Molecular dynamics studies of evaporation and condensation coefficients in nucleation theory.

Autor: Schaaf, P., Senger, B., Voegel, J.-C., Bowles, R. K., Reiss, H.
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Zdroj: AIP Conference Proceedings; 2000, Vol. 534 Issue 1, p23, 4p, 3 Graphs
Abstrakt: A rate theory that accounts for multimolecular addition or loss of molecules from a cluster is developed for the homogeneous nucleation of a liquid from its metastable vapor. Molecular dynamics simulations of Lennard-Jones argon are used to study the evaporation coefficients of Stillinger type clusters. It is shown that steps involving the gain or loss of 2 or 3 atoms at a time make a significant contribution to the dynamics of cluster growth and that these multimolecular steps obey detailed balance. Studies of the lagtime, which to a first approximation should be related to the nucleation rate, shows that ln(t[sub 70]) is proportional to l/ln²(S), as predicted by classical nucleation theory. [ABSTRACT FROM AUTHOR]
Databáze: Complementary Index