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Dynamics of the Water Molecules at the Intrinsic Liquid Surface As Seen from Molecular Dynamics Simulation and Identification of Truly Interfacial Molecules Analysis
dc.creator | Fabian, Balazs | |
dc.creator | Senćanski, Milan | |
dc.creator | Cvijetić, Ilija | |
dc.creator | Jedlovszky, Pal | |
dc.creator | Horvai, George | |
dc.date.accessioned | 2018-11-22T00:34:55Z | |
dc.date.available | 2018-11-22T00:34:55Z | |
dc.date.issued | 2016 | |
dc.identifier.issn | 1932-7447 | |
dc.identifier.uri | https://cherry.chem.bg.ac.rs/handle/123456789/1933 | |
dc.description.abstract | Dynamic properties at the liquid-vapor interface of water are investigated at 298 K on the basis of molecular dynamics simulations and intrinsic surface analysis. The mean surface residence time and diffusion coefficient of the molecules as well as H-bond lifetimes are calculated at the liquid surface and compared to the bulk values. It is found that surface molecules have a non-negligible diffusion component along the surface normal, although this component is limited in time to 7-15 ps, a value comparable with the mean surface residence time. It is also seen that interfacial molecules move considerably faster, and their H-bonds live shorter, than in the bulk liquid phase. This finding is explained by the relation between the number of H-bonded neighbors and mobility, namely that molecules being tethered by more H-bonds move slower, and their H-bonds live longer than in the case of molecules of less extensive H-bonding. Finally, it is found that molecules residing long at the surface are clustering around each other, forming more and longer living H-bonds within the surface layer, but much less outside this layer than other interfacial molecules, indicating that longer surface residence is related to weaker interaction with the subsurface region. | en |
dc.publisher | Amer Chemical Soc, Washington | |
dc.relation | Hungarian OTKA Foundation [104234, 119732] | |
dc.rights | restrictedAccess | |
dc.source | Journal of Physical Chemistry. C | |
dc.title | Dynamics of the Water Molecules at the Intrinsic Liquid Surface As Seen from Molecular Dynamics Simulation and Identification of Truly Interfacial Molecules Analysis | en |
dc.type | article | |
dc.rights.license | ARR | |
dcterms.abstract | Једловсзкy, Пал; Фабиан, Балазс; Цвијетић, Илија; Сенцански, Милан В.; Хорваи, Георге; | |
dc.citation.volume | 120 | |
dc.citation.issue | 16 | |
dc.citation.spage | 8578 | |
dc.citation.epage | 8588 | |
dc.identifier.wos | 000375521700018 | |
dc.identifier.doi | 10.1021/acs.jpcc.5b10370 | |
dc.citation.other | 120(16): 8578-8588 | |
dc.citation.rank | M21 | |
dc.description.other | Peer-reviewed manuscript: [http://cherry.chem.bg.ac.rs/handle/123456789/3450] | |
dc.type.version | publishedVersion | en |
dc.identifier.scopus | 2-s2.0-84966417187 |