Structure and dynamics of liquid methanol confined within functionalized silica nanopores

Autores
<div class="autor_fcen" id="2789">Elola, M.D.</div>; <div class="autor_fcen" id="7362">Rodriguez, J.</div>; <div class="autor_fcen" id="4817">Laria, D.</div>
Año de publicación
2010
Idioma
inglés
Tipo de recurso
artículo
Estado
Versión publicada
Descripción
Molecular dynamics simulations have been carried out to investigate the structure and dynamics of liquid methanol confined in 3.3 nm diameter cylindrical silica pores. Three cavities differing in the characteristics of the functional groups at their walls have been examined: (i) smooth hydrophobic pores in which dispersive forces prevail, (ii) hydrophilic cavities with surfaces covered by polar silanol groups, and (iii) a much more rugged pore in which 60% of the previous interfacial hydroxyl groups were replaced by the bulkier trimethylsilyl ones. Confinement promotes a considerable structure at the vicinity of the pore walls which is enhanced in the case of hydroxylated surfaces. Moreover, in the presence of the trimethylsilyl groups, the propagation of this interface-induced spatial ordering extends down to the central region of the pore. Concerning the dynamical modes, we observed an overall slowdown in both the translational and rotational motions. An analysis of these mobilities from a local perspective shows that the largest retardations operate at the vicinity of the interfaces. The gross features of the rotational dynamics were analyzed in terms of contributions arising from bulk and surface states. Compared to the bulk dynamical behavior, the characteristic timescales associated with the rotational motions show the most dramatic increments. A dynamical analysis of hydrogen bond formation and breaking processes is also included. © 2010 American Institute of Physics.
Fil:Elola, M.D. 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.
Fuente
J Chem Phys 2010;133(15)
Materia
Breaking process
Dispersive forces
Dynamical analysis
Dynamical behaviors
Functionalized silica
Hydrogen-bond formation
Hydrophobic pore
Hydroxyl groups
Hydroxylated surfaces
Liquid methanol
Local perspective
Molecular dynamics simulations
Pore wall
Rotational dynamics
Rotational motion
Silanol groups
Silica pores
Spatial ordering
Structure and dynamics
Surface state
Time-scales
Trimethylsilyl
Trimethylsilyl groups
Dynamics
Functional groups
Hydrogen
Hydrogen bonds
Liquids
Methanol
Molecular dynamics
Rotational flow
Silica
Nanopores
Nivel de accesibilidad
Acceso abierto
Licencia
http://creativecommons.org/licenses/by/2.5/ar
Repositorio
Biblioteca Digital (UBA-FCEN)
Institución
Universidad Nacional de Buenos Aires. Facultad de Ciencias Exactas y Naturales
OAI Identificador
snrd:HASH01c2c84fad8bcfc94de10c6d