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INVESTIGADORES

SCHERLIS PEREL Damian Ariel

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Título:

Water fiiling of hydrophylic nanopores

Autor/es:

EZEQUIEL DE LA LLAVE, DAMIAN A. SCHERLIS, VALERIA MOLINERO

Lugar:

New Hampshire

Reunión:

Congreso; Gordon Research Conference on Physics and Chemistry of Liquids; 2009

Resumen:

Molecular dynamics simulations of water confined in cylindrical pores of 1.5 and 3 nm were performed to explore the phase behavior and the nucleation dynamics of the fluid as a function of the filling percentage. The fluid as well as the atoms conforming the pore, were represented with the recently devised coarse grained model of water mW [J. Phys. Chem. B 113, 4008 (2009)]. We found there is a critical filling of around 30% that produces condensation in the form of a liquid water plug in both the 1.5 and the 3 nm pores. Above this water content, a condensed phase coexists with a vapor-like phase adsorbed on the pore surface. The densities of these two phases remain constant under the conditions of coexistence. In the wider pore, the equilibrium density of the dilute phase is around one half the surface concentration at the point of condensation, which is indicative of an out of equilibrium transition, and a possible reason behind hysteresis. The nucleation mechanism of the water plug and the effect of the hydrophilicity of the pore were also investigated and discussed in the light of experiments and previous simulations. In particular, we observed that the equilibrium density of the vapor-like phase depends strongly on the water-surface interaction. Moreover, our results provide an insight on the relation between water affinity and the occurrence of hysteresis in adsorption-desorption isotherms.

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