MD simulation of heterogeneous vapor nucleation on a solid surface

Kholmurodov, K. T.; Yasuoka, K.; Zeng, X. C.
August 2000
AIP Conference Proceedings;2000, Vol. 534 Issue 1, p253
Academic Journal
Molecular dynamics simulations of nucleation of a supersaturated Lennard-Jones vapor confined between parallel solid walls have been performed. The walls in the system, unlike the structure-less one [K.Yasuoka, G. T. Gao, and X. C. Zeng, J. Chem. Phys. 112, pp.4279-4285 (2000)], are simulated in a more realistic fashion. The particles in the vapor and the solid walls are exactly the same and are described by the same Lennard-Jones potential. The walls are fixed in place in an fcc lattice structure by a combination of the restoring tethering forces and constraint mechanism. The restoring potential confines wall atoms to their lattice sites at the equilibrium state. The walls during simulations are thermostatted, so the heat being dissipated through conduction to the walls, as it is in an experiment [S. T. Cui, P. T. Cummings, and H. D. Cochran, J. Chem. Phys. 111, pp.1273-1280 (1999)]. Condensation of a supersaturated vapor on a solid surface is investigated with the increasing strength of the wall-vapor interaction. The wall surfaces are the same (100) surface, but with the different strengths of the attraction of vapor atoms: strongly adsorbing wall (with ε[sub 1]=ε ) and weakly adsorbing wall (with ε[sub 2]=0.1ε). Transition from a metastable supersaturated vapor phase to a stable condensed state is studied by monitoring the molecular dynamics configurations of the system in real time and identifying the short-lived droplet nucleus.


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