J. Galle et Hl. Vortler, Monte Carlo simulations of primitive water in planar slits with molecularly rough walls: surface self-organization, SURF SCI, 481(1-3), 2001, pp. 39-53
The behaviour of primitive water confined to molecularly rough slit-like po
res is simulated by Metropolis MC in a NVT ensemble. Two models of molecula
r roughness are introduced covering the smooth pore walls by discrete surfa
ce molecules. One model called 'hydrophobic', restricts the surface-surface
and the surface-fluid potentials to hard-core interactions only. The other
model called 'hydrophilic', additionally takes into account associative su
rface-surface and water-surface interactions.
The interplay between the self-organized molecular roughness of the pores a
nd the network structure of primitive water in these confinements is studie
d in detail for several slit widths.
Based on these results problems concerning the defining geometrical propert
ies of molecularly rough pores are discussed on a molecular level in terms
of the local densities and packing fractions of the surface and fluid parti
cles as well as the topology of the formed molecular clusters and networks.
(C) 2001 Elsevier Science B.V. All rights reserved.