Structure and dynamics of liquid methanol confined within functionalized silica nanopores

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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 p...

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Detalles Bibliográficos
Autores principales: Elola, M.D., Rodriguez, J., Laria, D.
Formato: JOUR
Materias:
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
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_00219606_v133_n15_p_Elola
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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