Computer simulation of nucleation in a gas-saturated liquid

Area of Science:

• Physical Chemistry
• Computational Physics

Background:

• Investigating liquid-gas phase transitions is crucial for understanding material properties.
• Negative pressures and elastic stretches offer unique conditions to study phase behavior.

Purpose of the Study:

• To explore the kinetics of liquid-gas phase transitions in a two-component Lennard-Jones system.
• To determine the stability limits and transition dynamics of metastable states.

Main Methods:

• Utilized molecular dynamics simulations with 2048 particles.
• Employed Lennard-Jones potential parameters for argon and neon.
• Calculated density-dependent properties at negative pressures and near spinodal limits.

Main Results:

• Determined the location of mechanical and diffusion spinodals for the mixture.
• Established that gas-saturated mixtures remain stable up to stretches near the diffusion spinodal.
• Observed that finite systems can revert from microheterogeneous to homogeneous states.

Conclusions:

• The lifetimes of metastable states and critical nucleus formation times follow Poissonian distributions.
• The small potential barrier facilitates the reverse transition in finite systems.
• Provides insights into the statistical laws governing phase transition kinetics.