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http://elar.urfu.ru/handle/10995/102315
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Поле DC | Значение | Язык |
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dc.contributor.author | Hantal, G. | en |
dc.contributor.author | Sega, M. | en |
dc.contributor.author | Kantorovich, S. | en |
dc.contributor.author | Schröder, C. | en |
dc.contributor.author | Jorge, M. | en |
dc.date.accessioned | 2021-08-31T15:03:07Z | - |
dc.date.available | 2021-08-31T15:03:07Z | - |
dc.date.issued | 2015 | - |
dc.identifier.citation | Intrinsic Structure of the Interface of Partially Miscible Fluids: An Application to Ionic Liquids / G. Hantal, M. Sega, S. Kantorovich, et al. — DOI 10.1021/acs.jpcc.5b09810 // Journal of Physical Chemistry C. — 2015. — Vol. 119. — Iss. 51. — P. 28448-28461. | en |
dc.identifier.issn | 19327447 | - |
dc.identifier.other | Final | 2 |
dc.identifier.other | All Open Access, Green | 3 |
dc.identifier.other | https://www.scopus.com/inward/record.uri?eid=2-s2.0-84952879156&doi=10.1021%2facs.jpcc.5b09810&partnerID=40&md5=3775d601f8f1aad092d3f93e5f5e3a82 | |
dc.identifier.other | https://strathprints.strath.ac.uk/54829/1/Hantal_etal_JOPCC_2015_The_intrinsic_structure_of_the_interface_of_partially_miscible_fluids.pdf | m |
dc.identifier.uri | http://elar.urfu.ru/handle/10995/102315 | - |
dc.description.abstract | We investigate by means of Molecular Dynamics simulations how the intrinsic surface structure of liquid/liquid interfaces involving ionic liquids depends on the opposite phase of varying polarity. We study 1-n-butyl-3-methylimidazolium hexafluorophosphate (BMIM PF6) and 1-n-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imid (BMIM NTf2). The opposite phase is either cyclohexane or water, but as a reference, IL-vacuum interfaces are also studied. We combine a distance-based cluster search algorithm with the ITIM intrinsic analyzing method to separate liquid phases showing non-negligible mutual miscibility and to identify atoms residing at the instantaneous surface. In contrast to the well structured surface of IL-vacuum systems, at liquid/liquid interfaces of ILs density correlations, ionic associations, and orientational preferences are all weakened, this effect being much more pronounced when the other species is water. In such systems we observe a drastic reduction in the presence of the cation at the surface and an increase of appearance of polar moieties (of both the cations and anions) leading to decreased apolar character of the interface. Furthermore, cations are mostly found to turn with their butyl chains toward the bulk while having their methyl groups sticking toward water. Anion-cation associations are reduced and partially replaced by water-anion and rarely also water-cation associations. © 2015 American Chemical Society. | en |
dc.format.mimetype | application/pdf | en |
dc.language.iso | en | en |
dc.publisher | American Chemical Society | en |
dc.rights | info:eu-repo/semantics/openAccess | en |
dc.source | J. Phys. Chem. C | 2 |
dc.source | Journal of Physical Chemistry C | en |
dc.subject | ASSOCIATION REACTIONS | en |
dc.subject | IONIC LIQUIDS | en |
dc.subject | IONS | en |
dc.subject | LIQUIDS | en |
dc.subject | MOLECULAR DYNAMICS | en |
dc.subject | NEGATIVE IONS | en |
dc.subject | POSITIVE IONS | en |
dc.subject | DENSITY CORRELATION | en |
dc.subject | HEXAFLUOROPHOSPHATES | en |
dc.subject | INTRINSIC STRUCTURES | en |
dc.subject | LIQUID/LIQUID INTERFACE | en |
dc.subject | MOLECULAR DYNAMICS SIMULATIONS | en |
dc.subject | MUTUAL MISCIBILITY | en |
dc.subject | STRUCTURE OF LIQUIDS | en |
dc.subject | STRUCTURED SURFACES | en |
dc.subject | PHASE INTERFACES | en |
dc.title | Intrinsic Structure of the Interface of Partially Miscible Fluids: An Application to Ionic Liquids | en |
dc.type | Article | en |
dc.type | info:eu-repo/semantics/article | en |
dc.type | info:eu-repo/semantics/publishedVersion | en |
dc.identifier.doi | 10.1021/acs.jpcc.5b09810 | - |
dc.identifier.scopus | 84952879156 | - |
local.contributor.employee | Hantal, G., Department of Computational Physics, University of Vienna, Sensengasse 8/9, Vienna, 1090, Austria, Department of Chemistry, Eszterházy Károly College, Eger, H-3300, Hungary | |
local.contributor.employee | Sega, M., Department of Computational Physics, University of Vienna, Sensengasse 8/9, Vienna, 1090, Austria | |
local.contributor.employee | Kantorovich, S., Department of Computational Physics, University of Vienna, Sensengasse 8/9, Vienna, 1090, Austria, Ural Federal University, Lenin av. 51, Ekaterinburg, 620000, Russian Federation | |
local.contributor.employee | Schröder, C., Department of Computational Biological Chemistry, University of Vienna, Währingerstrasse 17, Vienna, 1090, Austria | |
local.contributor.employee | Jorge, M., Department of Chemical Engineering, University of Strathclyde, Glasgow, G1 IXJ, United Kingdom | |
local.description.firstpage | 28448 | - |
local.description.lastpage | 28461 | - |
local.issue | 51 | - |
local.volume | 119 | - |
local.contributor.department | Department of Computational Physics, University of Vienna, Sensengasse 8/9, Vienna, 1090, Austria | |
local.contributor.department | Department of Chemistry, Eszterházy Károly College, Eger, H-3300, Hungary | |
local.contributor.department | Ural Federal University, Lenin av. 51, Ekaterinburg, 620000, Russian Federation | |
local.contributor.department | Department of Computational Biological Chemistry, University of Vienna, Währingerstrasse 17, Vienna, 1090, Austria | |
local.contributor.department | Department of Chemical Engineering, University of Strathclyde, Glasgow, G1 IXJ, United Kingdom | |
local.identifier.pure | 562792 | - |
local.identifier.pure | 3fca649a-17dd-482e-a710-0d290cdd1b3c | uuid |
local.identifier.eid | 2-s2.0-84952879156 | - |
Располагается в коллекциях: | Научные публикации ученых УрФУ, проиндексированные в SCOPUS и WoS CC |
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2-s2.0-84952879156.pdf | 23,32 MB | Adobe PDF | Просмотреть/Открыть |
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