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2020•Journal of Physics Conference SeriesOpen access

Comparison of molecular dynamics simulation methods of methane shockwave compression

А. В. Кудинов, S. A. Gubin, Yu. A. Bogdanova

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Abstract

Abstract 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

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Abstract 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

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Available abstract

Abstract 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

Key concepts: ReaxFF, Molecular dynamics, Methane, Compression (physics), Materials science, Chemistry, Chemical physics, Thermodynamics

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