Dynamic mean field theory of condensation and evaporation in model pore networks with variations in pore size

Edison, John R.; Monson, P. A.

doi:10.1016/j.micromeso.2011.12.029

Cited by 29 publications

(26 citation statements)

References 34 publications

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“…[24][25][26][30][31][32][33][34] The theory provides a mean field approximation to the master equation for the dynamics of a lattice gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 …”

Section: Model and Theorymentioning

confidence: 99%

“…Several applications of the theory have been published in recent years. [25][26][27][28][29] In a recent paper we applied DMFT to the case of the filling of closed end pores and were able to identify two dynamic regimes depending on the pore length. 30 In this paper we build on that work by applying DMFT to the study of some of the pore geometries found in the TEM studies of Psi, specifically ink bottle structures and side stream pores, as well as to long chains of such pore geometries.…”

Section: Introductionmentioning

confidence: 99%

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Modeling the Influence of Side Stream and Ink Bottle Structures on Adsorption/Desorption Dynamics of Fluids in Long Pores

2014

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We apply dynamic mean field theory to study relaxation dynamics for lattice models of fluids confined in linear pores with side streams and with ink bottle structures. Our results show several mechanisms for how the pore structure affects the dynamics, and these are amplified in longer pores. An important conclusion of this work is that features such as side streams and ink bottle segments can substantially slow the equilibration of fluids confined in long pore systems where the pore lengths can be more than 100 micrometers, such as in porous silicon. This may make it difficult to properly equilibrate these systems for states close to those where the pores should be completely filled with liquids. The presence of trapped bubbles in the system may change the desorption characteristics of the system and the shape of the hysteresis loops.

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Section: Model and Theorymentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Modeling the Influence of Side Stream and Ink Bottle Structures on Adsorption/Desorption Dynamics of Fluids in Long Pores

2014

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“…17,18 Theoretical research has examined the dynamics of pore filling, capillary condensation, cavitation, and pore-network effects using dynamic lattice fluid models. 19–22 Despite the insights provided by some of these studies, reliable means for predicting and even estimating confined-fluid dynamics remain lacking. While most studies focus separately on thermodynamic and dynamic aspects of fluid behavior in confinement, the connection between the thermodynamics of confined fluids and the corresponding dynamic properties remains a comparatively open topic of investigation.…”

Section: Introductionmentioning

confidence: 99%

Connection Between Thermodynamics and Dynamics of Simple Fluids in Pores: Impact of Fluid–Fluid Interaction Range and Fluid–Solid Interaction Strength

et al. 2017

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Using molecular simulations, we investigate how the range of fluid-fluid (adsorbate-adsorbate) interactions and the strength of fluid-solid (adsorbate-adsorbent) interactions impact the strong connection between distinct adsorptive regimes and distinct self-diffusivity regimes reported in [Krekelberg, W. P.; Siderius, D. W.; Shen, V. K.; Truskett, T. M.; Errington, J. R. Langmuir 2013, 29, 14527–14535]. Although increasing the fluid-fluid interaction range changes both the thermodynamics and the dynamic properties of adsorbed fluids, the previously reported connection between adsorptive filling regimes and self-diffusivity regimes remains. Increasing the fluid-fluid interaction range leads to enhanced layering and decreased self-diffusivity in the multilayer-formation regime but has little effect on the properties within film-formation and pore-filling regimes. We also find that weakly attractive adsorbents, which do not display distinct multilayer formation, are hard-sphere-like at super- and subcritical temperatures. In this case, the self-diffusivity of the confined and bulk fluid has a nearly identical scaling-relationship with effective density.

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“…14–16 Other studies investigated Fickian transport diffusivity 17,18 and explored nonequilibrium adsorption hysteresis related to intrapore diffusion. 19,20 Theoretical studies examined the dynamics of pore filling, capillary condensation, cavitation, and pore-network effects using dynamic lattice fluid models, 21–24 as well as developed models for Fickian- and self-diffusivity. 25,26 Considerable recent effort has been placed on modeling the position-dependent self-diffusion in the strongly inhomogeneous direction normal to the pore boundaries.…”

Section: Introductionmentioning

confidence: 99%

Position-Dependent Dynamics Explain Pore-Averaged Diffusion in Strongly Attractive Adsorptive Systems

et al. 2017

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Using molecular simulations, we investigate the relationship between pore-averaged and position-dependent self-diffusivity of a fluid adsorbed in a strongly attractive pore as a function of loading. Previous work [Krekelberg et al., Langmuir 2013, 29, 14527] established that pore averaged self-diffusivity in the multilayer adsorption regime, where the fluid exhibits a dense “film” at the pore surface and a lower density “interior pore” region, is nearly constant as a function of loading. Here we show that this puzzling behavior can be understood in terms of how loading affects the fraction of particles that reside in the film and interior pore regions as well as their distinct dynamics. Specifically, the insensitivity of pore-averaged diffusivity to loading arises due to an approximate cancellation of two factors: an increase in the fraction of particles in the higher diffusivity interior pore region with loading and a corresponding decrease of the particle diffusivity in that region. We also find that the position-dependent self-diffusivities scale with the position-dependent density. We present a model for predicting the pore-average self-diffusivity based on the position dependent self-diffusivity, which captures the unusual characteristics of pore-averaged self-diffusivity in strongly attractive pores over several orders of magnitude.

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Dynamic mean field theory of condensation and evaporation in model pore networks with variations in pore size

Cited by 29 publications

References 34 publications

Modeling the Influence of Side Stream and Ink Bottle Structures on Adsorption/Desorption Dynamics of Fluids in Long Pores

Modeling the Influence of Side Stream and Ink Bottle Structures on Adsorption/Desorption Dynamics of Fluids in Long Pores

Connection Between Thermodynamics and Dynamics of Simple Fluids in Pores: Impact of Fluid–Fluid Interaction Range and Fluid–Solid Interaction Strength

Position-Dependent Dynamics Explain Pore-Averaged Diffusion in Strongly Attractive Adsorptive Systems

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