DOI: 10.1071/ph960425. Monte Carlo Calculations of Effective Surface Tension for Small Clusters

Monte Carlo Calculations of Effective Surface Tension for Small Clusters

10.1071/ph960425

Crossref journal-article

CSIRO Publishing

Australian Journal of Physics (67)

Abstract

In this study we have calculated configurational Helmholtz free energy differences between n and n – 1 molecule water clusters and nand 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 / κTρ2/3liquid ≈ Ω(Tc /T – 1), where Tc = 647 K and Ω = 1�9.

Bibliography

N Hale, B. (1996). Monte Carlo Calculations of Effective Surface Tension for Small Clusters. Australian Journal of Physics, 49(2), 425.

Authors 1

Barbara N Hale (first)

References 0 Referenced 47

None

Dates

Type	When
Created	12 years, 2 months ago (June 3, 2013, 8:40 p.m.)
Deposited	6 years, 9 months ago (Nov. 22, 2018, 9:28 p.m.)
Indexed	5 hours, 37 minutes ago (Aug. 31, 2025, 7:10 p.m.)
Issued	29 years, 8 months ago (Jan. 1, 1996)
Published	29 years, 8 months ago (Jan. 1, 1996)
Published Print	29 years, 8 months ago (Jan. 1, 1996)

Funders 0

None

BibTeX

@article{N_Hale_1996, title={Monte Carlo Calculations of Effective Surface Tension for Small Clusters}, volume={49}, ISSN={0004-9506}, url={http://dx.doi.org/10.1071/ph960425}, DOI={10.1071/ph960425}, number={2}, journal={Australian Journal of Physics}, publisher={CSIRO Publishing}, author={N Hale, Barbara}, year={1996}, pages={425} }

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  "abstract": "<jats:p>In this study we have calculated configurational Helmholtz free energy differences between n and n \u2013 1 molecule water clusters and nand n \u2013 1 atom argon clusters using classical effective atom-atom pair potentials and the Bennett\u2013Metropolis Monte Carlo technique. When plotted versus n\u20131/ 3 the slope of the free energy differences yields an effective surface tension, \u03c3. It is found that these slopes display a universal (material independent) property related to the excess surface entropy / \u03ba per molecule (or atom), \u03a9. 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, \u03c3\u00a0/ \u03baT\u03c12/3liquid \u2248 \u03a9(Tc\u00a0/T \u2013 1), where Tc = 647 K and \u03a9 = 1\ufffd9.</jats:p>",
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