Simulation of carbon nanoparticle formation during rapid cooling of carbon gas

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Abstract

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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About the authors

Sergey A. Gubin

National Research Nuclear University MEPhI; N. N. Semenov Federal Research Center for Chemical Physics of the Russian Academy of Sciences

Author for correspondence.
Email: gubin_sa@mail.ru

Doctor of Science in physics and mathematics, professor, head of department, chief research scientist

Russian Federation, 31 Kashirskoe Sh., Moscow 115409; 4 Kosygin Str., Moscow 119991

Andrey V. Kudinov

National Research Nuclear University MEPhI

Email: swen379@gmail.com

postgraduate student

Russian Federation, 31 Kashirskoe Sh., Moscow 115409

Irina V. Maklashova

National Research Nuclear University MEPhI

Email: ivmaklashova@mephi.ru

senior lecturer

Russian Federation, 31 Kashirskoe Sh., Moscow 115409

Youlia A. Bogdanova

National Research Nuclear University MEPhI

Email: bogdanova.youlia@bk.ru

Candidate of Science in physics and mathematics, senior lecturer

Russian Federation, 31 Kashirskoe Sh., Moscow 115409

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Supplementary files

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2. Figure 1 Thermodynamic calculation of carbon gas cooling at ρ = 0.05 kg/m3

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3. 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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