TY  - JOUR
AU  - Bakó, Imre
AU  - Bencsura, Ákos
AU  - Hermannson, Kersti
AU  - Bálint, Szabolcs
AU  - Grósz, Tamás
AU  - Chihaia, Viorel
AU  - Oláh, Julianna
TI  - Hydrogen bond network topology in liquid water and methanol: a graph theory approach
JO  - Physical chemistry, chemical physics
VL  - 15
IS  - 36
SN  - 1463-9084
CY  - Cambridge
PB  - RSC Publ.
M1  - FZJ-2014-00579
SP  - 15163 - 15171
PY  - 2013
AB  - Networks are increasingly recognized as important building blocks of various systems in nature and
AB  - society. Water is known to possess an extended hydrogen bond network, in which the individual bonds
AB  - are broken in the sub-picosecond range and still the network structure remains intact. We investigated
AB  - and compared the topological properties of liquid water and methanol at various temperatures using
AB  - concepts derived within the framework of graph and network theory (neighbour number and cycle size
AB  - distribution, the distribution of local cyclic and local bonding coefficients, Laplacian spectra of the
AB  - network, inverse participation ratio distribution of the eigenvalues and average localization distribution
AB  - of a node) and compared them to small world and Erdos–Re
AB  -  +
AB  -   ́nyi random networks. Various characteristic
AB  - properties (e.g. the local cyclic and bonding coefficients) of the network in liquid water could be repro-
AB  - duced by small world and/or Erdos–Re
AB  -  +
AB  -   ́nyi networks, but the ring size distribution of water is unique
AB  - and none of the studied graph models could describe it. Using the inverse participation ratio of the
AB  - Laplacian eigenvectors we characterized the network inhomogeneities found in water and showed that
AB  - similar phenomena can be observed in Erdos–Re
AB  -  +
AB  -   ́nyi and small world graphs. We demonstrated that the
AB  - topological properties of the hydrogen bond network found in liquid water systematically change with
AB  - the temperature and that increasing temperature leads to a broader ring size distribution. We applied
AB  - the studied topological indices to the network of water molecules with four hydrogen bonds, and
AB  - showed that at low temperature (250 K) these molecules form a percolated or nearly-percolated net-
AB  - work, while at ambient or high temperatures only small clusters of four-hydrogen bonded water
AB  - molecules exist.
LB  - PUB:(DE-HGF)16
UR  - <Go to ISI:>//WOS:000323520600037
C6  - pmid:23925551
DO  - DOI:10.1039/c3cp52271g
UR  - https://juser.fz-juelich.de/record/150525
ER  -