Tovchigrechko, A. and Rodnikova, M. and Barthel, Josef (1999) Comparative study of urea and tetramethylurea in water by molecular dynamics simulations. JOURNAL OF MOLECULAR LIQUIDS, 79 (3). pp. 187-201. ISSN 0167-7322,
Full text not available from this repository.Abstract
The hydration of urea and tetramethylurea (TMU) is studied by molecular dynamics simulations. A perturbed structure of the H-bond network is shown in the hydration shell of urea around carbonyl oxygen, and an enhanced mobility of water is found in the region corresponding to the hydration of the carbonyl oxygen beyond the first hydration shell. The influence of urea on the water structure is reflected by a relative increase in the mobility of the low-energetic, five-coordinated molecules, i.e., an acceleration of switching within the tetrahedral H-bond network by the formation of "bifurcated" bonds. (C) 1999 Elsevier Science B.V. All rights reserved.
| Item Type: | Article |
|---|---|
| Uncontrolled Keywords: | AQUEOUS-SOLUTIONS; SOLVATION; SYSTEMS; MOBILITY; |
| Subjects: | 500 Science > 540 Chemistry & allied sciences |
| Divisions: | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie |
| Depositing User: | Dr. Gernot Deinzer |
| Date Deposited: | 15 Nov 2022 10:57 |
| Last Modified: | 15 Nov 2022 10:57 |
| URI: | https://pred.uni-regensburg.de/id/eprint/48472 |
Actions (login required)
 |
View Item |
