Structural characterization of ice polymorphs from self-avoiding walks
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 `mu' of these structures as the limit of the ratio C_n/C_{n-1} for large n. This structure-dependent parameter `mu' 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.
Cite
@article{arxiv.1402.5036,
title = {Structural characterization of ice polymorphs from self-avoiding walks},
author = {Carlos P. Herrero},
journal= {arXiv preprint arXiv:1402.5036},
year = {2015}
}
Comments
8 pages, 6 figures, 2 tables