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Interpolating between pair-potential systems.

Lorenzo Costigliola1, Andreas C Martine1, Claudia X Romero1

  • 1Glass and Time, IMFUFA, Department of Science and Environment, Roskilde University, PO Box 260, DK-4000 Roskilde, Denmark.

Journal of Physics. Condensed Matter : an Institute of Physics Journal
|June 24, 2025
PubMed
Summary
This summary is machine-generated.

This study explores liquid models by interpolating between different pair potentials. Results show that similar potential energy landscapes lead to nearly identical system structures and dynamics, validating theoretical models.

Keywords:
constant-potential-energy hypersurfaceliquid quasiuniversalitypair-potential systems

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Area of Science:

  • * Computational physics and physical chemistry.
  • * Statistical mechanics and condensed matter theory.

Background:

  • * Understanding the relationship between interatomic potentials and macroscopic system properties is crucial.
  • * Previous studies often focused on specific potentials, limiting generalizability.

Purpose of the Study:

  • * To investigate liquid-model systems with similar constant-potential-energy hypersurfaces.
  • * To simulate continuous interpolations between Lennard-Jones (LJ), Weeks-Chandler-Andersen (WCA), inverse-power-law (IPL), and Yukawa (YK) pair potentials.
  • * To analyze the impact of potential energy hypersurface similarity on system structure and dynamics.

Main Methods:

  • * Simulated continuous interpolations (0 ≤ λ ≤ 1) between various pair potentials.
  • * Monitored structural properties using the radial distribution function.
  • * Assessed dynamic properties via the time-dependent mean-square displacement.
  • * Employed a reduced-force-matching method to adjust temperature during interpolation.

Main Results:

  • * Systems with similar constant-potential-energy hypersurfaces exhibit minimal 'level crossing' during interpolation.
  • * LJ to WCA, LJ to IPL, and YK transformations showed good approximations of similar hypersurfaces.
  • * Structure and dynamics remained nearly invariant across interpolations for constant density.
  • * Two versions of the Kob-Andersen (KA) binary LJ system demonstrated nearly identical hypersurfaces.

Conclusions:

  • * Similarity in potential energy hypersurfaces is a strong indicator of conserved system physics.
  • * The interpolation method provides a robust framework for comparing different potential models.
  • * Findings rationalize the observed identical physics in different versions of the KA system.