English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

Much of the understanding of bulk liquids has progressed through study of thelimiting case in which molecules interact via purely repulsive forces, such asa hard-core potential. In the same spirit, we report progress on theunderstanding of confined water by examining the behavior of water-likemolecules interacting with planar walls via purely repulsive forces and compareour results with those obtained for Lennard-Jones (LJ) interactions between themolecules and the walls. Specifically, we perform molecular dynamicssimulations of 512 water-like molecules which are confined between two smoothplanar walls that are separated by 1.1 nm. At this separation, there are eithertwo or three molecular layers of water, depending on density. We study twodifferent forms of repulsive confinements, when the interaction potentialbetween water-wall is (i) $1/r^9$ and (ii) WCA-like repulsive potential. Wefind that the thermodynamic, dynamic and structural properties of the liquid inpurely repulsive confinements qualitatively match those for a system with apure LJ attraction to the wall. In previous studies that include attractions,freezing into monolayer or trilayer ice was seen for this wall separation.Using the same separation as these previous studies, we find that the crystalstate is not stable with $1/r^9$ repulsive walls but is stable with WCA-likerepulsive confinement. However, by carefully adjusting the separation of theplates with $1/r^9$ repulsive interactions so that the effective spaceavailable to the molecules is the same as that for LJ confinement, we find thatthe same crystal phases are stable. This result emphasizes the importance ofcomparing systems only using the same effective confinement, which may differfrom the geometric separation of the confining surfaces.Comment: 20 pages, 10 figure

Effect of water-wall interaction potential on the properties of nanoconfined water