Solvation dynamics of coumarin 153 in dimethylsulfoxide-water mixtures: Molecular dynamics simulations

Molecular dynamics simulations of the solvation dynamics in DMSO/water mixtures using a more realistic representation for the solute probe are discussed. This is largely motivated by recent time-resolved fluorescence upconversion experiments on these mixtures with coumarin as chromophore. This paper...

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Detalles Bibliográficos
Autores principales: Martins, L.R., Tamashiro, A., Laria, D., Skaf, M.S.
Formato: JOUR
Materias:
Atomic physics
Charge transfer
Composition
Computer simulation
Diffusion
Fluorescence
Mathematical models
Mixtures
Organic compounds
Relaxation processes
Solubility
Water
All-atom model
Coumarin
Dimethylsulfoxide
Solute probe
Solvation dynamics
Solvation responses
Molecular dynamics
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00219606_v118_n13_p5955_Martins
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_00219606_v118_n13_p5955_Martins
record_format dspace
spelling todo:paper_00219606_v118_n13_p5955_Martins2023-10-03T14:24:03Z Solvation dynamics of coumarin 153 in dimethylsulfoxide-water mixtures: Molecular dynamics simulations Martins, L.R. Tamashiro, A. Laria, D. Skaf, M.S. Atomic physics Charge transfer Composition Computer simulation Diffusion Fluorescence Mathematical models Mixtures Organic compounds Relaxation processes Solubility Water All-atom model Coumarin Dimethylsulfoxide Solute probe Solvation dynamics Solvation responses Molecular dynamics Molecular dynamics simulations of the solvation dynamics in DMSO/water mixtures using a more realistic representation for the solute probe are discussed. This is largely motivated by recent time-resolved fluorescence upconversion experiments on these mixtures with coumarin as chromophore. This paper aims to explore the microscopic mechanisms that underlie the solvent response in these systems, and to investigate to what extent the unusual characteristics of the ionic solvation dynamics persist when the solute perturbation is given by a more spatially distributed charge transfer. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_00219606_v118_n13_p5955_Martins
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Atomic physics
Charge transfer
Composition
Computer simulation
Diffusion
Fluorescence
Mathematical models
Mixtures
Organic compounds
Relaxation processes
Solubility
Water
All-atom model
Coumarin
Dimethylsulfoxide
Solute probe
Solvation dynamics
Solvation responses
Molecular dynamics
spellingShingle Atomic physics
Charge transfer
Composition
Computer simulation
Diffusion
Fluorescence
Mathematical models
Mixtures
Organic compounds
Relaxation processes
Solubility
Water
All-atom model
Coumarin
Dimethylsulfoxide
Solute probe
Solvation dynamics
Solvation responses
Molecular dynamics
Martins, L.R.
Tamashiro, A.
Laria, D.
Skaf, M.S.
Solvation dynamics of coumarin 153 in dimethylsulfoxide-water mixtures: Molecular dynamics simulations
topic_facet Atomic physics
Charge transfer
Composition
Computer simulation
Diffusion
Fluorescence
Mathematical models
Mixtures
Organic compounds
Relaxation processes
Solubility
Water
All-atom model
Coumarin
Dimethylsulfoxide
Solute probe
Solvation dynamics
Solvation responses
Molecular dynamics
description Molecular dynamics simulations of the solvation dynamics in DMSO/water mixtures using a more realistic representation for the solute probe are discussed. This is largely motivated by recent time-resolved fluorescence upconversion experiments on these mixtures with coumarin as chromophore. This paper aims to explore the microscopic mechanisms that underlie the solvent response in these systems, and to investigate to what extent the unusual characteristics of the ionic solvation dynamics persist when the solute perturbation is given by a more spatially distributed charge transfer.
format JOUR
author Martins, L.R.
Tamashiro, A.
Laria, D.
Skaf, M.S.
author_facet Martins, L.R.
Tamashiro, A.
Laria, D.
Skaf, M.S.
author_sort Martins, L.R.
title Solvation dynamics of coumarin 153 in dimethylsulfoxide-water mixtures: Molecular dynamics simulations
title_short Solvation dynamics of coumarin 153 in dimethylsulfoxide-water mixtures: Molecular dynamics simulations
title_full Solvation dynamics of coumarin 153 in dimethylsulfoxide-water mixtures: Molecular dynamics simulations
title_fullStr Solvation dynamics of coumarin 153 in dimethylsulfoxide-water mixtures: Molecular dynamics simulations
title_full_unstemmed Solvation dynamics of coumarin 153 in dimethylsulfoxide-water mixtures: Molecular dynamics simulations
title_sort solvation dynamics of coumarin 153 in dimethylsulfoxide-water mixtures: molecular dynamics simulations
url http://hdl.handle.net/20.500.12110/paper_00219606_v118_n13_p5955_Martins
work_keys_str_mv AT martinslr solvationdynamicsofcoumarin153indimethylsulfoxidewatermixturesmoleculardynamicssimulations
AT tamashiroa solvationdynamicsofcoumarin153indimethylsulfoxidewatermixturesmoleculardynamicssimulations
AT lariad solvationdynamicsofcoumarin153indimethylsulfoxidewatermixturesmoleculardynamicssimulations
AT skafms solvationdynamicsofcoumarin153indimethylsulfoxidewatermixturesmoleculardynamicssimulations
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