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We use Monte Carlo simulation and the Reference Interaction Site Model (RISM)theory of molecular fluids to investigate a simple model of colloidal mixtureconsisting of dimers, made up of two tangent hard monomers of different size,and hard spheres. In addition to steric repulsion, the two species interact viaa square-well attraction only between small monomers and spheres. Recently, wehave characterized the low-temperature regime of this mixture by Monte Carlo,reporting on the spontaneous formation of a wide spectrum of supramolecularaggregates [Prestipino et al, J. Phys. Chem. B, 2019, 123, 9272]. Here we focuson a regime of temperatures where, on cooling, the appearance of localinhomogeneties first, and the early stages of aggregation thereafter, areobserved. In particular, we find signatures of aggregation in the onset of alow-wavevector peak in the structure factors of the mixture, as computed byboth theory and simulation. Then, we link the structural information to themicroscopic arrangement through a detailed cluster analysis of Monte Carloconfigurations. In this regard, we devise a novel method to compute the maximumdistance for which two spheres can be regarded as bonded together, a crucialissue in the proper identification of fluid aggregates. The RISM theoryprovides relatively accurate structural and thermodynamic predictions incomparison with Monte Carlo, but with slightly degrading performances as thefluid progresses inside the locally inhomogeneous phase. Our study certifiesthe efficacy of the RISM approach as a useful complement to numericalsimulation for a reasoned analysis of aggregation properties in colloidalmixtures.

Early stages of aggregation in fluid mixtures of dimers and spheres: a theoretical and simulation study