Equilibrium and dynamical aspects of solvation of Coumarin-151 in polar nanoclusters

Molecular dynamics experiments have been performed to study equilibrium aspects of the solvation of Coumarin-151 in polar nanoclusters containing Ns = 5, 10, and 50 water and methanol molecules. In small aggregates, both solvents show preferential solvation of the amino group of the solute. Whereas...

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Autores principales:	Tamashiro, Alejandro Andrés, Rodriguez, Javier, Laria, Daniel Hector
Publicado:	2002
Materias:	Polar nanoclusters Agglomeration Computer simulation Diffusion Dyes Methanol Molecular dynamics Nanostructured materials Organic solvents Relaxation processes Surface chemistry Aromatic compounds
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v106_n2_p215_Tamashiro http://hdl.handle.net/20.500.12110/paper_10895639_v106_n2_p215_Tamashiro
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_10895639_v106_n2_p215_Tamashiro
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spelling	paper:paper_10895639_v106_n2_p215_Tamashiro2023-06-08T16:06:17Z Equilibrium and dynamical aspects of solvation of Coumarin-151 in polar nanoclusters Tamashiro, Alejandro Andrés Rodriguez, Javier Laria, Daniel Hector Polar nanoclusters Agglomeration Computer simulation Diffusion Dyes Methanol Molecular dynamics Nanostructured materials Organic solvents Relaxation processes Surface chemistry Aromatic compounds Molecular dynamics experiments have been performed to study equilibrium aspects of the solvation of Coumarin-151 in polar nanoclusters containing Ns = 5, 10, and 50 water and methanol molecules. In small aggregates, both solvents show preferential solvation of the amino group of the solute. Whereas in aqueous aggregates the dye molecule shows a propensity to reside on the cluster surface for all sizes investigated, the 50 methanol cluster exhibits clear signs of more uniform, bulklike solvation. Using nonequilibrium simulations, we also studied the solvation dynamics upon an electronic excitation of the probe. At temperatures close to T = 200 K, small clusters exhibit two well differentiated equilibrium solvation structures for the excited states of the solute. Interconversions between these structures take place in a time scale much longer than the one characterizing the solvation relaxation. In Ns = 5 clusters, the nonequilibrium responses are exclusively dominated by a fast inertial relaxation lasting less that 0.1 ps; for Ns = 50, the relaxations exhibit a slow diffusional regime that dominates the long time behavior as well. The overall response of the largest clusters is also analyzed in terms of linear response theories. Fil:Tamashiro, A. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Rodriguez, J. 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. 2002 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v106_n2_p215_Tamashiro http://hdl.handle.net/20.500.12110/paper_10895639_v106_n2_p215_Tamashiro
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	Polar nanoclusters Agglomeration Computer simulation Diffusion Dyes Methanol Molecular dynamics Nanostructured materials Organic solvents Relaxation processes Surface chemistry Aromatic compounds
spellingShingle	Polar nanoclusters Agglomeration Computer simulation Diffusion Dyes Methanol Molecular dynamics Nanostructured materials Organic solvents Relaxation processes Surface chemistry Aromatic compounds Tamashiro, Alejandro Andrés Rodriguez, Javier Laria, Daniel Hector Equilibrium and dynamical aspects of solvation of Coumarin-151 in polar nanoclusters
topic_facet	Polar nanoclusters Agglomeration Computer simulation Diffusion Dyes Methanol Molecular dynamics Nanostructured materials Organic solvents Relaxation processes Surface chemistry Aromatic compounds
description	Molecular dynamics experiments have been performed to study equilibrium aspects of the solvation of Coumarin-151 in polar nanoclusters containing Ns = 5, 10, and 50 water and methanol molecules. In small aggregates, both solvents show preferential solvation of the amino group of the solute. Whereas in aqueous aggregates the dye molecule shows a propensity to reside on the cluster surface for all sizes investigated, the 50 methanol cluster exhibits clear signs of more uniform, bulklike solvation. Using nonequilibrium simulations, we also studied the solvation dynamics upon an electronic excitation of the probe. At temperatures close to T = 200 K, small clusters exhibit two well differentiated equilibrium solvation structures for the excited states of the solute. Interconversions between these structures take place in a time scale much longer than the one characterizing the solvation relaxation. In Ns = 5 clusters, the nonequilibrium responses are exclusively dominated by a fast inertial relaxation lasting less that 0.1 ps; for Ns = 50, the relaxations exhibit a slow diffusional regime that dominates the long time behavior as well. The overall response of the largest clusters is also analyzed in terms of linear response theories.
author	Tamashiro, Alejandro Andrés Rodriguez, Javier Laria, Daniel Hector
author_facet	Tamashiro, Alejandro Andrés Rodriguez, Javier Laria, Daniel Hector
author_sort	Tamashiro, Alejandro Andrés
title	Equilibrium and dynamical aspects of solvation of Coumarin-151 in polar nanoclusters
title_short	Equilibrium and dynamical aspects of solvation of Coumarin-151 in polar nanoclusters
title_full	Equilibrium and dynamical aspects of solvation of Coumarin-151 in polar nanoclusters
title_fullStr	Equilibrium and dynamical aspects of solvation of Coumarin-151 in polar nanoclusters
title_full_unstemmed	Equilibrium and dynamical aspects of solvation of Coumarin-151 in polar nanoclusters
title_sort	equilibrium and dynamical aspects of solvation of coumarin-151 in polar nanoclusters
publishDate	2002
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_10895639_v106_n2_p215_Tamashiro http://hdl.handle.net/20.500.12110/paper_10895639_v106_n2_p215_Tamashiro
work_keys_str_mv	AT tamashiroalejandroandres equilibriumanddynamicalaspectsofsolvationofcoumarin151inpolarnanoclusters AT rodriguezjavier equilibriumanddynamicalaspectsofsolvationofcoumarin151inpolarnanoclusters AT lariadanielhector equilibriumanddynamicalaspectsofsolvationofcoumarin151inpolarnanoclusters
_version_	1768544095501811712

Equilibrium and dynamical aspects of solvation of Coumarin-151 in polar nanoclusters

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