Monte Carlo Calculations of Effective Surface Tension for Small Clusters

Author

Barbara N. Hale, Missouri University of Science and TechnologyFollow

Abstract

In this study we have calculated configurational Helmholtz free energy differences between n and n - 1 molecule water clusters and n and n - 1 atom argon clusters using classical effective atom-atom pair potentials and the Bennett-Metropolis Monte Carlo technique. When plotted versus n^-1/3 the slope of the free energy differences yields an effective surface tension, σ. It is found that these slopes display a universal (material independent) property related to the excess surface entropy/κ per molecule (or atom), Ω. For most materials (in the bulk liquid state) the latter quantity is about 2. The results indicate that clusters as small as n = 10 display bulk surface free energy properties. The temperature dependence of the effective surface tension for the model water clusters is also investigated and is consistent with a simple scaled form, (σ/κTρ^2/3_liquid ≈ Ω(T_c/T - 1), where T_c = 647 K and Ω = 1·9.

Recommended Citation

B. N. Hale, "Monte Carlo Calculations of Effective Surface Tension for Small Clusters," Australian Journal of Physics, vol. 49, no. 2, pp. 425 - 434, CSIRO, Jan 1996.

The definitive version is available at https://doi.org/10.1071/PH960425

Department(s)

Physics

International Standard Serial Number (ISSN)

0004-9506

Document Type

Article - Journal

Document Version

Citation

File Type

text

Language(s)

English

Rights

© 1996 CSIRO, All rights reserved.

Publication Date

01 Jan 1996