ReaxFF molecular dynamics study on the pyrolysis process of cyclohexanone

Arvelos, Sarah; Abrahão, Odonı́rio; Hori, Carla Eponina

doi:10.1016/j.jaap.2019.05.009

Cited by 45 publications

(14 citation statements)

References 84 publications

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“…55,56 The continuous functions are parametrized against the quantum mechanics (QM) or experimental data, allowing for the ReaxFF simulations on significantly larger systems than QM-based methods with comparable accuracy. As such, the ReaxFF method has been widely used to investigate the chemistry of large carbon systems, such as pyrolysis and combustion of carbonaceous compounds, [57][58][59][60][61] oxidation of hydrocarbons, [62][63][64][65] and graphitization of carbon fiber precursors. 34,54,66,67 In this work, we implement the ReaxFF C/H/O/N-2019 force field parameters 54 to simulate the carbonization process of PAN-based blend precursors, with a focus on the carbonization chemistry for various O-containing polymers reacting with PAN as well as their structural characterizations associated with the crystallography and the predictions for mechanical properties.…”

Section: Simulation and Experimental Methodsmentioning

confidence: 99%

Section: Simulation and Experimental Methodsmentioning

confidence: 99%

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Cost-effective carbon fiber precursor selections of polyacrylonitrile-derived blend polymers: carbonization chemistry and structural characterizations

et al. 2022

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Section: Simulation and Experimental Methodsmentioning

confidence: 99%

Section: Simulation and Experimental Methodsmentioning

confidence: 99%

Cost-effective carbon fiber precursor selections of polyacrylonitrile-derived blend polymers: carbonization chemistry and structural characterizations

et al. 2022

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“…The system energy is calculated using the ReaxFF CHO-2016 forcefield . Transferability of the adopted forcefield has been well demonstrated by applications to pyrolysis and combustion of different hydrocarbons, such as cyclohexanone and JP-10. , More descriptions of the formalism can be found in previous literatures about ReaxFF . The incorporated ChemTraYzer (CTY) module of ADF software, together with the individual ReacNetGenerator (RNG) package, is selected to process simulation trajectories .…”

Section: Methodsmentioning

confidence: 99%

Inhomogeneity Effects on Reactions in Supercritical Fluids: A Computational Study on the Pyrolysis of n-Decane

Wang

Liu

2022

JACS Au

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Supercritical fluids exhibit peculiar inhomogeneity, which strongly affects reaction behaviors in them. However, explanations for inhomogeneity and its effect on reactions are both ambiguous so far. Here, we provide an atomic-level understanding of inhomogeneity effects on reactions via the computational method, with the example of n -decane pyrolysis under supercritical conditions. We describe the characteristic pyrolysis behaviors through collective variable-driven hyperdynamics (CVHD) simulations and explain the inhomogeneity of supercritical n -decane as the coexistence of gas-like and liquid-like atoms by a trained machine learning classifier. Due to their specific local environment, the appearance of liquid-like atoms under supercritical conditions significantly increases the type and frequency of bimolecular reactions and eventually causes changes in product distributions. Future research with this method is expected to extend the effect of inhomogeneity on other reactions under supercritical conditions or other condensed phases.

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“…It is a common practice in ReaxFF to employ high temperatures (e.g. up to 4600K) in order to get results in real-time [31]. Initially, simulation temperatures were set between 3000K and 3750K with an incremental temperature ∆T of 250K.…”

Section: Annealing Simulationsmentioning

confidence: 99%

“…Finally, Ace, which is generally not detected in abundance in both experiments and MD, forms only between the 2000 to 3000K range. Such high temperatures were chosen as it is a simulation condition where reactions in ReaxFF-MD are generally expected to occur, as seen in literature[31].…”

mentioning

confidence: 99%

Kinetic modeling of the pyrolysis of propylene glycol

AlGemayel¹,

Honein²,

Hellani³

et al. 2022

Eng. Sci.

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A kinetic model was developed to predict product evolution during the thermal degradation of propylene glycol (PG) under N2 atmosphere. Main aldehydes that form from PG pyrolysis are formaldehyde (FA), acetaldehyde (AA), propanal (PA), acetone (Ace), glyoxal (GA) and methyglyoxal (MGA). Activation energies (Ea) of the proposed reaction pathways were determined experimentally under a range of temperatures via sequential parameter estimation and quasi-steady state approximation assumption. They were compared against Arrhenius parameters derived from ReaxFF-MD for aldehyde formation, with Ea errors between 3% for PA and up to 39% for Ace.ReaxFF-MD was also employed to assess reaction pathways and to compute Arrhenius parameters for PG cracking. PG decomposes at Ea=1.86E+05J/mol and A0=6.84E+13s -1 . Model predictions were in agreement with experimental results and proved dehydration of PG to propylene oxide as the dominant pathway, which then undergoes ring opening to produce propen-1-ol and propen-2-ol. The two enols tautomerize to PA, Ace and FA-the major products from PG pyrolysis. Proposed elementary reactions were further studied on ReaxAMS to assess reaction pathways and transition states via the Nudged Elastic Band (NEB) method. This study's findings constitute a critical step in putting forward a comprehensive mathematical model for predicting toxicants in ECIG emissions.

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ReaxFF molecular dynamics study on the pyrolysis process of cyclohexanone

Cited by 45 publications

References 84 publications

Cost-effective carbon fiber precursor selections of polyacrylonitrile-derived blend polymers: carbonization chemistry and structural characterizations

Cost-effective carbon fiber precursor selections of polyacrylonitrile-derived blend polymers: carbonization chemistry and structural characterizations

Inhomogeneity Effects on Reactions in Supercritical Fluids: A Computational Study on the Pyrolysis of n-Decane

Kinetic modeling of the pyrolysis of propylene glycol

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