Propagating hydrodynamic modes in confined fluids.
In molecular dynamics simulations in the microcanonical ensemble (MEMD) we calculate the intermediate scattering function F(k(||),t) for a "simple" fluid confined to nanoscopic slit pores with chemically homogeneous, planar substrate surfaces. Since system properties are translationally invariant in the x-y plane, we focus on the propagation of density modes parallel with the confining substrates by choosing a two-dimensional wave vector |k(||)|=k(||)=(k(x),k(y)) for our analysis. Within the framework of classical hydrodynamics, we develop conservation laws for z-averaged fluxes of heat and momentum. Using in-plane versions of the macroscopic stress tensor and internal-energy current as constitutive equations we derive an expression for F(k(||),t) in the hydrodynamic limit depending on the thermal diffusivity D(T), the sound attenuation coefficient Gamma, the in-plane adiabatic velocity of sound v(||), and the ratio of heat capacities at constant transverse stress and volume gamma. Through a fit of F(k(||),t) in the hydrodynamic limit and its associated memory function M(k(||),t) to MEMD data, reliable values for the set [D(T),Gamma,v(||),gamma] of material coefficients can be obtained. Variations in [D(T),Gamma,v(||),gamma] with s(z) may be correlated with variations in the solvation pressure -tau(zz)-P(b) with s(z) (tau(zz) is the stress exerted by the fluid along the surface normal and P(b) is the bulk pressure) and therefore linked to stratification of the confined fluid.
Porcheron
Fabien
F
Stranski-Laboratorium für Physikalische und Theoretische Chemie, Sekretariat TC 7, Fakultät für Mathematik und Naturwissenschaften, Technische Universität Berlin, Strasse des 17, Juni 124, D-10623 Berlin, Germany. fabien@terra.chem.tu-berlin.de
Schoen
Martin
M