Domain theory for capillary condensation hysteresis

Coasne, Benoît; Gubbins, Keith E.; Pellenq, Roland J.‐M.

doi:10.1103/physrevb.72.024304

Cited by 78 publications

(119 citation statements)

References 60 publications

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“…[8][9][10][11][12][13][14][15] In some cases, simulation reveals unexpected phase behavior of a confined fluid and then experiments confirm the results. 16,17 In molecular simulation one may deal with molecules in a portion of the pore alone, ignoring all the rest including molecules in a bulk phase in equilibrium with those in the pore, so that the computational cost is greatly reduced and thus a wider range of the thermodynamic space can be examined.…”

Section: Introductionsupporting

confidence: 61%

Phase equilibria and interfacial tension of fluids confined in narrow pores

Hamada

Koga

Tanaka

2007

The Journal of Chemical Physics

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Correlation between phase behaviors of a Lennard-Jones fluid in and outside a pore is examined over wide thermodynamic conditions by grand canonical Monte Carlo simulations. A pressure tensor component of the confined fluid, a variable controllable in simulation but usually uncontrollable in experiment, is related with the pressure of a bulk homogeneous system in equilibrium with the confined system. Effects of the pore dimensionality, size, and attractive potential on the correlations between thermodynamic properties of the confined and bulk systems are clarified. A fluid-wall interfacial tension defined as an excess grand potential is evaluated as a function of the pore size. It is found that the tension decreases linearly with the inverse of the pore diameter or width.

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Section: Introductionsupporting

confidence: 61%

Phase equilibria and interfacial tension of fluids confined in narrow pores

Hamada

Koga

Tanaka

2007

The Journal of Chemical Physics

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“…Moreover, the differential method is not dependent upon the Domain Theory assumption to neglect the thickness of the adsorbed molecular film. [18] A differential approach requiring the use of successive scans separated by relatively small pressure increments minimizes the incremental change in the film thickness for nonsaturated pores and simple surfaces. The advantages can be readily demonstrated by comparison with a modern approach to determining the thickness of the adsorbed molecular layer in hierarchical zeolites.…”

Section: Quantitative Analysis Of the Pore Architecturementioning

confidence: 99%

Quantifying the Complex Pore Architecture of Hierarchical Faujasite Zeolites and the Impact on Diffusion

Kenvin

Mitchell

Sterling

et al. 2016

Adv Funct Materials

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An exact knowledge of the architecture of complex pore networks and the impact on transport processes is critical to understand and optimize their integration in many functional solids. Here, a robust and versatile approach is demonstrated to quantitatively map pore constrictions within hierarchical faujasite-type (Y and USY) zeolites, the most widely applied zeolitic materials in industry. Differential hysteresis scanning measurements by high-resolution argon sorption coupled with an advanced modeling framework enable the derivation of the amount and size of pyramidal, constricted, and occluded mesopores. This yields unprecedented insight into the impact of widely practiced demetallation treatments on the porosity evolution and clearly highlights the interplay between the geometry of mesopores developed by a given treatment and those introduced by previously applied postsynthetic modifications. Based on the findings, the dynamic assessment by positron annihilation spectroscopy confirms the effectiveness of each mesopore type at enhancing the diffusion of ortho-positronium within the crystal. The quantitative descriptors attained by these complementary techniques can revolutionize the design of porous materials for a wide range of applications.

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“…This type of potential function based on the PNTrAZ parameterization method was used in various studies of molecular and covalent fluids at interfaces from open surfaces 21,25,26 to microporous zeolites [27][28][29][30][31][32] and more recently in the case of mesoporous Vycor-like materials. 14,21,26,[33][34][35][36] Minimal image convention is adopted to calculate all interactions. Long range mean-field correction to dispersion terms cannot be precisely calculated because the density is not uniform.…”

Section: ͑2͒mentioning

confidence: 99%

Water adsorption in disordered mesoporous silica (Vycor) at 300K and 650K: A Grand Canonical Monte Carlo simulation study of hysteresis

Puibasset

Pellenq

2005

The Journal of Chemical Physics

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This numerical simulation paper focuses on the adsorption/desorption of water in disordered mesoporous silica glasses (Vycor-like). The numerical adsorbent was previously obtained by off lattice method, and was shown to reproduce quite well the micro- and mesotextural properties of real Vycor, as well as morphological (pore size distribution) and topological (pore interconnections) disorder. The water-water interactions are described by the SPC model while water-silica interactions are calculated in the framework of the PN-TrAZ model. The water adsorption/desorption isotherms and the configurational energies are calculated by the Grand Canonical Monte Carlo simulation method. The low pressure results compare well with experiments, showing the good transferability of the intermolecular potential. It is shown that if the hysteresis loop observed in the adsorption/desorption isotherm is considered as a true phase transition (which is actually still an open question in the case of disordered porous materials), then it is possible to calculate the grand potential by applying the thermodynamic integration scheme. The grand potential is shown to be multivalued for low (subcritical) temperature, and continuous for high (supercritical) temperature. A coexistence point is found within the hysteresis loop, actually close to the vertical desorption line. Below the equilibrium chemical potential, the gaslike branch is stable whereas the liquidlike branch is metastable. The situation is reversed above the coexistence point.

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Domain theory for capillary condensation hysteresis

Abstract: International audienc

Cited by 78 publications

References 60 publications

Phase equilibria and interfacial tension of fluids confined in narrow pores

Phase equilibria and interfacial tension of fluids confined in narrow pores

Quantifying the Complex Pore Architecture of Hierarchical Faujasite Zeolites and the Impact on Diffusion

Water adsorption in disordered mesoporous silica (Vycor) at 300K and 650K: A Grand Canonical Monte Carlo simulation study of hysteresis

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