Stability and interfacial properties of confined nonadditive hard-sphere binary mixture

Duda, Yurko; Vakarin, E. V.; Alejandre, José

doi:10.1016/s0021-9797(02)00042-5

Cited by 31 publications

(42 citation statements)

References 42 publications

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“…In contrast with previous works, our study includes a wider range of nonadditivities and pore widths. As a consequence, we will show, that despite the general trend found in previous works, 4,20,26 there is a range of pore widths close to the bi-dimensional limit for which systems with small non-additivities exhibit a nonmonotonous dependence of the critical density and pressure on the pore width. To the best of our knowledge, this behavior has not been described or accounted for up to the present.…”

Section: Introductionmentioning

confidence: 49%

“…More general instances of the non-additive hard sphere mixture problem (mostly in the symmetric case) have been studied in the two-dimensional limit, 21 and in a number of detailed studies in three dimensions. [22][23][24][25] Duda and coworkers 26 carried out a simulation and mean field study of the influence of confinement of the critical properties of the NAHS mixture and obtained results which turned out to be in qualitative agreement with those of Góźdź for the WR system: 20 confinement by neutral walls in slit pores stabilizes mixing in a pure athermal system such as the NAHS mixture.…”

Section: Introductionmentioning

confidence: 61%

“…(8), and dashed ones, linear contribution (10)-when 1/H → 0-of the mean field approximation. 26 In the lower panel, the same data are represented scaled with the cross-interaction diameter squared (see discussion in the text).…”

Section: Resultsmentioning

confidence: 99%

“…Finite size scaling techniques have been applied in order to provide accurate estimates of the critical points. 23 As mentioned, this class of systems was previously studied by Duda et al 26 by means of mean-field theory and Monte Carlo simulations, considering two values of the slit width, H, away from the two dimensional limit, and various non-additivities, ∆. In most of the cases, these authors simulate just one system size, corresponding to a number of particles N = 1000.…”

Section: Introductionmentioning

confidence: 99%

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Demixing and confinement of non-additive hard-sphere mixtures in slit pores

Almarza

Martín

Lomba

et al. 2015

The Journal of Chemical Physics

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Using Monte Carlo simulation, we study the influence of geometric confinement on demixing for a series of symmetric non-additive hard spheres mixtures confined in slit pores. We consider both a wide range of positive non-additivities and a series of pore widths, ranging from the pure two dimensional limit to a large pore width where results are close to the bulk three dimensional case. Critical parameters are extracted by means of finite size analysis. As a general trend, we find that for this particular case in which demixing is induced by volume effects, the critical demixing densities (and pressures) increase due to confinement between neutral walls, following the expected behavior for phase equilibria of systems confined by pure repulsive walls: i.e., confinement generally enhances miscibility. However, a non-monotonous dependence of the critical pressure and density with pore size is found for small non-additivities. In this latter case, it turns out that an otherwise stable bulk mixture can be unexpectedly forced to demix by simple geometric confinement when the pore width decreases down to approximately one and a half molecular diameters. C 2015 AIP Publishing LLC. [http://dx

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Section: Introductionmentioning

confidence: 49%

Section: Introductionmentioning

confidence: 61%

Section: Resultsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Demixing and confinement of non-additive hard-sphere mixtures in slit pores

Almarza

Martín

Lomba

et al. 2015

The Journal of Chemical Physics

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“…As has been shown before [25][26][27], the bulk pressure of the fluid with discontinues (hard sphere-like) potential can be calculated during the NVT MC simulation run. Besides, the procedure of pressure tensor calculation of nonadditive hard sphere mixture adsorbed in a slit-like pore [25] and of square well fluid with liquid-vapor interface [27] has been recently presented. The component P bulk xx of the bulk fluid pressure, P bulk , can be calculated using the mechanical definition [28] …”

Section: Model and Simulation Approachmentioning

confidence: 99%

Adsorption of Hard Sphere Fluid in Porous Material: A Monte Carlo Simulation Approach for Pressure Calculation

Orea¹,

Duda²

2003

Condens. Matter Phys.

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We have performed Monte Carlo simulations in the canonical ensemble of a hard-sphere fluid adsorbed in microporous media. The pressure of the adsorbed fluid is calculated by using an original procedure that includes the calculations of the pressure tensor components during the simulation. In order to confirm the equivalence of bulk and adsorbed fluid pressures, we have exploited the mechanical condition of equilibrium and performed additional canonical Monte Carlo simulations in a super system "bulk fluid + adsorbed fluid". When the configuration of a model porous media permits each of its particles to be in contact with adsorbed fluid particles, we found that these pressures are equal. Unlike the grand canonical Monte Carlo method, the proposed calculation approach can be used efficiently to obtain adsorption isotherms over a wide range of fluid densities and porosities of adsorbent.

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Morphology of Polymer/Clay Latex Particles Synthesized by Miniemulsion Polymerization: Modeling and Experimental Results

Mičušík

Bonnefond

Reyes

et al. 2010

Macro Reaction Engineering

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BA/MMA (90:10 wt.‐%) were copolymerized in the presence of two different organomodified clays (C30B and CMA16) and 1.6–2.6 wbm.‐% surfactants. The effect of the compatibility of the organoclay in the monomer mixture on the morphology of hybrid polymer/clay particles was determined using TEM. The resulting morphologies were compared with the prediction of a Monte‐Carlo simulation that determined the equilibrium morphology of monomer/clay hybrid miniemulsion droplets. The model predicted encapsulated morphologies only when the organoclay presented low clay/monomer and high clay/water interfacial tensions. C30B and CMA16 did not fulfill these conditions and provided a preferential surface location of the platelets on the polymer/water interphase as predicted by the model.

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Stability and interfacial properties of confined nonadditive hard-sphere binary mixture

Cited by 31 publications

References 42 publications

Demixing and confinement of non-additive hard-sphere mixtures in slit pores

Demixing and confinement of non-additive hard-sphere mixtures in slit pores

Adsorption of Hard Sphere Fluid in Porous Material: A Monte Carlo Simulation Approach for Pressure Calculation

Morphology of Polymer/Clay Latex Particles Synthesized by Miniemulsion Polymerization: Modeling and Experimental Results

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