Gibbs ensemble Monte Carlo of nonadditive hard-sphere mixtures

Abstract

In this article, we perform Gibbs ensemble Monte Carlo (GEMC) simulations of liquid-liquid phase coexistence in nonadditive hard-sphere mixtures (NAHSMs) for different size ratios and non-additivity parameters. The simulation data are used to provide a benchmark to a number of theoretical and mixed theoretical/computer simulation approaches which have been adopted in the past to study phase equilibria in NAHSMs, including the method of the zero of the Residual Multi-Particle Entropy, Integral Equation Theories (IETs), and classical Density Functional Theory (DFT). We show that while the entropic criterium is quite accurate in predicting the location of phase equilibrium curves, IETs and DFT provide at best a semi-quantitative reproduction of GEMC demixing curves.

Integral equation analysis of single-site coarse-grained models for polymer–colloid mixtures

“…For instance, the HNC and HNC/PY equations both cease to converge when S pp (0) ≈ 3, while S pp (0) ≈ 5 on the RY termination line. Comparing the integral-equation estimates with the Monte Carlo results, we see that the RY closure is here the most accurate, in agreement with previous studies [13,16], although it fails to converge well before the binodal. As for the RHNC, the estimates of S cc (0) and S cp (0) are consistent with the RY ones and the Monte Carlo data up to Φ p ≈ 0.08.…”

“…We consider here a binary mixture of soft and hard spheres of different sizes with an intrinsic nonadditive nature. Although we take specific pair potentials, appropriate to describe, in a coarse-grained fashion, a binary system of hard-sphere colloids and long polymers under good-solvent conditions [10,11], the conclusions should apply to a general class of soft-matter systems that can be modelled as mixtures of soft and/or hard spheres, interacting via short-range potentials [12][13][14][15][16]. The phase diagram of the coarse-grained model has been accurately determined in Ref.…”

Growth and characterization of V2O5 thin film on conductive electrode

“…The surface morphology in Figure (C) showed that the deposited film is highly crystalline and particle shapes are distinct. Such transition into crystal structure confirms the prediction made by computer simulation on structural properties and phase stability of complex fluids as a function of the deposition parameters (Abramo et al ., ; Abramo et al ., ; Pellicane & Pandaram, ). Raj et al .…”

Wall–particle interactions and depletion forces in narrow slits

“…Thus, making σ aa = σ c , σ bb = σ p = 0, and Δ = 1, we get σ ab = σ aa = σ cp = σ c , which is the AO model with q ≡ σ cp /σ c = (1 + Δ)/2 = 1. It is probably the simplest model exhibiting a phase separation in bulk [43] and so it also does the AO.…”