Solvation of Coumarin 314 at water/air interfaces containing anionic surfactants. I. Low coverage
Through the use of molecular dynamics techniques, we analyze equilibrium and dynamical aspects of the solvation of Coumarin 314 adsorbed at water/air interfaces in the presence of sodium dodecyl sulfate surfactant molecules. Three different coverages in the submonolayer regime were considered, 500,...
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2005
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| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15206106_v109_n15_p7365_Pantano http://hdl.handle.net/20.500.12110/paper_15206106_v109_n15_p7365_Pantano |
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paper:paper_15206106_v109_n15_p7365_Pantano2023-06-08T16:18:52Z Solvation of Coumarin 314 at water/air interfaces containing anionic surfactants. I. Low coverage Adsorption Chromophores Concentration (process) Dyes Molecular dynamics Monolayers Negative ions Second harmonic generation Sodium compounds Anionic surfactants Coumarin 314 Solvation Surfactant molecules Surface active agents anion coumarin coumarin 314 coumarin derivative ion solvent surfactant water air article chemical model chemical structure chemistry computer simulation methodology physical chemistry probability statistical model thermodynamics time Air Anions Chemistry, Physical Computer Simulation Coumarins Ions Models, Chemical Models, Molecular Models, Statistical Probability Solvents Surface-Active Agents Thermodynamics Time Factors Water Through the use of molecular dynamics techniques, we analyze equilibrium and dynamical aspects of the solvation of Coumarin 314 adsorbed at water/air interfaces in the presence of sodium dodecyl sulfate surfactant molecules. Three different coverages in the submonolayer regime were considered, 500, 250, and 100 Å2/SDS molecule. The surfactant promotes two well-differentiated solvation environments, which can be clearly distinguished in terms of their structures for the largest surfactant coverage considered. The first one is characterized by the probe lying adjacent or exterior to two-dimensional spatial domains formed by clustered surfactant molecules. A second type of solvation environment is found in which the coumarin appears embedded within compact surfactant domains. Equilibrium and dynamical aspects of the interfacial orientation of the probe are investigated. Our results show a gradual transition from parallel to perpendicular dipolar alignment of the probe with respect to the interface as the concentration of surfactant ρs increases. The presence of the surfactant leads to an increase in the roughness and in the characteristic width of the water/air interface. These modifications are also manifested by the, decorrelation times for the probe reorientational dynamics, which become progressively slower with ρs in both solvation states, although much more pronounced for the embedded ones. The dynamical characteristics of the solvation responses of the charged interfaces are also analyzed, and the implications of our findings to the interpretation of available experimental measurements are discussed. © 2005 American Chemical Society. 2005 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15206106_v109_n15_p7365_Pantano http://hdl.handle.net/20.500.12110/paper_15206106_v109_n15_p7365_Pantano |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
Adsorption Chromophores Concentration (process) Dyes Molecular dynamics Monolayers Negative ions Second harmonic generation Sodium compounds Anionic surfactants Coumarin 314 Solvation Surfactant molecules Surface active agents anion coumarin coumarin 314 coumarin derivative ion solvent surfactant water air article chemical model chemical structure chemistry computer simulation methodology physical chemistry probability statistical model thermodynamics time Air Anions Chemistry, Physical Computer Simulation Coumarins Ions Models, Chemical Models, Molecular Models, Statistical Probability Solvents Surface-Active Agents Thermodynamics Time Factors Water |
| spellingShingle |
Adsorption Chromophores Concentration (process) Dyes Molecular dynamics Monolayers Negative ions Second harmonic generation Sodium compounds Anionic surfactants Coumarin 314 Solvation Surfactant molecules Surface active agents anion coumarin coumarin 314 coumarin derivative ion solvent surfactant water air article chemical model chemical structure chemistry computer simulation methodology physical chemistry probability statistical model thermodynamics time Air Anions Chemistry, Physical Computer Simulation Coumarins Ions Models, Chemical Models, Molecular Models, Statistical Probability Solvents Surface-Active Agents Thermodynamics Time Factors Water Solvation of Coumarin 314 at water/air interfaces containing anionic surfactants. I. Low coverage |
| topic_facet |
Adsorption Chromophores Concentration (process) Dyes Molecular dynamics Monolayers Negative ions Second harmonic generation Sodium compounds Anionic surfactants Coumarin 314 Solvation Surfactant molecules Surface active agents anion coumarin coumarin 314 coumarin derivative ion solvent surfactant water air article chemical model chemical structure chemistry computer simulation methodology physical chemistry probability statistical model thermodynamics time Air Anions Chemistry, Physical Computer Simulation Coumarins Ions Models, Chemical Models, Molecular Models, Statistical Probability Solvents Surface-Active Agents Thermodynamics Time Factors Water |
| description |
Through the use of molecular dynamics techniques, we analyze equilibrium and dynamical aspects of the solvation of Coumarin 314 adsorbed at water/air interfaces in the presence of sodium dodecyl sulfate surfactant molecules. Three different coverages in the submonolayer regime were considered, 500, 250, and 100 Å2/SDS molecule. The surfactant promotes two well-differentiated solvation environments, which can be clearly distinguished in terms of their structures for the largest surfactant coverage considered. The first one is characterized by the probe lying adjacent or exterior to two-dimensional spatial domains formed by clustered surfactant molecules. A second type of solvation environment is found in which the coumarin appears embedded within compact surfactant domains. Equilibrium and dynamical aspects of the interfacial orientation of the probe are investigated. Our results show a gradual transition from parallel to perpendicular dipolar alignment of the probe with respect to the interface as the concentration of surfactant ρs increases. The presence of the surfactant leads to an increase in the roughness and in the characteristic width of the water/air interface. These modifications are also manifested by the, decorrelation times for the probe reorientational dynamics, which become progressively slower with ρs in both solvation states, although much more pronounced for the embedded ones. The dynamical characteristics of the solvation responses of the charged interfaces are also analyzed, and the implications of our findings to the interpretation of available experimental measurements are discussed. © 2005 American Chemical Society. |
| title |
Solvation of Coumarin 314 at water/air interfaces containing anionic surfactants. I. Low coverage |
| title_short |
Solvation of Coumarin 314 at water/air interfaces containing anionic surfactants. I. Low coverage |
| title_full |
Solvation of Coumarin 314 at water/air interfaces containing anionic surfactants. I. Low coverage |
| title_fullStr |
Solvation of Coumarin 314 at water/air interfaces containing anionic surfactants. I. Low coverage |
| title_full_unstemmed |
Solvation of Coumarin 314 at water/air interfaces containing anionic surfactants. I. Low coverage |
| title_sort |
solvation of coumarin 314 at water/air interfaces containing anionic surfactants. i. low coverage |
| publishDate |
2005 |
| url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15206106_v109_n15_p7365_Pantano http://hdl.handle.net/20.500.12110/paper_15206106_v109_n15_p7365_Pantano |
| _version_ |
1768542002064916480 |