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Register a new userPhase separation of an asymmetric binary fluid mixture confined in a nanoscopic slit pore: Molecular-dynamics simulations
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As a generic model system of an asymmetric binary fluid mixture, hexadecane dissolved in carbon dioxide is considered, using a coarse-grained bead-spring model for the short polymer, and a simple spherical particle with Lennard-Jones interactions for the carbon dioxide molecules. In previous work, it has been shown that this model reproduces the real phase diagram reasonable well, and also the initial stages of spinodal decomposition in the bulk following a sudden expansion of the system could be studied. Using the parallelized simulation package ESPResSo on a multiprocessor supercomputer, phase separation of thin fluid films confined between parallel walls that are repulsive for both types of molecules are simulated in a rather large system (1356 x 1356 x 67.8 A^3, corresponding to about 3.2 million atoms). Following the sudden system expansion, a complicated interplay between phase separation in the directions perpendicular and parallel to the walls is found: in the early stages the hexadecane molecules accumulate mostly in the center of the slit pore, but as the coarsening of the structure in the parallel direction proceeds, the inhomogeneity in the perpendicular direction gets much reduced. Studying then the structure factors and correlation functions at fixed distances from the wall, the densities are essentially not conserved at these distances, and hence the behavior differs strongly from spinodal decomposition in the bulk. Some of the characteristic lengths show a nonmonotonic variation with time, and simple coarsening described by power-law growth is only observed if the domain sizes are much larger than the film thickness.
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We report on the results of a molecular dynamics simulation study of binodal glassy systems, formed in the process of isochoric rapid quenching from a high-temperature fluid phase. The transition to vitreous state occurs due to concurrent spinodal decomposition and solidification of the matter. The study is focused on topographies of the porous solid structures and their dependence on temperature and average density. To quantify the pore-size distributions, we put forth a scaling relation that provides a robust data collapse in systems with high porosity. We also find that the local density of glassy phases is broadly distributed, and, with increasing average glass density, a distinct peak in the local density distribution is displaced toward higher values.
Starting from a generic model of a pore/bulk mixture equilibrium, we propose a novel method for modulating the composition of the confined fluid without having to modify the bulk state. To achieve this, two basic mechanisms - sensitivity of the pore filling to the bulk thermodynamic state and electric field effect - are combined. We show by Monte Carlo simulation that the composition can be controlled both in a continuous and in a jumpwise way. Near the bulk demixing instability, we demonstrate a field induced population inversion in the pore. The conditions for the realization of this method should be best met with colloids, but being based on robust and generic mechanisms, it should also be applicable to some molecular fluids.
We use molecular dynamics (MD) to simulate an unstable homogeneous mixture of binary fluids (AB), confined in a slit pore of width $D$. The pore walls are assumed to be flat and structureless, and attract one component of the mixture (A) with the same strength. The pair-wise interactions between the particles is modeled by the Lennard-Jones potential, with symmetric parameters that lead to a miscibility gap in the bulk. In the thin-film geometry, an interesting interplay occurs between surface enrichment and phase separation. We study the evolution of a mixture with equal amounts of A and B, which is rendered unstable by a temperature quench. We find that A-rich surface enrichment layers form quickly during the early stages of the evolution, causing a depletion of A in the inner regions of the film. These surface-directed concentration profiles propagate from the walls towards the center of the film, resulting in a transient layered structure. This layered state breaks up into a columnar state, which is characterized by the lateral coarsening of cylindrical domains. The qualitative features of this process resemble results from previous studies of diffusive Ginzburg-Landau-type models [S.~K. Das, S. Puri, J. Horbach, and K. Binder, Phys. Rev. E {bf 72}, 061603 (2005)], but quantitative aspects differ markedly. The relation to spinodal decomposition in a strictly 2-$d$ geometry is also discussed.
The Navier--Stokes transport coefficients for a model of a confined quasi-two-dimensional granular binary mixture of inelastic hard spheres are determined from the Boltzmann kinetic equation. A normal or hydrodynamic solution to the Boltzmann equation is obtained via the Chapman--Enskog method for states near the local version of the homogeneous time-dependent state. The mass, momentum, and heat fluxes are determined to first order in the spatial gradients of the hydrodynamic fields, and the associated transport coefficients are identified. As expected, they are given in terms of the solutions of a set of coupled linear integral equations. In addition, in contrast to previous results obtained for low-density granular mixtures, there are also nonzero contributions to the first-order approximations to the partial temperatures $T_i^{(1)}$ and the cooling rate $zeta^{(1)}$. Explicit forms for the diffusion transport coefficients, the shear viscosity coefficient, and the quantities $T_i^{(1)}$ and $zeta^{(1)}$ are obtained by assuming the steady-state conditions and by considering the leading terms in a Sonine polynomial expansion. The above transport coefficients are given in terms of the coefficients of restitution, concentration, and the masses and diameters of the components of the mixture. The results apply in principle for arbitrary degree of inelasticity and are not limited to specific values of concentration, mass and/or size ratios. As a simple application of these results, the violation of the Onsager reciprocal relations for a confined granular mixture is quantified in terms of the parameter space of the problem.
We report that binary dispersions of like-charged colloidal particles with large charge asymmetry but similar size exhibit phase separation into crystal and fluid phases under very low salt conditions. This is unexpected because the effective colloid-colloid pair interactions are accurately described by a Yukawa model which is stable to demixing. We show that colloid-ion interactions provide an energetic driving force for phase separation, which is initiated by crystallization of one species.
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