%0 Journal Article
%A Bakó, Imre
%A Bencsura, Ákos
%A Hermannson, Kersti
%A Bálint, Szabolcs
%A Grósz, Tamás
%A Chihaia, Viorel
%A Oláh, Julianna
%T Hydrogen bond network topology in liquid water and methanol: a graph theory approach
%J Physical chemistry, chemical physics
%V 15
%N 36
%@ 1463-9084
%C Cambridge
%I RSC Publ.
%M FZJ-2014-00579
%P 15163 - 15171
%D 2013
%X Networks are increasingly recognized as important building blocks of various systems in nature and
%X society. Water is known to possess an extended hydrogen bond network, in which the individual bonds
%X are broken in the sub-picosecond range and still the network structure remains intact. We investigated
%X and compared the topological properties of liquid water and methanol at various temperatures using
%X concepts derived within the framework of graph and network theory (neighbour number and cycle size
%X distribution, the distribution of local cyclic and local bonding coefficients, Laplacian spectra of the
%X network, inverse participation ratio distribution of the eigenvalues and average localization distribution
%X of a node) and compared them to small world and Erdos–Re
%X  +
%X   ́nyi random networks. Various characteristic
%X properties (e.g. the local cyclic and bonding coefficients) of the network in liquid water could be repro-
%X duced by small world and/or Erdos–Re
%X  +
%X   ́nyi networks, but the ring size distribution of water is unique
%X and none of the studied graph models could describe it. Using the inverse participation ratio of the
%X Laplacian eigenvectors we characterized the network inhomogeneities found in water and showed that
%X similar phenomena can be observed in Erdos–Re
%X  +
%X   ́nyi and small world graphs. We demonstrated that the
%X topological properties of the hydrogen bond network found in liquid water systematically change with
%X the temperature and that increasing temperature leads to a broader ring size distribution. We applied
%X the studied topological indices to the network of water molecules with four hydrogen bonds, and
%X showed that at low temperature (250 K) these molecules form a percolated or nearly-percolated net-
%X work, while at ambient or high temperatures only small clusters of four-hydrogen bonded water
%X molecules exist.
%F PUB:(DE-HGF)16
%9 Journal Article
%U <Go to ISI:>//WOS:000323520600037
%$ pmid:23925551
%R 10.1039/c3cp52271g
%U https://juser.fz-juelich.de/record/150525