title: Homogeneous nucleation in supersaturated vapors of methane, ethane, and carbon dioxide predicted by brute force molecular dynamics.
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 10(6) 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(-1) accessible to the direct simulation approach. Simulation results are compared to the classical nucleation theory (CNT) as well as the modification 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.
authors.affiliation: Institute of Thermodynamics and Thermal Process Engineering, Universität Stuttgart, Pfaffenwaldring 9, 70550 Stuttgart, Germany.
authors.forename: Martin
authors.initials: M
authors.lastname: Horsch
authors.forename: Jadran
authors.initials: J
authors.lastname: Vrabec
authors.forename: Martin
authors.initials: M
authors.lastname: Bernreuther
authors.forename: Sebastian
authors.initials: S
authors.lastname: Grottel
authors.forename: Guido
authors.initials: G
authors.lastname: Reina
authors.forename: Andrea
authors.initials: A
authors.lastname: Wix
authors.forename: Karlheinz
authors.initials: K
authors.lastname: Schaber
authors.forename: Hans
authors.initials: H
authors.lastname: Hasse