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 |
|