2008
DOI: 10.1063/1.3039512
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Demixing in binary mixtures of apolar and dipolar hard spheres

Abstract: We study the demixing transition of mixtures of equal size hard spheres and dipolar hard spheres using computer simulation and integral equation theories. Calculations are carried out at constant pressure, and it is found that there is a strong correlation between the total density and the composition. The critical temperature and the critical total density are found to increase with pressure. The critical mole fraction of the dipolar component on the contrary decreases as pressure is augmented. These qualitat… Show more

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Cited by 33 publications
(28 citation statements)
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“…The basic protocol to compute LVE was as follows: First we used Wang-Landau multicanonical (WLMC) procedures, [19][20][21][22] supplemented with a finite-size scaling analysis 19,[21][22][23] to compute the value of the chemical potential of the transition at some subcritical temperature, T 0 . This temperature is chosen not too close to the critical temperature of the LVE to find a clear separation between the two phases, but not too far to avoid the sampling difficulties that appear at low temperatures.…”
Section: A Liquid-vapor Transitionmentioning
confidence: 99%
“…The basic protocol to compute LVE was as follows: First we used Wang-Landau multicanonical (WLMC) procedures, [19][20][21][22] supplemented with a finite-size scaling analysis 19,[21][22][23] to compute the value of the chemical potential of the transition at some subcritical temperature, T 0 . This temperature is chosen not too close to the critical temperature of the LVE to find a clear separation between the two phases, but not too far to avoid the sampling difficulties that appear at low temperatures.…”
Section: A Liquid-vapor Transitionmentioning
confidence: 99%
“…In 2007, Ganzenmüller and Camp studied so-called charged hard dumbbells, charged hard spheres fused in to cation-anion pairs with centre-centre separation d; DHSs correspond to the limit d/σ → 0, and the extrapolation of critical parameters for systems in the range 0.1 ≤ d/σ ≤ 0.25 yielded estimates for the DHS critical temperature and critical density of k B T c σ 3 /µ 2 = 0.153(1) and ρ c σ 3 0.1, respectively [34]. In 2008, Almarza et al [35] studied mixtures of apolar and dipolar hard spheres; extrapolating vapour-liquid critical parameters to the limit of vanishing apolar-sphere concentration yielded estimates for the DHS critical parameters of k B T c σ 3 /µ 2 = 0.153(3) and ρ c σ 3 = 0.06(5), very close to those obtained by Ganzenmüller and Camp [34].…”
mentioning
confidence: 99%
“…At high temperature we have used a flat-histogram algorithm, 24,28,41,42 inspired on the WangLandau (WL) method, 43,44 to compute the Helmholtz energy function for all possible densities of the systems at fixed temperature and volume. In practice, the simulation procedure can be regarded as an extension of the MC simulation in the grand-canonical ensemble (GCE), in which the different number of particles are not weighted by a fixed chemical potential, but using a weighting function which permits us to extend the densities entering the sampling to an arbitrary range.…”
Section: Simulation Methodologymentioning
confidence: 99%
“…41,42,49 Here we will just mention the basic ideas underlying the calculation. Simulations are divided in two parts: equilibration and sampling.…”
Section: A(rmentioning
confidence: 99%