In this paper we formulate a nonlocal density functional theory of inhomogeneous water. We
model a water molecule as a couple of oppositely charged sites. The negatively charged sites
interact with each other through the Lennard–Jones potential (steric and dispersion
interactions), square-well potential (short-range specific interactions due to electron charge
transfer), and Coulomb potential, whereas the positively charged sites interact with all types of
sites by applying the Coulomb potential only. Taking into account the nonlocal packing effects
via the fundamental measure theory, dispersion and specific interactions in the mean-field
approximation, and electrostatic interactions at the many-body level through the random phase
approximation, we describe the liquid–vapour interface. We demonstrate that our model
without explicit account of the association of water molecules due to hydrogen bonding and
with explicit account of the electrostatic interactions at the many-body level is able to describe
the liquid–vapour coexistence curve and the surface tension at the ambient pressures and
temperatures. We obtain very good agreement with available in the literature MD simulation
results for density profile of liquid–vapour interface at ambient state parameters. The
formulated theory can be used as a theoretical background for describing of the capillary
phenomena, occurring in micro- and mesoporous materials.
| Identifer | oai:union.ndltd.org:DRESDEN/oai:qucosa:de:qucosa:85020 |
| Date | 28 April 2023 |
| Creators | Budkov, Yu. A., Kolesnikov, Andrei L. |
| Publisher | IOP Publishing |
| Source Sets | Hochschulschriftenserver (HSSS) der SLUB Dresden |
| Language | English |
| Detected Language | English |
| Type | info:eu-repo/semantics/publishedVersion, doc-type:article, info:eu-repo/semantics/article, doc-type:Text |
| Rights | info:eu-repo/semantics/openAccess |
| Relation | 1361-648X, 365001 |
Page generated in 0.0023 seconds