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arXiv · 0904.0836

Homogeneous nucleation in supersaturated vapors of methane, ethane, and carbon dioxide predicted by brute force molecular dynamics

Martin Horsch·Jadran Vrabec·Martin Bernreuther·Sebastian Grottel·Guido Reina·Andrea Wix·Karlheinz Schaber·Hans Hasse
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Abstract

Molecular dynamics (MD) simulation is applied to the condensation process of supersaturated vapors of methane, ethane, and carbon dioxide. Simulations of systems with up to a million particles were conducted with a massively parallel MD program. This leads to reliable statistics and makes nucleation rates down to the order of 10^30/(m^3 s) accessible to the direct simulation approach. Simulation results are compared to the classical nucleation theory (CNT) as well as the theory of Laaksonen, Ford, and Kulmala (LFK) which introduces a size dependence of the specific surface energy. CNT describes the nucleation of ethane and carbon dioxide excellently over the entire studied temperature range, whereas LFK provides a better approach to methane at low temperatures.

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Martin Horsch, Jadran Vrabec, Martin Bernreuther, Sebastian Grottel, Guido Reina, Andrea Wix, Karlheinz Schaber, Hans Hasse. 2009-04-06. Homogeneous nucleation in supersaturated vapors of methane, ethane, and carbon dioxide predicted by brute force molecular dynamics. https://doi.org/10.1063/1.2907849

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