Open AccessMolecular dynamics simulation of polymerization of the carbon under thermal decomposition of methane at constant volume
Author(s) -
А. В. Кудинов,
S. A. Gubin,
Yu. A. Bogdanova
Publication year - 2020
Publication title -
journal of physics. conference series
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.21
H-Index - 85
eISSN - 1742-6596
pISSN - 1742-6588
DOI - 10.1088/1742-6596/1686/1/012082
Subject(s) - methane , thermal decomposition , decomposition , polymerization , volume (thermodynamics) , molecular dynamics , constant (computer programming) , polymer , thermodynamics , materials science , thermal , carbon fibers , chemistry , computational chemistry , organic chemistry , physics , composite material , composite number , computer science , programming language
Thermal decomposition of methane was simulated at high temperature and pressure using the molecular dynamics method. The calculation was carried out employing ReaxFFlg potential. We show the dependence of the decomposition products on time and the results of methane polymerization at constant temperature. We also show the influence of gradual temperature decrease at the size of the polymers.