Mixing and segregation in binary polar-molecule clusters
Structural and dynamical properties of liquid-state, binary, water-acetonitrile nanoclusters are studied. When acetonitrile is the solute species, it exhibits a propensity to reside on the cluster surface, although one may identify regions interior to the cluster that are favorable for solvation. Th...
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1998
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| Acceso en línea: | http://hdl.handle.net/20.500.12110/paper_00219606_v109_n16_p6844_Molinero http://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v109_n16_p6844_Molinero_oai |
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I28-R145-paper_00219606_v109_n16_p6844_Molinero_oai2020-10-19 Molinero, V. Laria, D. Kapral, R. 1998 Structural and dynamical properties of liquid-state, binary, water-acetonitrile nanoclusters are studied. When acetonitrile is the solute species, it exhibits a propensity to reside on the cluster surface, although one may identify regions interior to the cluster that are favorable for solvation. The dynamics of the interchange of acetonitrile between surface and interior solvation regions and structural aspects of surface solvation states are studied. When water is the solute it tends to be solvated in the interior of the cluster and form aggregates. The nature and dynamics of contact and solvent separated water pairs in these clusters is investigated, and the recombination dynamics of larger water aggregates in concentrated water-acetonitrile clusters is examined. © 1998 American Institute of Physics. Fil:Molinero, V. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Laria, D. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. application/pdf http://hdl.handle.net/20.500.12110/paper_00219606_v109_n16_p6844_Molinero info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar J Chem Phys 1998;109(16):6844-6853 Mixing and segregation in binary polar-molecule clusters info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion http://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v109_n16_p6844_Molinero_oai |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-145 |
| collection |
Repositorio Digital de la Universidad de Buenos Aires (UBA) |
| description |
Structural and dynamical properties of liquid-state, binary, water-acetonitrile nanoclusters are studied. When acetonitrile is the solute species, it exhibits a propensity to reside on the cluster surface, although one may identify regions interior to the cluster that are favorable for solvation. The dynamics of the interchange of acetonitrile between surface and interior solvation regions and structural aspects of surface solvation states are studied. When water is the solute it tends to be solvated in the interior of the cluster and form aggregates. The nature and dynamics of contact and solvent separated water pairs in these clusters is investigated, and the recombination dynamics of larger water aggregates in concentrated water-acetonitrile clusters is examined. © 1998 American Institute of Physics. |
| format |
Artículo Artículo publishedVersion |
| author |
Molinero, V. Laria, D. Kapral, R. |
| spellingShingle |
Molinero, V. Laria, D. Kapral, R. Mixing and segregation in binary polar-molecule clusters |
| author_facet |
Molinero, V. Laria, D. Kapral, R. |
| author_sort |
Molinero, V. |
| title |
Mixing and segregation in binary polar-molecule clusters |
| title_short |
Mixing and segregation in binary polar-molecule clusters |
| title_full |
Mixing and segregation in binary polar-molecule clusters |
| title_fullStr |
Mixing and segregation in binary polar-molecule clusters |
| title_full_unstemmed |
Mixing and segregation in binary polar-molecule clusters |
| title_sort |
mixing and segregation in binary polar-molecule clusters |
| publishDate |
1998 |
| url |
http://hdl.handle.net/20.500.12110/paper_00219606_v109_n16_p6844_Molinero http://repositoriouba.sisbi.uba.ar/gsdl/cgi-bin/library.cgi?a=d&c=artiaex&d=paper_00219606_v109_n16_p6844_Molinero_oai |
| work_keys_str_mv |
AT molinerov mixingandsegregationinbinarypolarmoleculeclusters AT lariad mixingandsegregationinbinarypolarmoleculeclusters AT kapralr mixingandsegregationinbinarypolarmoleculeclusters |
| _version_ |
1766026563387654144 |