Molecular dynamics simulations of binary sphere mixtures

JM Monti and GS Grest, PHYSICAL REVIEW E, 106, 054153 (2022).

DOI: 10.1103/PhysRevE.106.054153

Explicit simulations of fluid mixtures of highly size-dispersed particles are constrained by numerical chal-lenges associated with identifying pair-interaction neighbors. Recent algorithmic developments have ameliorated these difficulties to an extent, permitting more efficient simulations of systems with many large and small parti-cles of disperse sizes. We leverage these capabilities to perform molecular dynamics simulations of binary sphere mixtures with elastically stiff particles approaching the hard sphere limit and particle size ratios of up to 50, approaching the colloidal limit. The systems considered consist of 500 large particles and up to nearly 3.6 x 106 small particles with total particle volume fractions up to 0.51. Our simulations confirm qualitative predictions for correlations between large particles previously obtained analytically and for simulations employing effective depletion interactions, but also reveal additional insights into the near-contact structure that result from the explicit treatment of the small particle solvent. No spontaneous crystal nucleation was observed during the simulations, suggesting that nucleation rates in the fluid-solid coexistence region are too small to observe crystal nucleation for feasible simulation system sizes and timescales.

Return to Publications page