Capillary Condensation in Disordered Porous Materials: Hysteresis versus Equilibrium Behavior

Kierlik, Édouard; Monson, P. A.; Rosinberg, M. L.; Sarkisov, Lev; Tarjus, Gilles

doi:10.1103/physrevlett.87.055701

Cited by 273 publications

(328 citation statements)

References 21 publications

(19 reference statements)

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“…[1][2][3][4][5][6][7][8][9][10][11][12][13][14] This is because the simplicity of the models makes them computationally efficient for studying the thermodynamics of inhomogeneous systems, whether through Monte Carlo simulations or theories. Applications range from the study of wetting transitions 2,6 to the effect of confinement on phase transitions for simple 5,7,8 and complex pore structures.…”

Section: Introductionmentioning

confidence: 99%

“…Applications range from the study of wetting transitions 2,6 to the effect of confinement on phase transitions for simple 5,7,8 and complex pore structures. [13][14][15] Confined lattice gas models studied in mean field theory ͑MFT͒ have been especially effective in elucidating the nature of adsorption/desorption hysteresis for fluids confined in porous materials with complex interconnected void spaces, such as porous glasses. [13][14][15] It has also been possible to study the dynamical behavior for such models through the use of dynamic Monte Carlo simulations with Kawasaki dynamics, which models dynamics generated by nearest neighbor hopping processes.…”

Section: Introductionmentioning

confidence: 99%

“…[13][14][15] Confined lattice gas models studied in mean field theory ͑MFT͒ have been especially effective in elucidating the nature of adsorption/desorption hysteresis for fluids confined in porous materials with complex interconnected void spaces, such as porous glasses. [13][14][15] It has also been possible to study the dynamical behavior for such models through the use of dynamic Monte Carlo simulations with Kawasaki dynamics, which models dynamics generated by nearest neighbor hopping processes. Examples include phase separation dynamics for confined liquid mixtures, 10,11 the kinetics of nonwetting liquids in pores, 16,17 and the relaxation dynamics during gas adsorption in porous glasses.…”

Section: Introductionmentioning

confidence: 99%

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Mean field kinetic theory for a lattice gas model of fluids confined in porous materials

Monson

2008

The Journal of Chemical Physics

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We consider the mean field kinetic equations describing the relaxation dynamics of a lattice model of a fluid confined in a porous material. The dynamical theory embodied in these equations can be viewed as a mean field approximation to a Kawasaki dynamics Monte Carlo simulation of the system, as a theory of diffusion, or as a dynamical density functional theory. The solutions of the kinetic equations for long times coincide with the solutions of the static mean field equations for the inhomogeneous lattice gas. The approach is applied to a lattice gas model of a fluid confined in a finite length slit pore open at both ends and is in contact with the bulk fluid at a temperature where capillary condensation and hysteresis occur. The states emerging dynamically during irreversible changes in the chemical potential are compared with those obtained from the static mean field equations for states associated with a quasistatic progression up and down the adsorption/desorption isotherm. In the capillary transition region, the dynamics involves the appearance of undulates ͑adsorption͒ and liquid bridges ͑adsorption and desorption͒ which are unstable in the static mean field theory in the grand ensemble for the open pore but which are stable in the static mean field theory in the canonical ensemble for an infinite pore.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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Mean field kinetic theory for a lattice gas model of fluids confined in porous materials

Monson

2008

The Journal of Chemical Physics

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“…29 On the other hand, recent works on disordered and interconnected pores and narrow cylindrical pores have shown that capillary condensation cannot be considered as the first order transition, 30 which led to some debate. 16,17,23,31 The critical temperature estimation is an integral part in the calculation and understanding of phase equilibria, yet little work has been reported on the effect of fluid-fluid interaction range on phase equilibria and critical properties under confinement. In this sense, composite effects of variable pore size with variable interaction range are somewhat missed from the far-reaching comprehension on the vaporliquid critical temperature under confinement.…”

Section: Introductionmentioning

confidence: 99%

Vapor-liquid critical and interfacial properties of square-well fluids in slit pores

Jana

Singh

Kwak

2009

The Journal of Chemical Physics

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Computer simulation studies of a square-well fluid in a slit pore. Spreading pressure and vapor-liquid phase equilibria using the virtual-parameter-variation method J. Chem. Phys. 112, 5168 (2000) Vapor-liquid phase equilibria of square-well ͑SW͒ fluids of variable interaction range: = 1.25, 1.75, 2.0, and 3.0 in hard slit pores are studied by means of grand-canonical transition-matrix Monte Carlo ͑GC-TMMC͒ simulation. Critical density under confinement shows an oscillatory behavior as slit width, H, reduced from 12 to 1 . Two linear regimes are found for the shift in the critical temperature with the inverse in the slit width. The first regime is seen for H Ͼ 2.0 with linear increase in the slope of shift in the critical temperature against inverse slit width with increasing interaction range. Subsequent decrease in H has little consequence on the critical temperature and it remains almost constant. Vapor-liquid surface tensions of SW fluids of variable well extent in a planar slit pore of variable slit width are also reported. GC-TMMC results are compared with that from slab based canonical Monte Carlo and molecular dynamics techniques and found to be in good agreement. Although, vapor-liquid surface tension under confinement is found to be lower than the bulk surface tension, the behavior of surface tension as a function of temperature is invariant with the variable pore size. Interfacial width, , calculated using a hyperbolic function increases with decreasing slit width at a given temperature, which is contrary to what is being observed recently for cylindrical pores. Inverse scaled interfacial width ͑ / H͒, however, linearly increases with increase in the scaled temperature ͑T c,bulk − T͒ / T c,bulk .

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“…the history, the total amount of guest molecules may have quite different values that appear to remain invariable over very large time spans [16]. Most interestingly, this situation has been found to occur irrespective of the fact that the rate of molecular diffusion was large enough to ensure sorbate equilibration over much shorter intervals of time [12].…”

Section: Introductionmentioning

confidence: 99%

Normal and anomalous diffusion of non-interacting particles in linear nanopores

Zschiegner

Russ

Valiullin

et al. 2008

Eur. Phys. J. Spec. Top.

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Abstract. The diffusion of gas molecules in pores is determined by the collisions between the molecules as well as by the collisions of the molecules with the pore walls. In many applications the so-called Knudsen regime is of particular interest. In this regime the collisions of the molecules with the pore walls play the crucial role, while the inter-molecular collisions can be neglected. Here we study the influence of surface roughness on the coefficients of self (or tracer) diffusion and transport diffusion. Considering the first four iterations of a generalised fractal Koch surface, we construct pore models of different roughness. For these model pores we have performed detailed simulations of both diffusion coefficients using a cube-based algorithm. The molecular trajectories can be mapped onto Lévy walks to determine the diffusion properties. In linear two-dimensional (2d) channels we observe anomalous diffusion, which can also be induced in smooth and rough three-dimensional (3d) pores by anomalous reflection laws. Normal diffusion is found in convoluted 2d pores and in all 3d pores when a diffuse reflection law is applied.

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Capillary Condensation in Disordered Porous Materials: Hysteresis versus Equilibrium Behavior

Cited by 273 publications

References 21 publications

Mean field kinetic theory for a lattice gas model of fluids confined in porous materials

Mean field kinetic theory for a lattice gas model of fluids confined in porous materials

Vapor-liquid critical and interfacial properties of square-well fluids in slit pores

Normal and anomalous diffusion of non-interacting particles in linear nanopores

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