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, Javier, Laria, Daniel Hector
Publicado:	2007
Materias:	Computer simulation Hamiltonians Interfaces (materials) Mathematical models Molecular dynamics Monolayers Surface properties Acidic behavior Hamiltonian model Nitrogen compounds
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_19327447_v111_n2_p908_Rodriguez http://hdl.handle.net/20.500.12110/paper_19327447_v111_n2_p908_Rodriguez
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_19327447_v111_n2_p908_Rodriguez
record_format	dspace
spelling	paper:paper_19327447_v111_n2_p908_Rodriguez2023-06-08T16:31:26Z Surface behavior of N-dodecylimidazole at air/water interfaces Rodriguez, Javier Laria, Daniel Hector 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. 2007 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_19327447_v111_n2_p908_Rodriguez 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, Javier Laria, Daniel Hector 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.
author	Rodriguez, Javier Laria, Daniel Hector
author_facet	Rodriguez, Javier Laria, Daniel Hector
author_sort	Rodriguez, Javier
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
publishDate	2007
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_19327447_v111_n2_p908_Rodriguez http://hdl.handle.net/20.500.12110/paper_19327447_v111_n2_p908_Rodriguez
work_keys_str_mv	AT rodriguezjavier surfacebehaviorofndodecylimidazoleatairwaterinterfaces AT lariadanielhector surfacebehaviorofndodecylimidazoleatairwaterinterfaces
_version_	1768544751301165056

Surface behavior of N-dodecylimidazole at air/water interfaces

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