysis process. This paper reviewed the fundamentals of the ReaxFF method and previous research on the characterization of biochar physicochemical properties and the biomass pyrolysis process via MD simulations based on ReaxFF. ReaxFF implicitly describes chemical bonds without requiring quantum mechanics calculations to disclose the complex reaction mechanisms at the nano/micro scale, thereby gaining insight into the carbonization reactions during the biomass pyrolysis process. The biomass pyrolysis and its carbonization reactions, including the reactivity of the major components of biomass, such as cellulose, lignin, and hemicellulose, were discussed. Potential applications of ReaxFF MD were also briefly discussed. MD simulations based on ReaxFF can be an effective method to understand the mechanisms of chemical reactions and to predict and/or improve the structure, functionality, and physicochemical properties of the products.

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Section: Carbonization Reactions In Biomass Pyrolysis Processesmentioning

confidence: 99%

Review on Characterization of Biochar Derived from Biomass Pyrolysis via Reactive Molecular Dynamics Simulations

Hu,

Wei

2023

J. Compos. Sci.

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“…The carbon precursor of epoxy resin was chosen considering the easy availability in the market and the high purity of the as-produced carbon layer for highvoltage supercapacitors. 39,40 The Al foam with a porosity up to 95% was coated in situ with carbon through epoxy resin carbonization, which ensured the rapid ion diffusion and quick electron transfer, compared to the structure of carbon particles pasted on Al foil. In addition, it was validated that the ion pairs of EMIBF 4 were effectivley broken at the interface between the electrolyte and carbon to provide a high mobility, in agreement with the molecular dynamics simulation.…”

Section: Introductionmentioning

confidence: 97%

“…In this work, for the first time we reported that it was possible to fabricate an ultrafast EMIBF 4 -based EDLC using carbon-coated three-dimensional (3D) Al foam as both the electrode and current collector. The carbon precursor of epoxy resin was chosen considering the easy availability in the market and the high purity of the as-produced carbon layer for high-voltage supercapacitors. , The Al foam with a porosity up to 95% was coated in situ with carbon through epoxy resin carbonization, which ensured the rapid ion diffusion and quick electron transfer, compared to the structure of carbon particles pasted on Al foil. In addition, it was validated that the ion pairs of EMIBF 4 were effectivley broken at the interface between the electrolyte and carbon to provide a high mobility, in agreement with the molecular dynamics simulation. , As a result, the IL-based device exhibited an ultrafast response of up to 1.5 ms at 4 V, even much faster than most device prototypes using aqueous or organic electrolytes. ,, It possessed an ultrahigh rate of up to 3000 V s –1 , a superior area capacitance of 68 μF cm –2 , and an excellent specific mass capacitance of 68 mF g –1 at 120 Hz.…”

Section: Introductionmentioning

confidence: 99%

Ultrafast Nonvolatile Ionic Liquids-Based Supercapacitors with Al Foam-Enhanced Carbon Electrode

Zhang

Yang

Cui

et al. 2021

ACS Appl. Mater. Interfaces

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The ultrafast frequency response supercapacitor is a promising candidate for alternating current line filtering. We report the fabrication of a special structured ionic liquid-based supercapacitor with an ultrafast response of only 1.5 ms. The three-dimensional aluminum (Al) foam in situ coated with carbon layer (∼500 nm) serves as the novel, highly efficient electrode-current collector. The high porosity (95%) of Al foam allows the rapid ion diffusion and the as-obtained Al/C interface with atomic-level mixing allows the fast electron transfer, two crucial factors for ultrafast response. Hence, it possesses an excellent specific mass capacitance of 68 mF g–1 at 120 Hz, as well as an ultrahigh rate of up to 3000 V s –1. The supercapacitors exhibit frequency modulation performance in the range of 20 kHz to 16 MHz. They exhibit the similar even better alternating current filtering performance, as compared to the commercial aluminum electrolytic capacitors, detected at 10 Hz, 60 Hz, 100 Hz and 1 M Hz. These results suggest that, although ILs have high viscosity and low ion mobility, the IL-based supercapacitor has a great potential to be used as a device for alternating current line filtering, as well as providing nonvolatile and nonflammability safety.

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“…With a parameter set for hydrocarbon combustion, reactive MD has been applied to coal combustion and pyrolysis [16][17][18][19], pyrolysis of polyethylene [20], polycarbonate [21,22] and cellulose fibres [23]. Further to this, modelling of the thermal decomposition of cured epoxy resins [24][25][26] and their mechanical response [27] has elucidated unique insights into decomposition steps and failure modes that would have been challenging to determine experimentally.…”

Section: Graphical Abstract Introductionmentioning

confidence: 99%

Simulating the complete pyrolysis and charring process of phenol–formaldehyde resins using reactive molecular dynamics

et al. 2022

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We examine the mechanism of pyrolysis and charring of large (> 10,000 atom) phenol–formaldehyde resin structures produced using pseudo-reaction curing techniques with formaldehyde/phenol ratios of 1.0, 1.5 and 2.0. We utilise Reactive Molecular Dynamics (RMD) with a hydrocarbon oxidation parameter set to simulate the high-temperature thermal decomposition of these resins at 1500, 2500 and 3500 K. Our results demonstrate that the periodic removal of volatile pyrolysis gasses from the simulation box allows us to achieve near complete carbonisation after only 2 ns of simulation time. The RMD simulations show that ring openings play a significantly larger role in thermal decomposition than has previously been reported. We also identify the major phases of phenolic pyrolysis and elucidate some of the possible mechanisms of fragment formation and graphitisation from the RMD trajectories and compute the thermal and mechanical properties of the final pyrolysed structures. Graphical abstract

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Simulation of pyrolysis of crosslinked epoxy resin using ReaxFF molecular dynamics

Cited by 17 publications

References 20 publications

Review on Characterization of Biochar Derived from Biomass Pyrolysis via Reactive Molecular Dynamics Simulations

Review on Characterization of Biochar Derived from Biomass Pyrolysis via Reactive Molecular Dynamics Simulations

Ultrafast Nonvolatile Ionic Liquids-Based Supercapacitors with Al Foam-Enhanced Carbon Electrode

Simulating the complete pyrolysis and charring process of phenol–formaldehyde resins using reactive molecular dynamics

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