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A Monte Carlo study of water clusters

✍ Scribed by Michael R. Mruzik

Publisher
Elsevier Science
Year
1977
Tongue
English
Weight
427 KB
Volume
48
Category
Article
ISSN
0009-2614

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✦ Synopsis

The free energy, internal energy and entropy for water clusters of 8 and 64 molecules have been calculated using the Monte Carlo method and both the Lie-Clementi (C-XII) and Stillinger (ST2) potential functions. Detailed structural data for a cluster of 64 water molecules was also obtained by averaging over a large number of confgurations. Average dipole orientations and radial density distributions indicated that individual water molecules were not particularly restricted to futed orientations and that general ordering tendencies were small.

πŸ“œ SIMILAR VOLUMES

Structure of water; A Monte Carlo calcul
Structure of water; A Monte Carlo calculation
✍ J.A. Barker; R.O. Watts πŸ“‚ Article πŸ“… 1969 πŸ› Elsevier Science 🌐 English βš– 189 KB

## An a priori calculation of the energy, specific heat and radial distribution function of liquid water at 250C is made using the NIonte Carlo technique and an intermolecular pair potential determined by Row- linson from the properties of ice and steam. Aareement with experiment is sufficiently g