Discretization strategies for colloidal particles in multiparticle collision dynamics simulations

RESUMO

Discrete models are frequently used in multiparticle dynamics simulations to capture hydrodynamic interactions between colloidal particles and the solvent as well as to represent anisotropic pairwise interactions between colloidal particles; however, there is currently limited guidance on how to reliably parameterize these models. Here, we first compare strategies for selecting the density and mass of discrete surface sites used to couple colloidal particles to the solvent, finding that using a minimum of 2 sites per unit area with a scheme that matches the total mass and moment of inertia for a neutrally buoyant solid particle produces reliable and accurate results for the transport properties of colloidal particles at both infinite dilution and in suspension. We then compare strategies for representing the excluded volume of nearly-hard shape-anisotropic colloidal particles using a collection of discrete interaction sites with isotropic repulsion, finding that having a discrepancy between the nominal volume and the excluded volume of the particle can significantly affect suspension transport properties. This discrepancy can be mitigated by placing the interaction sites inside and tangent to the surface of the colloidal particle. We expect these findings to help construct discrete models for colloidal particles with less sensitivity to parameterization.