Research output: Contribution to journal › Article › peer-review
Water clusters, (H2O)n, of varying sizes (n = 8, 12, 16, 20, 24, 28, 32, 36, and 40) have been studied at different temperatures from 0 to 200 K using molecular dynamics simulations. Transitions between solid and liquid phases were investigated to estimate the melting temperature of the clusters. Although the melting temperatures showed non-monotonic behaviour as a function of cluster size, their general tendency follows the classical relationship Tm ∞ n-1/3 to the cluster size n. Moreover, it was observed that the liquid-solid surface tension decreased with the cluster size in a similar way to the liquid-vapour surface tension in bulk water. Upon cooling, ice-like crystals were formed from the smaller clusters with n up to 20, while the larger clusters were transformed to glassy structures. The decrease in the glass transition temperature with the cluster size was observed to be much less than the corresponding melting temperature. The mutual order of the melting and glass-transition temperatures were found to be reversed compared with that observed for bulk water.
Original language | English |
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Pages (from-to) | 941-951 |
Number of pages | 11 |
Journal | Molecular Physics |
Volume | 100 |
Issue number | 7 |
DOIs | |
State | Published - 10 Apr 2002 |
ID: 75470234