Water site headerMasthead Island, Great Barrier Reef Print-me keygo to Water Visitor Book contributions
Go to my page Water Structure and Science

Radii and Occupancy of the Shells of Expanded Clusters


The occupancies of the shells of expanded clusters are shown below. The radii are given from the center of a modeled super-cluster (thirteen complete but overlapping icosahedra; 6½ ˣ 280  =1820 water molecules) to the center of the outermost oxygen atoms. The number of water molecules and  interstitial cavities are given, together with the percentage of singly (n1), doubly (n2), trebly (n3), and tetra (n4) hydrogen-bonded water molecules, assuming that no outer water molecules are further hydrogen-bonded. On this basis, the second to last column gives the percentage hydrogen bonding (100% = each water molecule has a share in four hydrogen bonds) within the cluster (see Graph below). The number of

H–bonds/H2O give an indication of the enthalpic stability/H2O of the cluster, with the entropic stability inversely indicated by the number of water molecules present. The larger clusters, therefore, become relatively more stable at lower temperatures and higher enthalpic stability per H2O molecule.

 

Shell content in the expanded cluster
Shell Radius
nm
Water
molecules
Cavities % n1 % n2 % n3 % n4 %
H-bonds

H-bonds

/H2O

  0.00   1            
1 0.38 20   0 0 100 0 75.0 1.50
  0.54   12            
2 0.66 20   50 0 0 50 62.5 1.25
3 0.80 60   0 0 60 40 85.0 1.70
  0.97   12            
4 1.07 60   38 0 0 63 71.9 1.44
5 1.14 60   0 0 55 45 86.4 1.73
6 1.23 60   0 0 43 57 89.3 1.79
  1.35   60            
7 1.43 60   18 0 18 65 82.4 1.65
8 1.48 60   30 0 0 70 77.5 1.55
9 1.51 60   0 13 26 61 87.0 1.74
  1.51   12            
10 1.59 30   0 18 12 69 87.8 1.76
11 1.63 60   0 16 11 73 89.1 1.78
12 1.75 60   0 10 20 70 90.2 1.80
13 1.78 60  

9

9 9 73 86.6 1.73
  1.81   60            
14 1.82 60   8 8 8 75 87.7 1.75
15 1.87 20   0 16 11 73 89.3 1.79
16 1.91 120   0 14 9 77 90.8 1.82
17 2.06 60   6 13 2 78 88.2 1.76
18 2.07 60   6 6 14 74 88.9 1.78
19 2.10 120   0 5 13 82 94.1 1.88
  2.12   12            
20 2.17 20   2 5 11 82 93.4 1.87
  2.17   60            
21 2.19 30   2 3 16 80 93.5 1.87
22 2.23 60   2 2 15 81 93.9 1.88
23 2.27 60   0 7 14 79 93.0 1.86
24 2.33 60   4 4 13 78 91.0 1.82
25 2.35 120   0 12 12 75 90.8 1.82
26 2.41 120   0 0 23 77 94.3 1.89
  2.43   12            
27 2.47 120   0 7 11 82 93.8 1.88
28 2.47 60   0 0 20 80 94.9 1.90
  2.47   60            
  2.54   20            
29 2.66 60   0 0 20 80 95.1 1.90
  2.94   12            

 

 

Hydrogen bonding in expanded water clusters.


H-bonding graph

 

 

 

Home | Site Index | Icosahedral water clusters | Super-cluster structures | Evidence for icosahedral clusters | LSBU | Top

 

This page was established in 2003 and last updated by Martin Chaplin on 29 October, 2021


Creative Commons License
This work is licensed under a Creative Commons Attribution
-Noncommercial-No Derivative Works 2.0 UK: England & Wales License