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In this paper we formulate a nonlocal density functional theory ofinhomogeneous water. We model a water molecule as a couple of oppositelycharged sites. The negatively charged sites interact with each other throughthe Lennard-Jones potential (steric and dispersion interactions), square-wellpotential (short-range specific interactions due to electron charge transfer),and Coulomb potential, whereas the positively charged sites interact with alltypes of sites by applying the Coulomb potential only. Taking into account thenonlocal packing effects via the fundamental measure theory (FMT), dispersionand specific interactions in the mean-field approximation, and electrostaticinteractions at the many-body level through the random phase approximation, wedescribe the liquid-vapour interface. We demonstrate that our model withoutexplicit account of the association of water molecules due to hydrogen bondingand with explicit account of the many-body electrostatic interactions at themany-body level is able to describe the liquid-vapour coexistence curve and thesurface tension at the ambient pressures and temperatures. We obtain very goodagreement with available in the literature MD simulation results for densityprofile of liquid-vapour interface at ambient state parameters. The formulatedtheory can be used as a theoretical background for describing of the capillaryphenomena, occurring in micro- and mesoporous materials.

journal of physics. condensed matter

Nonlocal density functional theory of water taking into account  many-body dipole correlations: Binodal and surface tension of 'liquid-vapour'  interface