Solvent structural contributions to the dissolution process of an apolar solute in water
We have examined structural features of aqueous microenvironments in the neighborhood of an apolar solute (Xe atom) using molecular dynamics techniques and the simple point charge model to represent the solvent. A detailed comparative study of equilibrium spatial correlations of the solvent structur...
Guardado en:
| Autores principales: | , , |
|---|---|
| Formato: | JOUR |
| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00092614_v250_n1_p25_Re |
| Aporte de: |
| id |
todo:paper_00092614_v250_n1_p25_Re |
|---|---|
| record_format |
dspace |
| spelling |
todo:paper_00092614_v250_n1_p25_Re2023-10-03T14:08:15Z Solvent structural contributions to the dissolution process of an apolar solute in water Re, M. Laria, D. Fernández-Prini, R. We have examined structural features of aqueous microenvironments in the neighborhood of an apolar solute (Xe atom) using molecular dynamics techniques and the simple point charge model to represent the solvent. A detailed comparative study of equilibrium spatial correlations of the solvent structures in bulk and in the neighborhood of the Xe atom was performed. We have also obtained structural information for water surrounding a cavity spontaneously generated in liquid water. Our results indicate the absence of any significant solvent reorientation following the introduction of an apolar solute in a cavity existing in the bulk liquid; this agrees with results from recent neutron scattering experiments. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00092614_v250_n1_p25_Re |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| description |
We have examined structural features of aqueous microenvironments in the neighborhood of an apolar solute (Xe atom) using molecular dynamics techniques and the simple point charge model to represent the solvent. A detailed comparative study of equilibrium spatial correlations of the solvent structures in bulk and in the neighborhood of the Xe atom was performed. We have also obtained structural information for water surrounding a cavity spontaneously generated in liquid water. Our results indicate the absence of any significant solvent reorientation following the introduction of an apolar solute in a cavity existing in the bulk liquid; this agrees with results from recent neutron scattering experiments. |
| format |
JOUR |
| author |
Re, M. Laria, D. Fernández-Prini, R. |
| spellingShingle |
Re, M. Laria, D. Fernández-Prini, R. Solvent structural contributions to the dissolution process of an apolar solute in water |
| author_facet |
Re, M. Laria, D. Fernández-Prini, R. |
| author_sort |
Re, M. |
| title |
Solvent structural contributions to the dissolution process of an apolar solute in water |
| title_short |
Solvent structural contributions to the dissolution process of an apolar solute in water |
| title_full |
Solvent structural contributions to the dissolution process of an apolar solute in water |
| title_fullStr |
Solvent structural contributions to the dissolution process of an apolar solute in water |
| title_full_unstemmed |
Solvent structural contributions to the dissolution process of an apolar solute in water |
| title_sort |
solvent structural contributions to the dissolution process of an apolar solute in water |
| url |
http://hdl.handle.net/20.500.12110/paper_00092614_v250_n1_p25_Re |
| work_keys_str_mv |
AT rem solventstructuralcontributionstothedissolutionprocessofanapolarsoluteinwater AT lariad solventstructuralcontributionstothedissolutionprocessofanapolarsoluteinwater AT fernandezprinir solventstructuralcontributionstothedissolutionprocessofanapolarsoluteinwater |
| _version_ |
1807321588695040000 |