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Structural characterization of ice polymorphs from self-avoiding walks.
- Source :
-
Chemical Physics . Aug2014, Vol. 439, p49-56. 8p. - Publication Year :
- 2014
-
Abstract
- Topological properties of crystalline ice structures are studied by means of self-avoiding walks on their H-bond networks. The number of self-avoiding walks, C n, for eight ice polymorphs has been obtained by direct enumeration up to walk length n = 27. This has allowed us to determine the 'connective constant' or effective coordination number μ of these structures as the limit of the ratio Cn/Cn-1 for large n. This structure-dependent parameter μ is related with other topological characteristics of ice polymorphs, such as the mean and minimum ring size, or the topological density of network sites. A correlation between the connective constant and the configurational entropy of hydrogen-disordered ice structures is discussed. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 03010104
- Volume :
- 439
- Database :
- Academic Search Index
- Journal :
- Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 96930253
- Full Text :
- https://doi.org/10.1016/j.chemphys.2014.05.015