A small-system ensemble Monte Carlo simulation of supersaturated vapor : Evaluation of barrier to nucleation

Research output: Journal Publications and ReviewsRGC 21 - Publication in refereed journalpeer-review

55 Scopus Citations
View graph of relations

Author(s)

Detail(s)

Original languageEnglish
Pages (from-to)294-300
Journal / PublicationJournal of Chemical Physics
Volume112
Issue number1
Publication statusPublished - 1 Jan 2000
Externally publishedYes

Abstract

A small-system grand canonical ensemble Monte Carlo method is developed to evaluate cluster size distribution and barrier to the nucleation in a supersaturated Lennard-Jones vapor. The theoretical foundation is a physical cluster theory in which the Stillinger cluster is used as a prototypical physical cluster. Using method of Mayer's cluster expansion, the cluster-vapor interaction is effectively taken into account. From a separate canonical ensemble Monte Carlo simulation using a test particle method, the averaged volume of the cluster is obtained and is also incorporated in the small-system ensemble simulation. By this implementation our simulation is computationally more efficient compared to that based on the n/v Stillinger cluster theory in that instead of searching the saddle point on a two-dimensional free energy surface (a function of cluster size n and volume v) one needs only to find the peak on a free energy curve (a function of n only). A comparison with the height of barrier obtained from a large-system ensemble Monte Carlo simulation [K. Oh and X. C. Zeng, J. Chem. Phys. 110, 4471 (1999)] shows that omission of the vapor-cluster attraction can cause an overestimation of the height by several kBT. © 2000 American Institute of Physics.

Bibliographic Note

Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].