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A mixture of solvent particles with short-range, directional interactions andsolute particles with short-range, isotropic interactions that can bondmultiple times is of fundamental interest in understanding liquids andcolloidal mixtures. Because of multi-body correlations predicting the structureand thermodynamics of such systems remains a challenge. Earlier Marshall andChapman developed a theory wherein association effects due to interactionsmultiply the partition function for clustering of particles in a referencehard-sphere system. The multi-body effects are incorporated in the clusteringprocess, which in their work was obtained in the absence of the bulk medium.The bulk solvent effects were then modeled approximately within a second orderperturbation approach. However, their approach is inadequate at high densitiesand for large association strengths. Based on the idea that the clustering ofsolvent in a defined coordination volume around the solute is related tooccupancy statistics in that defined coordination volume, we develop anapproach to incorporate the complete information about hard-sphere clusteringin a bulk solvent at the density of interest. The occupancy probabilities areobtained from enhanced sampling simulations but we also develop a conciseparametric form to model these probabilities using the quasichemical theory ofsolutions. We show that incorporating the complete reference informationresults in an approach that can predict the bonding state and thermodynamics ofthe colloidal solute for a wide range of system conditions.

journal of chemical physics online/the journal of chemical physics/journal of chemical physics

Structure and thermodynamics of a mixture of patchy and spherical  colloids: a multi-body association theory with complete reference fluid  information