Role of confinement and surface affinity on filling mechanisms and sorption hysteresis of water in nanopores

The liquid-vapor transition in cylindrical pores is studied as a function of pore size and hydrophilicity through molecular dynamics simulations with the mW coarse-grained model of water. We identify two distinct filling mechanisms, depending on whether the water-pore interaction is smaller or large...

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Detalles Bibliográficos
Autores principales: De La Llave, E., Molinero, V., Scherlis, D.A.
Formato: JOUR
Materias:
Adsorption energies
Coarse grained models
Condensed phase
Cylindrical Pores
Dynamical properties
Hydrophilic interfaces
Hydrophilic pores
Hydrophobic pore
Liquid-vapor transitions
Molecular dynamics simulations
Pore radius
Sorption hysteresis
Surface affinity
Water affinity
Water cluster
Water-water interactions
Adsorption
Computer simulation
Filling
Hydrophilicity
Molecular dynamics
Nanopores
Water vapor
Phase interfaces
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_19327447_v116_n2_p1833_DeLaLlave
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

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