Enviar artigo por via de e-mail Simulation of carbon nanoparticle formation during rapid cooling of carbon gas
- Autores: Gubin S.A.1,2, Kudinov A.V.1, Maklashova I.V.1, Bogdanova Y.A.1
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Afiliações:
- National Research Nuclear University MEPhI
- N. N. Semenov Federal Research Center for Chemical Physics of the Russian Academy of Sciences
- Edição: Volume 15, Nº 1 (2022)
- Páginas: 3-10
- Seção: Articles
- URL: https://bakhtiniada.ru/2305-9117/article/view/288287
- DOI: https://doi.org/10.30826/CE22150101
- ID: 288287
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Resumo
On the basis of quasi-equilibrium thermodynamics and molecular dynamics modeling of the process of nanoparticle formation during rapid cooling of carbon gas heated to a high temperature at constant density, the possible pathway for the synthesis of nanocarbon particles is identified through condensation from the gas phase. Thermodynamic calculations take into account the increased enthalpy of formation for carbon nanoparticles. Based on the results of molecular dynamics calculations, three parameterizations of reaction-force fields (ReaxFF-CHO, ReaxFF-c2013, and ReaxFF-PAH) are recommended for molecular dynamics modeling of nanocarbon particle formation.
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Sobre autores
Sergey Gubin
National Research Nuclear University MEPhI; N. N. Semenov Federal Research Center for Chemical Physics of the Russian Academy of Sciences
Autor responsável pela correspondência
Email: gubin_sa@mail.ru
Doctor of Science in physics and mathematics, professor, head of department, chief research scientist
Rússia, 31 Kashirskoe Sh., Moscow 115409; 4 Kosygin Str., Moscow 119991Andrey Kudinov
National Research Nuclear University MEPhI
Email: swen379@gmail.com
postgraduate student
Rússia, 31 Kashirskoe Sh., Moscow 115409Irina Maklashova
National Research Nuclear University MEPhI
Email: ivmaklashova@mephi.ru
senior lecturer
Rússia, 31 Kashirskoe Sh., Moscow 115409Youlia Bogdanova
National Research Nuclear University MEPhI
Email: bogdanova.youlia@bk.ru
Candidate of Science in physics and mathematics, senior lecturer
Rússia, 31 Kashirskoe Sh., Moscow 115409Bibliografia
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Figure 1 Thermodynamic calculation of carbon gas cooling at ρ = 0.05 kg/m3
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Figure 2 Snapshots of carbon nanostructure formation at ρ = 0.05 kg/m3 in time: (a) τ = 0 ns; (b) 0.60; (c) 0.65; (d) 0.70; (e) 0.80; (f ) 0.85; (g) 0.98; (h) 1.06, and (i) τ = 2.50 ns
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