Molecular dynamics simulations of binary sphere mixtures

Area of Science:

• Computational physics
• Soft matter physics
• Chemical engineering

Background:

• Simulating fluid mixtures with highly size-dispersed particles presents numerical challenges.
• Recent algorithmic advancements enable more efficient simulations of such complex systems.

Purpose of the Study:

• To perform molecular dynamics simulations of binary sphere mixtures with significant size polydispersity.
• To investigate particle correlations and near-contact structures in systems approaching the colloidal limit.

Main Methods:

• Utilized molecular dynamics simulations for binary sphere mixtures.
• Simulated systems with particle size ratios up to 50 and high volume fractions.
• Employed advanced algorithms for efficient neighbor identification in size-dispersed systems.

Main Results:

• Confirmed previous analytical and effective interaction predictions for large particle correlations.
• Revealed novel insights into near-contact structures due to explicit small particle solvent treatment.
• Observed no spontaneous crystal nucleation within simulation limits, suggesting low nucleation rates.

Conclusions:

• Explicitly simulating small particle solvents provides deeper structural insights than effective interaction models.
• Current simulation scales and timescales are insufficient to observe crystal nucleation in fluid-solid coexistence.
• Advanced simulation techniques are crucial for understanding complex fluid mixtures.