Structural Properties of a Model System with Effective Interparticle Interaction Potential Applicable in Modeling of Complex Fluids

Abstract

We report grand canonical ensemble Monte Carlo (MC) simulation and theoretical studies of the structural properties of a model system described by an effective interparticle interaction potential, which incorporates basic interaction terms used in modeling of various complex fluids composed of mesoscopic particles dispersed in a solvent bath. The MC results for the bulk radial distribution function are employed to test the validity of the hard-sphere bridge function in combination with a modified hypernetted chain approximation (MHNC) in closing the Ornstein-Zernike (OZ) integral equation, while the MC data for the density profiles in different inhomogeneous environments are used to assess the validity of the third-order+second-order perturbation density functional theory (DFT). We found satisfactory agreement between the results predicted by the pure theories and simulation data, which classifies the proposed theoretical approaches as convenient tools for the investigation of complex fluids. The present investigation indicates that the bridge function approximation and density functional approximation, which are traditionally used for the study of neutral atomic fluids, also perform well for complex fluids only on condition that the underlying effective potentials include a highly repulsive core as an ingredient.