Gast ::
| Hauptseite > Publikationsdatenbank > Hydrogen bond network topology in liquid water and methanol: a graph theory approach > print |
| Hauptseite > Publikationsdatenbank > Hydrogen bond network topology in liquid water and methanol: a graph theory approach > print |
| 001 | 150525 | ||
| 005 | 20210129213213.0 | ||
| 024 | 7 | _ | |a 10.1039/c3cp52271g |2 doi |
| 024 | 7 | _ | |a 1463-9076 |2 ISSN |
| 024 | 7 | _ | |a 1463-9084 |2 ISSN |
| 024 | 7 | _ | |a WOS:000323520600037 |2 WOS |
| 024 | 7 | _ | |a altmetric:1736866 |2 altmetric |
| 024 | 7 | _ | |a pmid:23925551 |2 pmid |
| 037 | _ | _ | |a FZJ-2014-00579 |
| 041 | _ | _ | |a English |
| 082 | _ | _ | |a 540 |
| 100 | 1 | _ | |a Bakó, Imre |0 P:(DE-HGF)0 |b 0 |e Corresponding author |
| 245 | _ | _ | |a Hydrogen bond network topology in liquid water and methanol: a graph theory approach |
| 260 | _ | _ | |a Cambridge |c 2013 |b RSC Publ. |
| 336 | 7 | _ | |a Journal Article |b journal |m journal |0 PUB:(DE-HGF)16 |s 1390314603_17899 |2 PUB:(DE-HGF) |
| 336 | 7 | _ | |a Output Types/Journal article |2 DataCite |
| 336 | 7 | _ | |a Journal Article |0 0 |2 EndNote |
| 336 | 7 | _ | |a ARTICLE |2 BibTeX |
| 336 | 7 | _ | |a JOURNAL_ARTICLE |2 ORCID |
| 336 | 7 | _ | |a article |2 DRIVER |
| 520 | _ | _ | |a Networks 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. |
| 536 | _ | _ | |a 411 - Computational Science and Mathematical Methods (POF2-411) |0 G:(DE-HGF)POF2-411 |c POF2-411 |x 0 |f POF II |
| 588 | _ | _ | |a Dataset connected to CrossRef, juser.fz-juelich.de |
| 700 | 1 | _ | |a Bencsura, Ákos |0 P:(DE-HGF)0 |b 1 |
| 700 | 1 | _ | |a Hermannson, Kersti |0 P:(DE-HGF)0 |b 2 |
| 700 | 1 | _ | |a Bálint, Szabolcs |0 P:(DE-HGF)0 |b 3 |
| 700 | 1 | _ | |a Grósz, Tamás |0 P:(DE-HGF)0 |b 4 |
| 700 | 1 | _ | |a Chihaia, Viorel |0 P:(DE-Juel1)144509 |b 5 |u fzj |
| 700 | 1 | _ | |a Oláh, Julianna |0 P:(DE-HGF)0 |b 6 |
| 773 | _ | _ | |a 10.1039/c3cp52271g |g Vol. 15, no. 36, p. 15163 - |p 15163 - 15171 |n 36 |0 PERI:(DE-600)1476244-4 |t Physical chemistry, chemical physics |v 15 |y 2013 |x 1463-9084 |
| 856 | 4 | _ | |u https://juser.fz-juelich.de/record/150525/files/FZJ-2014-00579.pdf |y Restricted |
| 909 | C | O | |o oai:juser.fz-juelich.de:150525 |p VDB |
| 910 | 1 | _ | |a Forschungszentrum Jülich GmbH |0 I:(DE-588b)5008462-8 |k FZJ |b 5 |6 P:(DE-Juel1)144509 |
| 913 | 2 | _ | |a DE-HGF |b Key Technologies |l Supercomputing & Big Data |1 G:(DE-HGF)POF3-510 |0 G:(DE-HGF)POF3-511 |2 G:(DE-HGF)POF3-500 |v Computational Science and Mathematical Methods |x 0 |
| 913 | 1 | _ | |a DE-HGF |b Schlüsseltechnologien |l Supercomputing |1 G:(DE-HGF)POF2-410 |0 G:(DE-HGF)POF2-411 |2 G:(DE-HGF)POF2-400 |v Computational Science and Mathematical Methods |x 0 |4 G:(DE-HGF)POF |3 G:(DE-HGF)POF2 |
| 914 | 1 | _ | |y 2013 |
| 915 | _ | _ | |a JCR/ISI refereed |0 StatID:(DE-HGF)0010 |2 StatID |
| 915 | _ | _ | |a JCR |0 StatID:(DE-HGF)0100 |2 StatID |
| 915 | _ | _ | |a WoS |0 StatID:(DE-HGF)0110 |2 StatID |b Science Citation Index |
| 915 | _ | _ | |a WoS |0 StatID:(DE-HGF)0111 |2 StatID |b Science Citation Index Expanded |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0150 |2 StatID |b Web of Science Core Collection |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0199 |2 StatID |b Thomson Reuters Master Journal List |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0200 |2 StatID |b SCOPUS |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0300 |2 StatID |b Medline |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)0310 |2 StatID |b NCBI Molecular Biology Database |
| 915 | _ | _ | |a Allianz-Lizenz / DFG |0 StatID:(DE-HGF)0400 |2 StatID |
| 915 | _ | _ | |a Nationallizenz |0 StatID:(DE-HGF)0420 |2 StatID |
| 915 | _ | _ | |a DBCoverage |0 StatID:(DE-HGF)1020 |2 StatID |b Current Contents - Social and Behavioral Sciences |
| 920 | 1 | _ | |0 I:(DE-Juel1)JSC-20090406 |k JSC |l Jülich Supercomputing Center |x 0 |
| 980 | _ | _ | |a journal |
| 980 | _ | _ | |a VDB |
| 980 | _ | _ | |a UNRESTRICTED |
| 980 | _ | _ | |a I:(DE-Juel1)JSC-20090406 |
| Library | Collection | CLSMajor | CLSMinor | Language | Author |
|---|