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Whether solid, liquid, or gas, a substance's state depends on the order and arrangement of its particles (atoms, molecules, or ions). Particles in the solid pack closely together, generally in a pattern. The particles vibrate about their fixed positions but do not move or squeeze past their neighbors. In liquids, although the particles are closely spaced, they are randomly arranged. The position of the particles are not fixed—that is, they are free to move past their neighbors to...

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Efficient and realistic simulation of phase coexistence.

G J A Sevink¹, E M Blokhuis¹, X Li¹

¹Leiden Institute of Chemistry, Leiden University, P.O. Box 9502, 2300 RA Leiden, The Netherlands.

The Journal of Chemical Physics

|December 31, 2020

Summary

We adapted the hybrid particle field-molecular dynamics (hPF-MD) method for compressible systems. This enables simulations of phenomena like evaporation and crystallization, offering new insights into non-uniform density behaviors.

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Area of Science:

Computational physics
Materials science
Chemical engineering

Background:

Existing multi-scale methods often struggle with compressible systems.
Simulating phenomena like evaporation and crystallization requires handling non-uniform densities.
The hybrid particle field-molecular dynamics (hPF-MD) method offers efficient treatment of intermolecular interactions.

Purpose of the Study:

To adapt the hPF-MD method for simulating compressible systems.
To implement equations of state (EOS) into hPF-MD for non-uniform density phenomena.
To compare compressible hPF-MD with its mean-field counterpart.

Main Methods:

Implementation of new equations of state (EOS) into hPF-MD.
Adaptation of hPF-MD for compressible systems.
Comparison with mean-field approaches using Cell Model and Carnahan-Starling EOS.
Analysis of particle-based parameters and particle-to-field projection.

Main Results:

The adapted hPF-MD method successfully simulates compressible systems.
Particle density per field grid cell is identified as a key parameter.
Gaussian kernel projection is shown to be superior to cloud-in-cell projection.
hPF-MD exhibits non-classical behavior near the critical point.

Conclusions:

The adapted hPF-MD method is suitable for simulating phenomena involving non-uniform densities, such as evaporation and crystallization.
The choice of particle-to-field projection method significantly impacts simulation accuracy.
Compressible hPF-MD shows promise for studying critical phenomena in materials.