Pore-size entropy of random hard-sphere packings

Baranau, Vasili; Hlushkou, Dzmitry; Khirevich, Siarhei; Tallarek, Ulrich

doi:10.1039/c3sm27374a

Cited by 46 publications

(56 citation statements)

References 86 publications

(192 reference statements)

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“…In addition, it is clear that higher porosity leads to broader PSD while a low porosity produces a narrow peak. Similar results have been reported for packed monodisperse spheres by using theoretical models and experiments [49,50]. Tortuosity is one of the important structural characteristics because it directly affects diffusion.…”

Section: Characterization Of Porous Media: Psd and Tortuositysupporting

confidence: 76%

Simulation of liquid–liquid interfaces in porous media

García

Boulet

Denoyel

et al. 2016

Colloids and Surfaces A: Physicochemical and Engineering Aspect

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Graphical abstractHighlights  Incidence of porous membrane structure on the interface extent between two liquids has been studied  The numerical model was generated by using the Lubachevsky-Stilliger algorithm. The simulated annealing method was applied to minimize the energy of the liquid-liquid interface  A systematic study of the effect of the contact angle on the liquid-liquid interface has been performed. The contact angle and porosity are the most important properties controlling the extent of liquid-liquid interfaces. AbstractThe properties of the interface of two immiscible fluids play an important role in several processes such as membrane supported liquid extraction, enhance oil recovery, aquifer remediation, etc. In this paper the spatial distribution of two immiscible liquids in non-dispersive contact via a porous media is studied by using numerical simulations. The simulations are carried at pore-scale by minimizing the total interfacial energy using the simulated annealing method. This technique allows us to compute the spatial distribution of fluids in the pores without assuming the geometry of the solid or the interface. The studied solids are made of randomly packed spheres either monodispersed or bi-dispersed. The effect of pore size distribution, tortuosity, porosity and contact angle on the liquid-liquid interface extent and geometry is analyzed. The simulations demonstrate that liquid-liquid interface follows a simple linear correlation with the contact angle. At low contact angle the wetting phase extents into the non-wetting phase forming pendular liquid bridges.The continuity of the phases is evaluated. The liquid-liquid interface is mostly continuous for all the contact angles.

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Section: Characterization Of Porous Media: Psd and Tortuositysupporting

confidence: 76%

Simulation of liquid–liquid interfaces in porous media

García

Boulet

Denoyel

et al. 2016

Colloids and Surfaces A: Physicochemical and Engineering Aspect

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“…The random close-packed assembly is generated with forcebiased algorithms developed elsewhere. 44 The packing ratio generated is 64%, close to the theoretical limit of maximum packing 45 (see Supporting Information for detailed packing statistics). Results for the 2D honeycomb, square and hexagonal lattices are also shown for comparison.…”

Section: ■ Introductionmentioning

confidence: 77%

Effects of Disorder on Electronic Properties of Nanocrystal Assemblies

Yang

Wise

2015

J. Phys. Chem. C

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Structural disorder is one of the major obstacles for band-like transport in semiconductor nanocrystal (NC) solids. However, systematic study of the effect of structural disorder on electronic properties is lacking. Here, we use a tightbinding model that explicitly incorporates energetic and positional disorders to evaluate quantitatively the effects of disorder on electron transport in semiconductor NC assemblies. The density of states and wave function delocalization are analyzed to identify the mobility edges, if they exist. We summarize the results in phase diagrams of the localization− delocalization transition for different superlattice structures. We find that the critical disorder at the transition point mainly depends on short-range order, not the long-range order of the superlattice. We also use an effective-mass model to calculate the coupling energy between adjacent nanocrystals. The calculation reveals that a red-shift of the excitonic peak in the optical absorption spectrum is not directly related to the magnitude of electronic coupling. For the specific case of PbSe nanocrystals coupled by ethanedithiol ligands, we conclude that the disorder is too large to allow delocalized states. Lastly, we analyze the effects of valley degeneracy and intervalley coupling, both within a NC and across adjacent NCs, using a phenomenological model. The impact of multiple valleys on charge transport depends on the exact nature of the coupling of distinct valleys, which is unknown. We estimate the magnitude of the coupling and conclude that the presence of multiple valleys has a minor impact on the wave function delocalization. Overall, we expect that band-like transport should be attainable with suitable ligands and proper surface passivation.

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“…6, the particles are monodisperse and pack with the maximum volume fraction. At this packing state, the particles embed into the hole of the adjacent layers and contacted with all particles around them except particles at the boundary [41] . In the right part of Fig.…”

Section: Characterization Of Rheological Properties Of Silica Particlmentioning

confidence: 99%