Carbon, volume 170, pages 606-620

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

Publication typeJournal Article
Publication date2020-12-01
Journal: Carbon
Quartile SCImago
Q1
Quartile WOS
Q1
Impact factor10.9
ISSN00086223
General Chemistry
General Materials Science
Abstract
Molecular dynamics with reactive interatomic potentials is the only computationally feasible approach for modeling at the atomistic level the formation of carbon nanoparticles from gas state. Such models require thousands of atoms and millions of time steps that is beyond the current capabilities of first principles electronic structure calculations. A continuously growing variety of available reactive interatomic potentials for carbon requires their careful validation for a particular molecular system and pressure-temperature conditions. In this work we consider a generic example process of carbon nanoparticle formation at cooling of the gas phase and compare different AIREBO and ReaxFF reactive models. Three main processes of clusterization, change of hybridization and graphitization are analysed and used for comparison of potentials. Ab initio density functional theory and parameterized density functional tight-binding calculations together with experimental data available are used for validation of the reactive models considered. We highlight the detected problems of some well-known reactive potentials and conclude with three models that can be selected as the best options for molecular dynamics simulations of pure carbon nanoparticle formation.

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Orekhov N. et al. High temperature pure carbon nanoparticle formation: Validation of AIREBO and ReaxFF reactive molecular dynamics // Carbon. 2020. Vol. 170. pp. 606-620.
GOST all authors (up to 50) Copy
Orekhov N., Ostroumova G., Stegailov V., Stegailov V. High temperature pure carbon nanoparticle formation: Validation of AIREBO and ReaxFF reactive molecular dynamics // Carbon. 2020. Vol. 170. pp. 606-620.
RIS |
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RIS Copy
TY - JOUR
DO - 10.1016/j.carbon.2020.08.009
UR - https://doi.org/10.1016%2Fj.carbon.2020.08.009
TI - High temperature pure carbon nanoparticle formation: Validation of AIREBO and ReaxFF reactive molecular dynamics
T2 - Carbon
AU - Orekhov, Nikita
AU - Ostroumova, Gulnaz
AU - Stegailov, Vladimir
AU - Stegailov, Vladimir V.
PY - 2020
DA - 2020/12/01 00:00:00
PB - Elsevier
SP - 606-620
VL - 170
SN - 0008-6223
ER -
BibTex
Cite this
BibTex Copy
@article{2020_Orekhov
author = {Nikita Orekhov and Gulnaz Ostroumova and Vladimir Stegailov and Vladimir V. Stegailov},
title = {High temperature pure carbon nanoparticle formation: Validation of AIREBO and ReaxFF reactive molecular dynamics},
journal = {Carbon},
year = {2020},
volume = {170},
publisher = {Elsevier},
month = {dec},
url = {https://doi.org/10.1016%2Fj.carbon.2020.08.009},
pages = {606--620},
doi = {10.1016/j.carbon.2020.08.009}
}
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