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). 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 last column gives the percentage hydrogen bonding (100% = each water molecule has a share in four hydrogen bonds) within the cluster (see Graph below).

 

Shell content in the expanded cluster
Shell Radius
nm
Water
molecules
Cavities % n1 % n2 % n3 % n4 %
H–bonds
  0.00   1          
1 0.38 20   0 0 100 0 75.0
  0.54   12          
2 0.66 20   50 0 0 50 62.5
3 0.80 60   0 0 60 40 85.0
  0.97   12          
4 1.07 60   38 0 0 63 71.9
5 1.14 60   0 0 55 45 86.4
6 1.23 60   0 0 43 57 89.3
  1.35   60          
7 1.43 60   18 0 18 65 82.4
8 1.48 60   30 0 0 70 77.5
9 1.51 60   0 13 26 61 87.0
  1.51   12          
10 1.59 30   0 18 12 69 87.8
11 1.63 60   0 16 11 73 89.1
12 1.75 60   0 10 20 70 90.2
13 1.78 60  

9

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


H-bonding graph

Hydrogen bonding in expanded water clusters.

 

 

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 4 November, 2017


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

 

The preferred Web Browser is Mozilla Firefox