Surface behavior of N-dodecylimidazole at air/water interfaces

Using molecular dynamics techniques, we investigate surface states of the surfactant N-dodecylimidazole (DIm) in its basic and acid forms adsorbed at the water/air interface. Two different surface coverages were examined: an infinitely diluted detergent and a saturated monolayer. Spatial and orienta...

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Detalles Bibliográficos
Autores principales: Rodriguez, J., Laria, D.
Formato: JOUR
Materias:
Computer simulation
Hamiltonians
Interfaces (materials)
Mathematical models
Molecular dynamics
Monolayers
Surface properties
Acidic behavior
Hamiltonian model
Nitrogen compounds
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_19327447_v111_n2_p908_Rodriguez
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Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_19327447_v111_n2_p908_Rodriguez
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spelling todo:paper_19327447_v111_n2_p908_Rodriguez2023-10-03T16:35:46Z Surface behavior of N-dodecylimidazole at air/water interfaces Rodriguez, J. Laria, D. Computer simulation Hamiltonians Interfaces (materials) Mathematical models Molecular dynamics Monolayers Surface properties Acidic behavior Hamiltonian model Nitrogen compounds Using molecular dynamics techniques, we investigate surface states of the surfactant N-dodecylimidazole (DIm) in its basic and acid forms adsorbed at the water/air interface. Two different surface coverages were examined: an infinitely diluted detergent and a saturated monolayer. Spatial and orientational correlations of the surfactants and the aqueous substrate are presented. At large surface coverages, Dim presents two solvation states with well differentiated structural and dynamical characteristics. Solvation of the protonated surfactant becomes unstable at large concentrations, while the relative stability of the surface states of N-dodecylimidazolium (DImH +) with respect to bulk states increases at infinite dilution. The surface acidic behavior of DImH+ was investigated using a multistate empirical valence bond Hamiltonian model. Our simulation results suggest that the acidic characteristics of Dim are enhanced at the surface. The differences are rationalized in terms of the distinctive features in the overall solvation structure of the reactive complex. © 2007 American Chemical Society. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_19327447_v111_n2_p908_Rodriguez
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Computer simulation
Hamiltonians
Interfaces (materials)
Mathematical models
Molecular dynamics
Monolayers
Surface properties
Acidic behavior
Hamiltonian model
Nitrogen compounds
spellingShingle Computer simulation
Hamiltonians
Interfaces (materials)
Mathematical models
Molecular dynamics
Monolayers
Surface properties
Acidic behavior
Hamiltonian model
Nitrogen compounds
Rodriguez, J.
Laria, D.
Surface behavior of N-dodecylimidazole at air/water interfaces
topic_facet Computer simulation
Hamiltonians
Interfaces (materials)
Mathematical models
Molecular dynamics
Monolayers
Surface properties
Acidic behavior
Hamiltonian model
Nitrogen compounds
description Using molecular dynamics techniques, we investigate surface states of the surfactant N-dodecylimidazole (DIm) in its basic and acid forms adsorbed at the water/air interface. Two different surface coverages were examined: an infinitely diluted detergent and a saturated monolayer. Spatial and orientational correlations of the surfactants and the aqueous substrate are presented. At large surface coverages, Dim presents two solvation states with well differentiated structural and dynamical characteristics. Solvation of the protonated surfactant becomes unstable at large concentrations, while the relative stability of the surface states of N-dodecylimidazolium (DImH +) with respect to bulk states increases at infinite dilution. The surface acidic behavior of DImH+ was investigated using a multistate empirical valence bond Hamiltonian model. Our simulation results suggest that the acidic characteristics of Dim are enhanced at the surface. The differences are rationalized in terms of the distinctive features in the overall solvation structure of the reactive complex. © 2007 American Chemical Society.
format JOUR
author Rodriguez, J.
Laria, D.
author_facet Rodriguez, J.
Laria, D.
author_sort Rodriguez, J.
title Surface behavior of N-dodecylimidazole at air/water interfaces
title_short Surface behavior of N-dodecylimidazole at air/water interfaces
title_full Surface behavior of N-dodecylimidazole at air/water interfaces
title_fullStr Surface behavior of N-dodecylimidazole at air/water interfaces
title_full_unstemmed Surface behavior of N-dodecylimidazole at air/water interfaces
title_sort surface behavior of n-dodecylimidazole at air/water interfaces
url http://hdl.handle.net/20.500.12110/paper_19327447_v111_n2_p908_Rodriguez
work_keys_str_mv AT rodriguezj surfacebehaviorofndodecylimidazoleatairwaterinterfaces
AT lariad surfacebehaviorofndodecylimidazoleatairwaterinterfaces
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