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, Ezequiel Pablo, Molinero, Valeria Paula
Publicado:	2012
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:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_19327447_v116_n2_p1833_DeLaLlave 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

id	paper:paper_19327447_v116_n2_p1833_DeLaLlave
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spelling	paper:paper_19327447_v116_n2_p1833_DeLaLlave2023-06-08T16:31:32Z Role of confinement and surface affinity on filling mechanisms and sorption hysteresis of water in nanopores De La Llave, Ezequiel Pablo Molinero, Valeria Paula 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 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 larger than the water-water interaction. In the former case (that we term hydrophobic pore), the formation of the condensed phase proceeds gradually with filling, through the nucleation of a water cluster which grows toward the center of the cavity. In hydrophilic pores, instead, the condensed phase develops in conditions of supersaturation, which in principle become more extreme with increasing pore radius and surface affinity. For highly hydrophilic interfaces (those with adsorption energy for water above 10 kcal/mol), the equilibrium and dynamical properties of water in confinement turn out to be practically independent of water affinity. © 2011 American Chemical Society. Fil:De La Llave, E. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. Fil:Molinero, V. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2012 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_19327447_v116_n2_p1833_DeLaLlave http://hdl.handle.net/20.500.12110/paper_19327447_v116_n2_p1833_DeLaLlave
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	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
spellingShingle	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 De La Llave, Ezequiel Pablo Molinero, Valeria Paula Role of confinement and surface affinity on filling mechanisms and sorption hysteresis of water in nanopores
topic_facet	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
description	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 larger than the water-water interaction. In the former case (that we term hydrophobic pore), the formation of the condensed phase proceeds gradually with filling, through the nucleation of a water cluster which grows toward the center of the cavity. In hydrophilic pores, instead, the condensed phase develops in conditions of supersaturation, which in principle become more extreme with increasing pore radius and surface affinity. For highly hydrophilic interfaces (those with adsorption energy for water above 10 kcal/mol), the equilibrium and dynamical properties of water in confinement turn out to be practically independent of water affinity. © 2011 American Chemical Society.
author	De La Llave, Ezequiel Pablo Molinero, Valeria Paula
author_facet	De La Llave, Ezequiel Pablo Molinero, Valeria Paula
author_sort	De La Llave, Ezequiel Pablo
title	Role of confinement and surface affinity on filling mechanisms and sorption hysteresis of water in nanopores
title_short	Role of confinement and surface affinity on filling mechanisms and sorption hysteresis of water in nanopores
title_full	Role of confinement and surface affinity on filling mechanisms and sorption hysteresis of water in nanopores
title_fullStr	Role of confinement and surface affinity on filling mechanisms and sorption hysteresis of water in nanopores
title_full_unstemmed	Role of confinement and surface affinity on filling mechanisms and sorption hysteresis of water in nanopores
title_sort	role of confinement and surface affinity on filling mechanisms and sorption hysteresis of water in nanopores
publishDate	2012
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_19327447_v116_n2_p1833_DeLaLlave http://hdl.handle.net/20.500.12110/paper_19327447_v116_n2_p1833_DeLaLlave
work_keys_str_mv	AT delallaveezequielpablo roleofconfinementandsurfaceaffinityonfillingmechanismsandsorptionhysteresisofwaterinnanopores AT molinerovaleriapaula roleofconfinementandsurfaceaffinityonfillingmechanismsandsorptionhysteresisofwaterinnanopores
_version_	1768542336998965248

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

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