Using molecular dynamics simulations, we investigated the behavior of liquid water in a
confined environment modeled as a static two-dimensional channel composed of
Lennard-Jones disks. Water molecules were described using the Mercedes-Benz model.
Simulations were performed in the canonical ensemble at four different temperatures and
constant density. We first examined a symmetric channel without selective interactions,
followed by an asymmetric configuration with added “arms” enabling the formation of
hydrogen bonds. We analyzed the fraction of molecules entering the channel, the spatial
density distribution, and the relative retention times. The results show that higher
temperature increases the system's dynamics, while wall functionalization induces a local
preference for one of the channel walls. Nevertheless, both the number of water molecules
and their retention in confined environments remain relatively low. In the asymmetric
system, we observed a further reduction in water retention time, which we attribute to
transient anchoring of molecules at the channel edges as a possible mechanism underlying
this behavior.
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