Orientational order in dense suspensions of elliptical particles in the non-Stokesian regime.

Suspensions of neutrally buoyant elliptic particles are modeled in 2D using fully resolved simulations that provide two-way interaction between the particle and the fluid medium. Forces due to particle collisions are represented by a diffuse interface approach that allows the investigation of dense suspensions (up to 47% packing fraction). We focus on the role inertial forces play at low and high particle Reynolds numbers termed low Reynolds number and inertial regimes, respectively. The suspensions are characterized by the orientation distribution function (ODF) that reflects shear induced rotation of the particles at low Reynolds numbers, and nearly stationary (swaying) particles at high Reynolds numbers. In both cases, orientational ordering differs qualitatively from the behavior observed in the Stokesian-regime. The ODF becomes flatter with increasing packing fraction, as opposed to the sharpening previous work predicted in the Stokesian regime. The ODF at low particle concentrations differs significantly for the low Reynolds number and inertial regimes, whereas with increasing packing fraction convergence is observed. For dense suspensions, the particle-particle interactions dominate the particle motion.

Hydrodynamic theory of freezing: Nucleation and polycrystalline growth.

Structural aspects of crystal nucleation in undercooled liquids are explored using a nonlinear hydrodynamic theory of crystallization proposed recently [G. I. Tóth et al., J. Phys.: Condens. Matter 26, 055001 (2014)JCOMEL0953-898410.1088/0953-8984/26/5/055001], which is based on combining fluctuating hydrodynamics with the phase-field crystal theory. We show that in this hydrodynamic approach not only homogeneous and heterogeneous nucleation processes are accessible, but also growth front nucleation, which leads to the formation of new (differently oriented) grains at the solid-liquid front in highly undercooled systems. Formation of dislocations at the solid-liquid interface and interference of density waves ahead of the crystallization front are responsible for the appearance of the new orientations at the growth front that lead to spherulite-like nanostructures.

Heterogeneous nucleation of/on nanoparticles: a density functional study using the phase-field crystal model.

Crystallization of supersaturated liquids usually starts by heterogeneous nucleation. Mounting evidence shows that even homogeneous nucleation in simple liquids takes place in two steps; first a dense amorphous precursor forms, and the crystalline phase appears via heterogeneous nucleation in/on the precursor cluster. Herein, we review recent results by a simple dynamical density functional theory, the phase-field crystal model, for (precursor-mediated) homogeneous and heterogeneous nucleation of nanocrystals. It will be shown that the mismatch between the lattice constants of the nucleating crystal and the substrate plays a decisive role in determining the contact angle and nucleation barrier, which were found to be non-monotonic functions of the lattice mismatch. Time dependent studies are essential as investigations based on equilibrium properties often cannot identify the preferred nucleation pathways. Modeling of these phenomena is essential for designing materials on the basis of controlled nucleation and/or nano-patterning.