Mixing and segregation in binary polar-molecule clusters

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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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Autores principales: Molinero, V., Laria, D., Kapral, R.
Formato: Artículo publishedVersion
Lenguaje:Inglés
Publicado: 1998
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00219606_v109_n16_p6844_Molinero
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
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spelling paperaa:paper_00219606_v109_n16_p6844_Molinero2023-06-12T16:43:05Z Mixing and segregation in binary polar-molecule clusters J Chem Phys 1998;109(16):6844-6853 Molinero, V. Laria, D. Kapral, R. 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. 1998 info:eu-repo/semantics/article info:ar-repo/semantics/artículo info:eu-repo/semantics/publishedVersion application/pdf eng info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00219606_v109_n16_p6844_Molinero
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
language Inglés
orig_language_str_mv eng
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
work_keys_str_mv AT molinerov mixingandsegregationinbinarypolarmoleculeclusters
AT lariad mixingandsegregationinbinarypolarmoleculeclusters
AT kapralr mixingandsegregationinbinarypolarmoleculeclusters
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