000150525 001__ 150525
000150525 005__ 20210129213213.0
000150525 0247_ $$2doi$$a10.1039/c3cp52271g
000150525 0247_ $$2ISSN$$a1463-9076
000150525 0247_ $$2ISSN$$a1463-9084
000150525 0247_ $$2WOS$$aWOS:000323520600037
000150525 0247_ $$2altmetric$$aaltmetric:1736866
000150525 0247_ $$2pmid$$apmid:23925551
000150525 037__ $$aFZJ-2014-00579
000150525 041__ $$aEnglish
000150525 082__ $$a540
000150525 1001_ $$0P:(DE-HGF)0$$aBakó, Imre$$b0$$eCorresponding author
000150525 245__ $$aHydrogen bond network topology in liquid water and methanol: a graph theory approach
000150525 260__ $$aCambridge$$bRSC Publ.$$c2013
000150525 3367_ $$0PUB:(DE-HGF)16$$2PUB:(DE-HGF)$$aJournal Article$$bjournal$$mjournal$$s1390314603_17899
000150525 3367_ $$2DataCite$$aOutput Types/Journal article
000150525 3367_ $$00$$2EndNote$$aJournal Article
000150525 3367_ $$2BibTeX$$aARTICLE
000150525 3367_ $$2ORCID$$aJOURNAL_ARTICLE
000150525 3367_ $$2DRIVER$$aarticle
000150525 520__ $$aNetworks are increasingly recognized as important building blocks of various systems in nature and
society. Water is known to possess an extended hydrogen bond network, in which the individual bonds
are broken in the sub-picosecond range and still the network structure remains intact. We investigated
and compared the topological properties of liquid water and methanol at various temperatures using
concepts derived within the framework of graph and network theory (neighbour number and cycle size
distribution, the distribution of local cyclic and local bonding coefficients, Laplacian spectra of the
network, inverse participation ratio distribution of the eigenvalues and average localization distribution
of a node) and compared them to small world and Erdos–Re
 +
  ́nyi random networks. Various characteristic
properties (e.g. the local cyclic and bonding coefficients) of the network in liquid water could be repro-
duced by small world and/or Erdos–Re
 +
  ́nyi networks, but the ring size distribution of water is unique
and none of the studied graph models could describe it. Using the inverse participation ratio of the
Laplacian eigenvectors we characterized the network inhomogeneities found in water and showed that
similar phenomena can be observed in Erdos–Re
 +
  ́nyi and small world graphs. We demonstrated that the
topological properties of the hydrogen bond network found in liquid water systematically change with
the temperature and that increasing temperature leads to a broader ring size distribution. We applied
the studied topological indices to the network of water molecules with four hydrogen bonds, and
showed that at low temperature (250 K) these molecules form a percolated or nearly-percolated net-
work, while at ambient or high temperatures only small clusters of four-hydrogen bonded water
molecules exist.
000150525 536__ $$0G:(DE-HGF)POF2-411$$a411 - Computational Science and Mathematical Methods (POF2-411)$$cPOF2-411$$fPOF II$$x0
000150525 588__ $$aDataset connected to CrossRef, juser.fz-juelich.de
000150525 7001_ $$0P:(DE-HGF)0$$aBencsura, Ákos$$b1
000150525 7001_ $$0P:(DE-HGF)0$$aHermannson, Kersti$$b2
000150525 7001_ $$0P:(DE-HGF)0$$aBálint, Szabolcs$$b3
000150525 7001_ $$0P:(DE-HGF)0$$aGrósz, Tamás$$b4
000150525 7001_ $$0P:(DE-Juel1)144509$$aChihaia, Viorel$$b5$$ufzj
000150525 7001_ $$0P:(DE-HGF)0$$aOláh, Julianna$$b6
000150525 773__ $$0PERI:(DE-600)1476244-4$$a10.1039/c3cp52271g$$gVol. 15, no. 36, p. 15163 -$$n36$$p15163 - 15171$$tPhysical chemistry, chemical physics$$v15$$x1463-9084$$y2013
000150525 8564_ $$uhttps://juser.fz-juelich.de/record/150525/files/FZJ-2014-00579.pdf$$yRestricted
000150525 909CO $$ooai:juser.fz-juelich.de:150525$$pVDB
000150525 9101_ $$0I:(DE-588b)5008462-8$$6P:(DE-Juel1)144509$$aForschungszentrum Jülich GmbH$$b5$$kFZJ
000150525 9132_ $$0G:(DE-HGF)POF3-511$$1G:(DE-HGF)POF3-510$$2G:(DE-HGF)POF3-500$$aDE-HGF$$bKey Technologies$$lSupercomputing & Big Data $$vComputational Science and Mathematical Methods$$x0
000150525 9131_ $$0G:(DE-HGF)POF2-411$$1G:(DE-HGF)POF2-410$$2G:(DE-HGF)POF2-400$$3G:(DE-HGF)POF2$$4G:(DE-HGF)POF$$aDE-HGF$$bSchlüsseltechnologien$$lSupercomputing$$vComputational Science and Mathematical Methods$$x0
000150525 9141_ $$y2013
000150525 915__ $$0StatID:(DE-HGF)0010$$2StatID$$aJCR/ISI refereed
000150525 915__ $$0StatID:(DE-HGF)0100$$2StatID$$aJCR
000150525 915__ $$0StatID:(DE-HGF)0110$$2StatID$$aWoS$$bScience Citation Index
000150525 915__ $$0StatID:(DE-HGF)0111$$2StatID$$aWoS$$bScience Citation Index Expanded
000150525 915__ $$0StatID:(DE-HGF)0150$$2StatID$$aDBCoverage$$bWeb of Science Core Collection
000150525 915__ $$0StatID:(DE-HGF)0199$$2StatID$$aDBCoverage$$bThomson Reuters Master Journal List
000150525 915__ $$0StatID:(DE-HGF)0200$$2StatID$$aDBCoverage$$bSCOPUS
000150525 915__ $$0StatID:(DE-HGF)0300$$2StatID$$aDBCoverage$$bMedline
000150525 915__ $$0StatID:(DE-HGF)0310$$2StatID$$aDBCoverage$$bNCBI Molecular Biology Database
000150525 915__ $$0StatID:(DE-HGF)0400$$2StatID$$aAllianz-Lizenz / DFG
000150525 915__ $$0StatID:(DE-HGF)0420$$2StatID$$aNationallizenz
000150525 915__ $$0StatID:(DE-HGF)1020$$2StatID$$aDBCoverage$$bCurrent Contents - Social and Behavioral Sciences
000150525 9201_ $$0I:(DE-Juel1)JSC-20090406$$kJSC$$lJülich Supercomputing Center$$x0
000150525 980__ $$ajournal
000150525 980__ $$aVDB
000150525 980__ $$aUNRESTRICTED
000150525 980__ $$aI:(DE-Juel1)JSC-20090406