Thermal decomposition mechanism of some hydrocarbons by ReaxFF-based molecular dynamics and density functional theory study

Xin, Liyong; Liu, Chao; Liu, Yang; Huo, Erguang; Li, Qibin; Wang, Xurong; Cheng, Qinglin

doi:10.1016/j.fuel.2020.117885

Cited by 65 publications

(31 citation statements)

References 42 publications

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“…An alternative simulation approach is reactive MD that can capture chemical reactions [138,139]. Especially, reactive MD simulations using ReaxFF [66] have been used to investigate thermal decomposition of various chemical species, including hydrocarbon fuels [140][141][142], polymers [143], insulation gas [144], refrigerants [145,146], energetic materials [147,148], and phosphate-based lubricant additives [149,150]. One ReaxFF parameter set has been developed specifically for a phosphonium IL [67].…”

Section: Thermal Stabilitymentioning

confidence: 99%

Review of Molecular Dynamics Simulations of Phosphonium Ionic Liquid Lubricants

et al. 2022

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Phosphonium ionic liquids (ILs) have various uses, including as environmentally benign lubricants and lubricant additives. The properties and behavior of these ILs depend on their chemical composition, i.e., cation and anion combination, and the operating conditions. One approach to understanding the relationships between composition, conditions, and lubricant-relevant properties is classical molecular dynamics simulation. Although this research area is still emerging, it is growing rapidly, so a review of the topic is timely.Here, we review force field-based molecular dynamics simulations of phosphonium ILs, with emphasis on physical, chemical, and thermal properties relevant to lubricants. Properties reported in previous studies are density, viscosity, self-diffusivity, ionic conductivity, heat capacity, and thermal stability, as well as interactions with other compounds, including H 2 O and CO 2 , and solid surfaces. The effects of anion and cation, as well as conditions such as temperature, on these properties are identified and analyzed in terms of anion-cation structure, orientation, and interactions. Finally, trends are summarized and opportunities for future research are identified.

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Section: Thermal Stabilitymentioning

confidence: 99%

Review of Molecular Dynamics Simulations of Phosphonium Ionic Liquid Lubricants

et al. 2022

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“…It was also reported that the energy barriers for proton-transfer reactions are much lower than other reactions in thermal decomposition of hydrocarbons. 64 Once the first proton-transfer reaction happens, the newly formed species can take part in subsequent reactions as a reactant. In fact, all reactions that happen at higher temperatures involve the products of the first proton-transfer reactions (protonated anions and deprotonated cations) either directly or indirectly.…”

Section: Themogravimetric Experimentsmentioning

confidence: 99%

“…58,59 Among reactive MD force fields, ReaxFF 60 has been developed for a wide range of materials and processes. ReaxFF MD simulations have been used to investigate thermal decomposition of various chemical species, including polymers, 61 hydrocarbon fuels, [62][63][64] refrigerants, 65,66 insulation gas, 67 energetic materials, 68,69 and phosphate-based lubricant additives. 70,71 For ILs specifically, ReaxFF MD simulations have been used to study interactions between ILs and carbon dioxide for gas separation applications, 72 hypergolicity, 73 and electrolyte reduction pathways.…”

Section: Introductionmentioning

confidence: 99%

Thermal decomposition of phosphonium salicylate and phosphonium benzoate ionic liquids

Khajeh

Rahman

Liu

et al. 2022

Journal of Molecular Liquids

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“…To describe the bond breaking and formation and investigate the complex chemical reactions [12], Adir van Duin developed the reactive force field (ReaxFF) [13]. For the reaction systems involving reactant, transition state, and product, the computational cost of ReaxFF molecular dynamics (MD) simulations is almost as low as that of non-reactive force field, and its computational accuracy is close to that of quantum mechanics.…”

Section: Introductionmentioning

confidence: 99%

Thermal decomposition and fire‐extinguishing mechanism of N(CF₂CF₃)₃ by ReaxFF‐based molecular dynamics simulation and density functional theory calculation

Tao

Cheng

Xing

et al. 2022

Int J of Quantum Chemistry

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Since halon fire‐extinguishing agents are forbidden to be used due to environmental concerns, it is necessary to explore new environmentally friendly fire‐extinguishing agents. Perfluorotriethylamine (N(CF2CF3)3) with good physicochemical properties is a potential substitute for halons. To evaluate its practicability as the halon substitute, the thermal decomposition performance and mechanism of N(CF2CF3)3 were systematically investigated by combining experiment and theory in this study. The initiation reaction of N(CF2CF3)3 thermal decomposition was calculated by density functional theory. The reactive molecular dynamics simulations based on the reactive force field were used to investigate the thermal decomposition process of N(CF2CF3)3 at different temperatures, including the intermediates, decomposition temperature, and product distribution. To examine the actual fire‐extinguishing performance of N(CF2CF3)3, its fire‐extinguishing concentration in the n‐heptane‐air flame was measured by the cup‐burner method. Finally, the chemical fire‐extinguishing mechanism of N(CF2CF3)3 was proposed. N(CF2CF3)3 was pyrolyzed during the interaction with flame, producing the fire extinguishing radical CF3∙, which further consumed the active H∙ and OH∙ radicals by reactions.

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Thermal decomposition mechanism of some hydrocarbons by ReaxFF-based molecular dynamics and density functional theory study

Cited by 65 publications

References 42 publications

Review of Molecular Dynamics Simulations of Phosphonium Ionic Liquid Lubricants

Review of Molecular Dynamics Simulations of Phosphonium Ionic Liquid Lubricants

Thermal decomposition of phosphonium salicylate and phosphonium benzoate ionic liquids

Thermal decomposition and fire‐extinguishing mechanism of N(CF₂CF₃)₃ by ReaxFF‐based molecular dynamics simulation and density functional theory calculation

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Thermal decomposition mechanism of some hydrocarbons by ReaxFF-based molecular dynamics and density functional theory study

Cited by 65 publications

References 42 publications

Review of Molecular Dynamics Simulations of Phosphonium Ionic Liquid Lubricants

Review of Molecular Dynamics Simulations of Phosphonium Ionic Liquid Lubricants

Thermal decomposition of phosphonium salicylate and phosphonium benzoate ionic liquids

Thermal decomposition and fire‐extinguishing mechanism of N(CF2CF3)3 by ReaxFF‐based molecular dynamics simulation and density functional theory calculation

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Product

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Thermal decomposition and fire‐extinguishing mechanism of N(CF₂CF₃)₃ by ReaxFF‐based molecular dynamics simulation and density functional theory calculation