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Journal of Physical Studies 13(1), Article 4004 [6 pages] (2009)
DOI: https://doi.org/10.30970/jps.13.4004 STEADY-STATE MOLECULAR DYNAMICS SIMULATION OF VAPOUR TO LIQUID NUCLEATION WITH McDONALD'S D\AE{}MONM. Horsch, S. Miroshnichenko, J. Vrabec*
University of Paderborn, Thermodynamics and Energy Technology (ThEt), |
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The most interesting step of condensation is the nucleus formation up to the critical size. In a closed system, this is an instationary process, as the vapour is depleted by the emerging liquid phase. This imposes a limitation on direct molecular dynamics (MD) simulation of nucleation by affecting the properties of the vapour to a significant extent so that the nucleation rate varies over simulation time. Grand canonical MD with McDonald's daemon is discussed in the present contribution and applied for sampling both nucleation kinetics and steady-state properties of a supersaturated vapour. The idea behind the new approach is to simulate the production of nuclei up to a given size for a specified supersaturation. In that way, nucleation is studied by a steady-state simulation. A series of simulations is conducted for the truncated and shifted Lennard-Jones fluid which accurately describes the fluid phase coexistence of noble gases and methane. The classical nucleation theory is found to overestimate the free energy of nucleus formation and to deviate by two orders of magnitude from the nucleation rate below the triple point at high supersaturations.
PACS number(s): 05.70.Ln, 64.70.F-, 36.40.Sx