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Register a new userCapillary condensation in cylindrical nanopores
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Using grand canonical Monte Carlo simulations, we have explored the phenomenon of capillary condensation (CC) of Ar at the triple temperature inside infinitely long, cylindrical pores. Pores of radius R= 1 nm, 1.7 nm and 2.5 nm have been investigated, using a gas-surface interaction potential parameterized by the well-depth D of the gas on a planar surface made of the same material as that comprising the porous host. For strongly attractive situations, i.e., large D, one or more (depending on R) Ar layers adsorb successively before liquid fills the pore. For very small values of D, in contrast, negligible adsorption occurs at any pressure P below saturated vapor pressure P0; above saturation, there eventually occurs a threshold value of P at which the coverage jumps from empty to full, nearly discontinuously. Hysteresis is found to occur in the simulation data whenever abrupt CC occurs, i.e. for R>= 1.7 nm, and for small D when R=1nm. Then, the pore-emptying branch of the adsorption isotherm exhibits larger N than the pore-filling branch, as is known from many experiments and simulation studies. The relation between CC and wetting on planar surfaces is discussed in terms of a threshold value of D, which is about one-half of the value found for the wetting threshold on a planar surface. This finding is consistent with a simple thermodynamic model of the wetting transition developed previously.
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We show that condensation in a capped capillary slit is a continuous interfacial critical phenomenon, related intimately to several other surface phase transitions. In three dimensions (3d), the adsorption and desorption branches correspond to the unbinding of the meniscus from the cap and opening, respectively and are equivalent to 2d-like complete-wetting transitions. For dispersion forces, the singularities on the two branches are distinct, owing to the different interplay of geometry and intermolecular forces. In 2d we establish precise connection, or covariance, with 2d critical-wetting and wedge-filling transitions, i.e. we establish that certain interfacial properties in very different geometries are identical. Our predictions of universal scaling and covariance in finite capillaries are supported by extensive Ising model simulation studies in 2d and 3d.
Capillary condensation of water is ubiquitous in nature and technology. It routinely occurs in granular and porous media, can strongly alter such properties as adhesion, lubrication, friction and corrosion, and is important in many processes employed by microelectronics, pharmaceutical, food and other industries. The century-old Kelvin equation is commonly used to describe condensation phenomena and shown to hold well for liquid menisci with diameters as small as several nm. For even smaller capillaries that are involved in condensation under ambient humidity and, hence, of particular practical interest, the Kelvin equation is expected to break down, because the required confinement becomes comparable to the size of water molecules. Here we take advantage of van der Waals assembly of two-dimensional crystals to create atomic-scale capillaries and study condensation inside. Our smallest capillaries are less than 4 angstroms in height and can accommodate just a monolayer of water. Surprisingly, even at this scale, the macroscopic Kelvin equation using the characteristics of bulk water is found to describe accurately the condensation transition in strongly hydrophilic (mica) capillaries and remains qualitatively valid for weakly hydrophilic (graphene) ones. We show that this agreement is somewhat fortuitous and can be attributed to elastic deformation of capillary walls, which suppresses giant oscillatory behavior expected due to commensurability between atomic-scale confinement and water molecules. Our work provides a much-needed basis for understanding of capillary effects at the smallest possible scale important in many realistic situations.
Nanopores of nanometer-size holes are very promising devices for many applications: DNA sequencing, sensory, biosensoring and molecular detectors, catalysis and water desalination. These applications require accurate control over nanopores size. We report computer simulation studies of regrowth and healing of graphene nanopores of different sizes ranging from 30 to 5 {AA}. We study mechanism, speed of nanopores regrowth and structure of healed areas in the wide range of temperatures. We report existence of at least two distinct healing mechanisms, one so called edge attachment where carbons are attached to the edges of graphene sheet and another mechanism that involves atom insertion directly into a sheet of graphene even in the absence of the edges. These findings point a significantly more complicated pathways for graphene annealing. They also provide an important enabling step in development of graphene based devices for numerous nanotechnology applications.
The excess adsorption $Gamma $ in two-dimensional Ising strips $(infty times L)$ subject to identical boundary fields, at both one-dimensional surfaces decaying in the orthogonal direction $j$ as $-h_1j^{-p}$, is studied for various values of $p$ and along various thermodynamic paths below the critical point by means of the density-matrix renormalization-group method. The crossover behavior between the complete wetting and critical adsorption regimes, occurring in semi-infinite systems, are strongly influenced by confinement effects. Along isotherms $T=const$ the asymptotic power law dependences on the external bulk field, which characterize these two regimes, are undercut by capillary condensation. Along the pseudo first-order phase coexistence line of the strips, which varies with temperature, we find a broad crossover regime where both the thickness of the wetting film and $Gamma$ increase as function of the reduced temperature $tau$ but do not follow any power law. Above the wetting temperature the order parameter profiles are not slab-like but exhibit wide interfacial variations and pronounced tails. Inter alia, our explicit calculations demonstrate that, contrary to opposite claims by Kroll and Lipowsky [Phys. Rev. B {bf 28}, 5273 (1983)], for $p=2$ critical wetting transitions do exist and we determine the corresponding wetting phase diagram in the $(h_1,T)$ plane.
Understanding how colloidal suspensions behave in confined environments has a striking relevance in practical applications. Despite the fact that the behaviour of colloids in the bulk is key to identify the main elements affecting their equilibrium and dynamics, it is only by studying their response under confinement that one can ponder the use of colloids in formulation technology. In particular, confining fluids of anisotropic particles in nanopores provides the opportunity to control their phase behaviour and stabilise a spectrum of morphologies that cannot form in the bulk. By properly selecting pore geometry, particle architecture and system packing, it is possible to tune thermodynamic, structural and dynamical properties for ad hoc applications. In the present contribution, we report Grand Canonical and Dynamic Monte Carlo simulations of suspensions of colloidal cubes and cuboids constrained into cylindrical nanopores of different size. We first study their phase behaviour, calculate the chemical potential vs density equation of state and characterise the effect of the pore walls on particle anchoring and layering. In particular, at large enough concentrations, we observe the formation of concentric nematic-like coronas of oblate or prolate particles surrounding an isotropic core, whose features resemble those typically detected in the bulk. We then analyse the main characteristics of their dynamics and discover that these are dramatically determined by the ability of particles to diffuse in the longitudinal and radial direction of the nanopore.
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