High temperature pure carbon nanoparticle formation: Validation of AIREBO and ReaxFF reactive molecular dynamics

Orekhov, Nikita; Ostroumova, Gulnaz; Stegaĭlov, V. V.

doi:10.1016/j.carbon.2020.08.009

Cited by 63 publications

(17 citation statements)

References 131 publications

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“…It is much smaller than Ṫ = 10 − 1000 K/ps of Ref. [22], but still larger then the experimental one of Ṫ ∼ 10 −4 K/ps [21], which is hardly achievable in present MD simulations due to a high computational cost. As a reasonable compromise between the precision and computational expenses we used the modified version of the Adaptive Intermolecular Reactive Empirical Bond Order potential (AIREBO) [23], with nonbonded pairwise interactions described by Morse potential (AIREBO-M) [24].…”

Section: A Model Of Bulk Amorphous Carboncontrasting

confidence: 60%

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Collision of nanoparticles of covalently bound atoms. Impact of stress-dependent adhesion

Tsukanov,

Brilliantov

2021

Preprint

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The impact of nanoparticles (NPs) comprised of atoms with covalent bonding is investigated numerically and theoretically. We use recent models of covalent bonding of carbon atoms and elaborate a numerical model of amorphous carbon (a-C) NPs, which may be applied for modelling soot particles. We compute the elastic moduli of the a-C material which agree well with the available data. We reveal an interesting novel phenomenon -stress dependent adhesion, which refers to stress-enhanced formation of covalent bonds between contacting surfaces. We observe that the effective adhesion coefficient linearly depends on the maximal stress between the surfaces and explain this dependence. We compute the normal restitution coefficient for colliding NPs and explore the dependence of the critical velocity, demarcating bouncing and aggregative collisions, on the NP radius. Using the obtained elastic and stress-dependent adhesive coefficients we develop a theory for the critical velocity. The predictions of the theory agree very well with the simulation results.

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Section: A Model Of Bulk Amorphous Carboncontrasting

confidence: 60%

“…Similar to Ref. [21] we used a relatively low cooling rate of dT /dt = Ṫ ≤ 1.4 K/ps. It is much smaller than Ṫ = 10 − 1000 K/ps of Ref.…”

Section: A Model Of Bulk Amorphous Carbonmentioning

confidence: 99%

Collision of nanoparticles of covalently bound atoms. Impact of stress-dependent adhesion

Tsukanov,

Brilliantov

2021

Preprint

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“…The effect of ultrafast cooling rate for pure carbon gas at 6000 K and polymer carbonization at 1273 K were investigated by using ReaxFF MD simulations. [38,39] They showed that fast quenching from 6000-2500 K produces onion like fullerene molecules. The structure was mostly sp 2 carbon hybridized consisting large amount of hexagon ring along with pentagon and heptagon.…”

Section: Introductionmentioning

confidence: 99%

Graphitization of low-density amorphous carbon for electrocatalysis electrodes from ReaxFF reactive dynamics

Hossain

Zhang

Cheng

et al. 2021

Carbon

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This is a PDF file of an article that has undergone enhancements after acceptance, such as the addition of a cover page and metadata, and formatting for readability, but it is not yet the definitive version of record. This version will undergo additional copyediting, typesetting and review before it is published in its final form, but we are providing this version to give early visibility of the article. Please note that, during the production process, errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain.

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“…Meanwhile, the decomposition degree of HFO in the A2 system is basically the same as that in the A0 system. However, the amount of C x particles generated in the system is directly related to the amount of solid precipitation, 23 and the degree of HFO decomposition, at the same time, is also closely related to the gas insulation performance. After comprehensively considering these two factors, it can be considered that the A1 system (HFO–N 2 –O 2 gas mixture) has a better solid precipitate suppression effect and application potential.…”

Section: Resultsmentioning

confidence: 99%

Inhibition Effect of Solid Products and DC Breakdown Characteristics of the HFO1234Ze(E)–N₂–O₂ Ternary Gas Mixture

Liu

Wang

et al. 2021

ACS Omega

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HFO1234ze(E) is an environmentally friendly SF 6 substitute gas with prominent application potential. To suppress the generation of the HFO1234ze(E) solid decomposition products, which may cause great hazards to the gas–solid insulation strength, a gas mixing scheme screening method based on the reactive force field (ReaxFF) molecular dynamics (MD) simulation was innovatively proposed. The simulation results show that the inhibitory effect of O 2 on the formation of HFO1234ze(E) solid products is better than those of CO 2 and CF 4 . Further study shows that when O 2 accounts for 3.33% of the gas mixture, the solid precipitate content is reduced by 48%. The experimental study shows that an O 2 content of 3.33% can inhibit the generation of solid products by more than 50%. Besides, compared with HFO1234ze(E)-N 2 , the DC breakdown voltage of HFO1234ze(E)-N 2 -O 2 is slightly increased, and the breakdown voltage dispersion degree and continuous breakdown voltage drop rate are decreased. This work gives a feasible solution for the suppression of HFO1234ze(E) solid decomposition products and provides an efficient method for solving similar problems of environmentally friendly insulating gas in C/F/O/N systems.

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High temperature pure carbon nanoparticle formation: Validation of AIREBO and ReaxFF reactive molecular dynamics

Cited by 63 publications

References 131 publications

Collision of nanoparticles of covalently bound atoms. Impact of stress-dependent adhesion

Collision of nanoparticles of covalently bound atoms. Impact of stress-dependent adhesion

Graphitization of low-density amorphous carbon for electrocatalysis electrodes from ReaxFF reactive dynamics

Inhibition Effect of Solid Products and DC Breakdown Characteristics of the HFO1234Ze(E)–N₂–O₂ Ternary Gas Mixture

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High temperature pure carbon nanoparticle formation: Validation of AIREBO and ReaxFF reactive molecular dynamics

Cited by 63 publications

References 131 publications

Collision of nanoparticles of covalently bound atoms. Impact of stress-dependent adhesion

Collision of nanoparticles of covalently bound atoms. Impact of stress-dependent adhesion

Graphitization of low-density amorphous carbon for electrocatalysis electrodes from ReaxFF reactive dynamics

Inhibition Effect of Solid Products and DC Breakdown Characteristics of the HFO1234Ze(E)–N2–O2 Ternary Gas Mixture

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Product

Resources

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Inhibition Effect of Solid Products and DC Breakdown Characteristics of the HFO1234Ze(E)–N₂–O₂ Ternary Gas Mixture