Diamond and Related Materials, volume 94, pages 14-20

Reactive molecular-dynamics study of onion-like carbon nanoparticle formation

Ostroumova Gulnaz ^{1, 2}

Orekhov Nikita

Stegailov Vladimir

Orekhov Nikita D. ^{1, 2}

Stegailov Vladimir V. ^{1, 2, 3}

Hide authors affiliations Show authors affiliations: 3 affiliations

Joint Institute for High Temperatures of the Russian Academy of Sciences, Moscow, Russia |

Moscow Institute of Physics and Technology, Moscow Region, Dolgoprudny, Russia |

National Research University Higher School of Economics, Moscow, Russia |

Publication type: Journal Article

Publication date: 2019-04-01

Elsevier

Journal: Diamond and Related Materials

Quartile SCImago

Quartile WOS

Impact factor: 4.1

ISSN: 09259635

DOI: 10.1016/j.diamond.2019.01.019

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Materials Chemistry

General Chemistry

Electronic, Optical and Magnetic Materials

Electrical and Electronic Engineering

Mechanical Engineering

Abstract

Formation of carbon nanoparticles is an important type of complex non-equilibrium processes that require precise atomistic theoretical understanding. In this work, we consider the process of ultrafast cooling of pure carbon gas that results in nucleation of an onion-like fullerene. The model is based on molecular dynamics simulation with the interaction between carbon atoms described via a reactive ReaxFF model. We study the consecutive stages of fullerene-like nanoparticle formation and identify the corresponding temperature ranges. Analysis of hybridization and graphitization reveals the underlying microscopic mechanisms connected with rearrangements of dihedral angles and density changes.

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Citations by journals

	1 2 3 4 5
Carbon	Carbon, 5, 23.81% Carbon 5 publications, 23.81%
Journal of Physics: Conference Series	Journal of Physics: Conference Series, 2, 9.52% Journal of Physics: Conference Series 2 publications, 9.52%
Diamond and Related Materials	Diamond and Related Materials, 2, 9.52% Diamond and Related Materials 2 publications, 9.52%
Fluid Phase Equilibria	Fluid Phase Equilibria, 1, 4.76% Fluid Phase Equilibria 1 publication, 4.76%
Journal of Chemical Physics	Journal of Chemical Physics, 1, 4.76% Journal of Chemical Physics 1 publication, 4.76%
Coatings	Coatings, 1, 4.76% Coatings 1 publication, 4.76%
Physics Reports	Physics Reports, 1, 4.76% Physics Reports 1 publication, 4.76%
Environmental Pollution	Environmental Pollution, 1, 4.76% Environmental Pollution 1 publication, 4.76%
Chemical Physics	Chemical Physics, 1, 4.76% Chemical Physics 1 publication, 4.76%
Lobachevskii Journal of Mathematics	Lobachevskii Journal of Mathematics, 1, 4.76% Lobachevskii Journal of Mathematics 1 publication, 4.76%
Lecture Notes in Computer Science	Lecture Notes in Computer Science, 1, 4.76% Lecture Notes in Computer Science 1 publication, 4.76%
Communications in Computer and Information Science	Communications in Computer and Information Science, 1, 4.76% Communications in Computer and Information Science 1 publication, 4.76%
Journal of Parallel and Distributed Computing	Journal of Parallel and Distributed Computing, 1, 4.76% Journal of Parallel and Distributed Computing 1 publication, 4.76%
Monthly Notices of the Royal Astronomical Society	Monthly Notices of the Royal Astronomical Society, 1, 4.76% Monthly Notices of the Royal Astronomical Society 1 publication, 4.76%
High Temperature	High Temperature, 1, 4.76% High Temperature 1 publication, 4.76%
	1 2 3 4 5

Citations by publishers

	2 4 6 8 10 12
Elsevier	Elsevier, 12, 57.14% Elsevier 12 publications, 57.14%
IOP Publishing	IOP Publishing, 2, 9.52% IOP Publishing 2 publications, 9.52%
Pleiades Publishing	Pleiades Publishing, 2, 9.52% Pleiades Publishing 2 publications, 9.52%
Springer Nature	Springer Nature, 2, 9.52% Springer Nature 2 publications, 9.52%
American Institute of Physics (AIP)	American Institute of Physics (AIP), 1, 4.76% American Institute of Physics (AIP) 1 publication, 4.76%
Multidisciplinary Digital Publishing Institute (MDPI)	Multidisciplinary Digital Publishing Institute (MDPI), 1, 4.76% Multidisciplinary Digital Publishing Institute (MDPI) 1 publication, 4.76%
Oxford University Press	Oxford University Press, 1, 4.76% Oxford University Press 1 publication, 4.76%
	2 4 6 8 10 12

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Ostroumova G. et al. Reactive molecular-dynamics study of onion-like carbon nanoparticle formation // Diamond and Related Materials. 2019. Vol. 94. pp. 14-20.

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Ostroumova G., Orekhov N., Stegailov V., Orekhov N. D., Stegailov V. Reactive molecular-dynamics study of onion-like carbon nanoparticle formation // Diamond and Related Materials. 2019. Vol. 94. pp. 14-20.

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RIS Copy

TY - JOUR

DO - 10.1016/j.diamond.2019.01.019

UR - https://doi.org/10.1016%2Fj.diamond.2019.01.019

TI - Reactive molecular-dynamics study of onion-like carbon nanoparticle formation

T2 - Diamond and Related Materials

AU - Ostroumova, Gulnaz

AU - Orekhov, Nikita

AU - Stegailov, Vladimir

AU - Orekhov, Nikita D.

AU - Stegailov, Vladimir V.

PY - 2019

DA - 2019/04/01 00:00:00

PB - Elsevier

SP - 14-20

VL - 94

SN - 0925-9635

ER -

BibTex

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BibTex Copy

@article{2019_Ostroumova,

author = {Gulnaz Ostroumova and Nikita Orekhov and Vladimir Stegailov and Nikita D. Orekhov and Vladimir V. Stegailov},

title = {Reactive molecular-dynamics study of onion-like carbon nanoparticle formation},

journal = {Diamond and Related Materials},

year = {2019},

volume = {94},

publisher = {Elsevier},

month = {apr},

url = {https://doi.org/10.1016%2Fj.diamond.2019.01.019},

pages = {14--20},

doi = {10.1016/j.diamond.2019.01.019}

}

Found error?

Publisher

Elsevier

Journal

Diamond and Related Materials

Quartile SCImago

Quartile WOS

Impact factor

4.1

ISSN

09259635 (Print)

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