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On fluid-solid direct coexistence simulations: the pseudo-hard sphere model.

Jorge R Espinosa1, Eduardo Sanz, Chantal Valeriani

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Computer simulations using the direct coexistence method are reliable for large systems. Increasing system size minimizes errors from stochasticity, ensuring accurate solid-fluid coexistence evaluation.

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Area of Science:

  • Computational physics
  • Materials science
  • Chemical engineering

Background:

  • The direct coexistence method is a popular computational approach for studying solid-fluid phase transitions.
  • Understanding methodological limitations is crucial for accurate simulation results.

Purpose of the Study:

  • To investigate the impact of simulation ensembles (NpT vs. NpzT) on direct coexistence simulations.
  • To assess the significance of stochasticity in determining solid-fluid coexistence points.
  • To evaluate the pseudo hard-sphere model for simulating hard-sphere-like phenomena.

Main Methods:

  • Comparison of NpT and NpzT ensembles for systems with over 5000 particles.
  • Analysis of stochastic errors in direct coexistence simulations.
  • Utilizing the pseudo hard-sphere model for calculations.

Main Results:

  • Both NpT and NpzT ensembles provide similar results for large systems.
  • Stochastic errors in direct coexistence simulations are substantial but reducible by increasing system size.
  • The pseudo hard-sphere model yields a coexistence pressure (p* = 11.65(1)) close to that of hard spheres.

Conclusions:

  • The direct coexistence method is reliable for large systems, with NpT and NpzT ensembles yielding comparable results.
  • Stochasticity is a significant factor in simulation accuracy, emphasizing the need for larger system sizes.
  • The pseudo hard-sphere model is a valid tool for studying hard-sphere physics, including crystal nucleation.