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...
| Autores: | , , |
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| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2012 |
| País: | Argentina |
| Institución: | Consejo Nacional de Investigaciones Científicas y Técnicas |
| Repositorio: | CONICET Digital (CONICET) |
| Idioma: | inglés |
| OAI Identifier: | oai:ri.conicet.gov.ar:11336/70647 |
| Acceso en línea: | http://hdl.handle.net/11336/70647 |
| Access Level: | acceso abierto |
| Palabra clave: | NANOPORE CAPILLARY CONDENSATION SORPTION ISOTHERM SORPTION HYSTERESIS https://purl.org/becyt/ford/1.4 https://purl.org/becyt/ford/1 |
| Sumario: | 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. |
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