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dc.contributor.author | Agieienko V. | |
dc.contributor.author | Horinek D. | |
dc.contributor.author | Buchner R. | |
dc.date.accessioned | 2018-09-19T21:17:25Z | |
dc.date.available | 2018-09-19T21:17:25Z | |
dc.date.issued | 2017 | |
dc.identifier.issn | 1463-9076 | |
dc.identifier.uri | https://dspace.kpfu.ru/xmlui/handle/net/143730 | |
dc.description.abstract | © the Owner Societies 2017.The influence of the amphiphile 1,3-dimethylurea (1,3-DMU) on the dynamic properties of water was studied using dielectric relaxation spectroscopy. The experiment provided evidence for substantial retardation of water reorientation in the hydration shell of 1,3-DMU, leading to a separate slow-water relaxation in addition to contributions from bulk-like and fast water as well as from the solute. From the amplitudes of the resolved water modes effective hydration numbers were calculated, showing that each 1,3-DMU molecule effectively freezes the reorientation of 1-2 water molecules. Additionally, a significant amount of solvent molecules, decreasing from ∼39 at infinite dilution to ∼3 close to the solubility limit, is retarded by a factor of ∼1.4 to 2.3, depending on concentration. The marked increase of the solute amplitude indicates pronounced parallel dipole alignment between 1,3-DMU and its strongly bound H2O molecules. Molecular dynamics (MD) simulations of selected solutions revealed a notable slowdown of water rotation for those solvent molecules surrounding the methyl groups of 1,3-DMU and strong binding of ∼2H2O by the hydrophilic carbonyl group, corroborating thus the experimental results. Additionally, the simulations revealed 1,3-DMU self-aggregates of substantial lifetime. | |
dc.relation.ispartofseries | Physical Chemistry Chemical Physics | |
dc.title | Hydration and self-aggregation of a neutral cosolute from dielectric relaxation spectroscopy and MD simulations: The case of 1,3-dimethylurea | |
dc.type | Article | |
dc.relation.ispartofseries-issue | 1 | |
dc.relation.ispartofseries-volume | 19 | |
dc.collection | Публикации сотрудников КФУ | |
dc.relation.startpage | 219 | |
dc.source.id | SCOPUS14639076-2017-19-1-SID85017182236 |