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Area of Science:

  • Condensed matter physics
  • Statistical mechanics
  • Computational physics

Background:

  • Isomorphs are curves in the thermodynamic phase diagram where structure and dynamics remain invariant under specific nondimensionalization.
  • Previous studies suggest isomorphs exist in bulk phases for Lennard-Jones (LJ) and Kob-Andersen (KA) liquids.
  • Nanoconfinement introduces complexity due to inhomogeneous density profiles.

Purpose of the Study:

  • To investigate the existence and properties of isomorphs for Roskilde-simple liquids in rough-wall nanoconfinement.
  • To determine if isomorph invariance holds despite the presence of inhomogeneous density profiles.
  • To explore the implications for understanding the behavior of nanoconfined liquids.

Main Methods:

  • Molecular dynamics computer simulations were employed.
  • Two model liquids were studied: single-component Lennard-Jones (LJ) and Kob-Andersen binary LJ mixture.
  • Nanoconfinement was simulated using a slit-pore geometry with fcc crystalline walls.

Main Results:

  • Both LJ and KA liquids demonstrated isomorphs within the nanoconfined environment, consistent with theoretical predictions.
  • Invariance was observed along isomorphs for inhomogeneous density profiles.
  • Mean-square displacements and higher-order structures, analyzed via topological cluster classification, also showed invariance.

Conclusions:

  • Roskilde-simple liquids retain their isomorph properties even under rough-wall nanoconfinement.
  • The findings support the applicability of isomorph theory to inhomogeneous systems.
  • This research provides a novel framework for analyzing and understanding nanoconfined liquids.