Comparison of molecular dynamics simulation methods of methane shockwave compression

Shockwave compression of methane was simulated using the molecular dynamics method with Hugoniostat and MSST approach. The calculation was carried out employing ReaxFFlg potential. We show comparison of simulated Hugoniots for pressure range 0,1-44 GPa and times required for simulation run of two di...

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Bibliographic Details
Published in:Journal of physics. Conference series 2020-12, Vol.1686 (1), p.12081
Main Authors: Kudinov, A V, Gubin, S A, Bogdanova, Yu A
Format: Article
Language:English
Subjects:
Methane
Molecular dynamics
Physics
Simulation
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Summary:Shockwave compression of methane was simulated using the molecular dynamics method with Hugoniostat and MSST approach. The calculation was carried out employing ReaxFFlg potential. We show comparison of simulated Hugoniots for pressure range 0,1-44 GPa and times required for simulation run of two different methods. We also compare two ReaxFF potentials: ReaxFF(2008) and ReaxFF-lg
ISSN:1742-6588
1742-6596
DOI:10.1088/1742-6596/1686/1/012081