Adsorption of a Hard Sphere Fluid in Disordered Microporous Quenched Matrix of Short Chain Molecules: Integral Equations and Grand Canonical Monte Carlo Simulations

Malo, Beatriz Millan; Pizio, Orest; Trokhymchuk, Andrij; Duda, Yuriy

doi:10.1006/jcis.1998.6025

Cited by 15 publications

(3 citation statements)

References 12 publications

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“…Using the replica Ornstein-Zernike (ROZ) integral equations [2], the statistical-mechanics approach of liquid state was extended to a description of different fluids confined in disordered porous matrices [3,4]. An important contribution into the development of this approach and its application has been made by O.Pizio with co-authors [4][5][6][7][8][9][10][11][12][13]. Despite a comprehensive study of a fluid in disordered matrices, no analytical result has been obtained using the integral equation approach even for a simple model like a hard sphere fluid in a hard sphere matrix.…”

Section: Introductionmentioning

confidence: 99%

One-dimensional hard rod fluid in a disordered porous medium: scaled particle theory

Holovko¹,

Patsahan²,

Dong³

2012

Condens. Matter Phys.

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The scaled particle theory is applied to a description of thermodynamic properties of one-dimensional hard rod fluid in disordered porous media. To this end, we extended the SPT2 approach, which had been developed previously. Analytical expressions are obtained for the chemical potential and pressure of a hard-rod fluid in hard rod and overlapping hard rod matrices. A series of new approximations for SPT2 are proposed. It is shown that apart from two well known porosities such as geometrical porosity and specific probe particle porosity, a new type of porosity defined by the maximum value of packing fraction of fluid particles in porous medium should be taken into account. The grand canonical Monte-Carlo simulations are performed to verify the accuracy of the SPT2 approach in combination with the new approximations. It is observed that the theoretical description proposed in this study essentially improves the results up to the highest values of fluid densities.

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Section: Introductionmentioning

confidence: 99%

One-dimensional hard rod fluid in a disordered porous medium: scaled particle theory

Holovko¹,

Patsahan²,

Dong³

2012

Condens. Matter Phys.

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“…60 In these studies a porous medium is modeled as a quenched disordered configuration of the particles and the properties of the fluid adsorbed in the medium are described using the socalled replica Ornstein-Zernike (ROZ) theory. [58][59][60] Subsequently the theory was extended and applied to the study of the properties of a number of different fluids confined in the porous media, including site-site fluids, [61][62][63] associating fluids, [64][65][66][67][68][69] fluids with Coulomb interactions [70][71][72][73][74] and inhomogeneous systems. 75,76 The ROZ theory appears to be very useful and is able to provide relatively accurate predictions for the structure and thermodynamic properties of the fluid adsorbed in disordered porous media.…”

Section: Introductionmentioning

confidence: 99%

Phase behavior of patchy colloids confined in patchy porous media

Kalyuzhnyi,

Patsahan,

Holovko

et al. 2024

Nanoscale

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“…As a result adsorption is enhanced for highly polymerized structures. A recent article by Malo et al [97] can be considered as a variation of this study, where adsorption of a hard sphere fluid is considered in a disordered quenched matrix of short chain molecules. Furthermore, one can consider a strong association between matrix and fluid species [98].…”

Section: Associating Fluids In Disordered Porous Structuresmentioning

confidence: 99%

Theories of molecular fluids confined in disordered porous materials

Sarkisov

Tassel

2008

J. Phys.: Condens. Matter

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A fundamental description of fluids under confinement is important to our efforts to design next-generation porous materials with specified characteristics. Computer simulation has been a great aid in this process, particularly for crystalline materials and materials with regular porous morphology. The situation is more complex for disordered porous materials, where a molecular model must capture the essential features of structural disorder on the appropriate length scales. This presents a serious challenge even with modern computer power. Theoretical methods can offer a more efficient alternative while providing broad, general insight to systems of interest. In this article, we review recent advances in theoretical integral equation approaches to molecular fluids under confinement in disordered media. We focus on replica Ornstein-Zernike-based approaches, and emphasize interaction site fluid and associating fluid applications. We also speculate on possible further directions in this rapidly developing field.

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Adsorption of a Hard Sphere Fluid in Disordered Microporous Quenched Matrix of Short Chain Molecules: Integral Equations and Grand Canonical Monte Carlo Simulations

Cited by 15 publications

References 12 publications

One-dimensional hard rod fluid in a disordered porous medium: scaled particle theory

One-dimensional hard rod fluid in a disordered porous medium: scaled particle theory

Phase behavior of patchy colloids confined in patchy porous media

Theories of molecular fluids confined in disordered porous materials

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