Intrusion of fluids into nanogrooves |
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Authors: | H Bohlen A O Parry E Dıaz-Herrera M Schoen |
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Institution: | 1.Fakult?t für Mathematik und Naturwissenschaften,Technische Universit?t Berlin,Berlin,Germany;2.Department of Mathematics,Imperial College,London,UK;3.Departamento de F?sica,Universidad Autónoma Metropolitana-Iztapalapa,México D.F.,Mexico |
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Abstract: | We study the shape of gas-liquid interfaces forming inside rectangular nanogrooves (i.e., slit-pores capped on one end). On account of purely repulsive fluid-substrate interactions the confining walls are dry (i.e., wet by vapor) and a liquid-vapor interface intrudes into the nanogrooves to a distance determined by the pressure (i.e., chemical potential). By means of Monte Carlo simulations in the grand-canonical ensemble (GCEMC) we obtain the density ρ(z) along the midline (x = 0 of the nanogroove for various geometries (i.e., depths D and widths L of the nanogroove. We analyze the density profiles with the aid of an analytic expression which we obtain through a transfer-matrix
treatment of a one-dimensional effective interface Hamiltonian. Besides geometrical parameters such as D and L , the resulting analytic expression depends on temperature T , densities of coexisting gas and liquid phases in the bulk ρg,l
x and the interfacial tension γ . The latter three quantities are determined in independent molecular dynamics simulations
of planar gas-liquid interfaces. Our results indicate that the analytic formula provides an excellent representation of ρ(z) as long as L is sufficiently small. At larger L the meniscus of the intruding liquid flattens. Under these conditions the transfer-matrix analysis is no longer adequate
and the agreement between GCEMC data and the analytic treatment is less satisfactory. |
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Keywords: | 68 03 -g Gas-liquid and vacuum-liquid interfaces 68 03 Fg Evaporation and condensation of liquids 65 20 De General theory of thermodynamic properties of liquids including computer simulation |
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