Orientational correlations and the effect of spatial gradients in the equilibrium steady state of hard rods in 2D : A study using deposition-evaporation kinetics

Deposition and evaporation of infinitely thin hard rods (needles) is studied in two dimensions using Monte Carlo simulations. The ratio of deposition to evaporation rates controls the equilibrium density of rods, and increasing it leads to an entropy-driven transition to a nematic phase in which both static and dynamical orientational correlation functions decay as power laws, with exponents varying continuously with deposition-evaporation rate ratio. Our results for the onset of the power-law phase agree with those for a conserved number of rods. At a coarse-grained level, the dynamics of the non-conserved angle field is described by the Edwards-Wilkinson equation. Predicted relations between the exponents of the quadrupolar and octupolar correlation functions are borne out by our numerical results. We explore the effects of spatial inhomogeneity in the deposition-evaporation ratio by simulations, entropy-based arguments and a study of the new terms introduced in the free energy. The primary effect is that needles tend to align along the local spatial gradient of the ratio. A uniform gradient thus induces a uniformly aligned state, as does a gradient which varies randomly in magnitude and sign, but acts only in one direction. Random variations of deposition-evaporation rates in both directions induce frustration, resulting in a state with glassy characteristics.Comment: modified version, Accepted for publication in Physical Review

Kinetics of Phase Separation in Thin Films: Simulations for the Diffusive Case

We study the diffusion-driven kinetics of phase separation of a symmetric binary mixture (AB), confined in a thin-film geometry between two parallel walls. We consider cases where (a) both walls preferentially attract the same component (A), and (b) one wall attracts A and the other wall attracts B (with the same strength). We focus on the interplay of phase separation and wetting at the walls, which is referred to as {\it surface-directed spinodal decomposition} (SDSD). The formation of SDSD waves at the two surfaces, with wave-vectors oriented perpendicular to them, often results in a metastable layered state (also referred to as ``stratified morphology''). This state is reminiscent of the situation where the thin film is still in the one-phase region but the surfaces are completely wet, and hence coated with thick wetting layers. This metastable state decays by spinodal fluctuations and crosses over to an asymptotic growth regime characterized by the lateral coarsening of pancake-like domains. These pancakes may or may not be coated by precursors of wetting layers. We use Langevin simulations to study this crossover and the growth kinetics in the asymptotic coarsening regime.Comment: 39 pages, 19 figures, submitted to Phys.Rev.

Domain Growth in Ising Systems with Quenched Disorder

We present results from extensive Monte Carlo (MC) simulations of domain growth in ferromagnets and binary mixtures with quenched disorder. These are modeled by the "random-bond Ising model" and the "dilute Ising model" with either nonconserved (Glauber) spin-flip kinetics or conserved (Kawasaki) spin-exchange kinetics. In all cases, our MC results are consistent with power-law growth with an exponent $\theta (T,\epsilon)$ which depends on the quench temperature $T$ and the disorder amplitude $\epsilon$. Such exponents arise naturally when the coarsening domains are trapped by energy barriers which grow logarithmically with the domain size. Our MC results show excellent agreement with the predicted dependence of $\theta (T,\epsilon)$.Comment: 11 pages, 15 figure

Soliton Staircases and Standing Strain Waves in Confined Colloidal Crystals

We show by computer simulation of a two-dimensional crystal confined by corrugated walls that confinement can be used to impose a controllable mesoscopic superstructure of predominantly mechanical elastic character. Due to an interplay of the particle density of the system and the width D of the confining channel, "soliton staircases" can be created along both parallel confining boundaries, that give rise to standing strain waves in the entire crystal. The periodicity of these waves is of the same order as D. This mechanism should be useful for structure formation in the self-assembly of various nanoscopic materials.Comment: 22 pages, 5 figure

Chain length dependence of the polymer-solvent critical point parameters

We report grand canonical Monte Carlo simulations of the critical point properties of homopolymers within the Bond Fluctuation model. By employing Configurational Bias Monte Carlo methods, chain lengths of up to N=60 monomers could be studied. For each chain length investigated, the critical point parameters were determined by matching the ordering operator distribution function to its universal fixed-point Ising form. Histogram reweighting methods were employed to increase the efficiency of this procedure. The results indicate that the scaling of the critical temperature with chain length is relatively well described by Flory theory, i.e. \Theta-T_c\sim N^{-0.5}. The critical volume fraction, on the other hand, was found to scale like \phi_c\sim N^{-0.37}, in clear disagreement with the Flory theory prediction \phi_c\sim N^{-0.5}, but in good agreement with experiment. Measurements of the chain length dependence of the end-to-end distance indicate that the chains are not collapsed at the critical point.Comment: 13 Pages Revtex, 9 epsf embedded figs. gzipped tar file. To appear in J. Chem. Phy

Langevin Dynamics simulations of a 2-dimensional colloidal crystal under confinement and shear

Langevin Dynamics simulations are used to study the effect of shear on a two-dimensional colloidal crystal confined by structured parallel walls. When walls are sheared very slowly, only two or three crystalline layers next to the walls move along with them, while the inner layers of the crystal are only slightly tilted. At higher shear velocities, this inner part of the crystal breaks into several pieces with different orientations. The velocity profile across the slit is reminiscent of shear-banding in flowing soft materials, where liquid and solid regions coexist; the difference, however, is that in the latter case the solid regions are glassy while here they are crystalline. At even higher shear velocities, the effect of the shearing becomes smaller again. Also the effective temperature near the walls (deduced from the velocity distributions of the particles) decreases again when the wall velocity gets very large. When the walls are placed closer together, thereby introducing a misfit, a structure containing a soliton staircase arises in simulations without shear. Introducing shear increases the disorder in these systems until no solitons are visible any more. Instead, similar structures like in the case without misfit result. At high shear rates, configurations where the incommensurability of the crystalline structure is compensated by the creation of holes become relevant

Kinetics of Phase Separation in Fluids: A Molecular Dynamics Study

We present results from extensive 3-d molecular dynamics (MD) simulations of phase separation kinetics in fluids. A coarse-graining procedure is used to obtain state-of-the-art MD results. We observe an extended period of temporally linear growth in the viscous hydrodynamic regime. The morphological similarity of coarsening in fluids and solids is also quantified. The velocity field is characterized by the presence of monopole-like defects, which yield a generalized Porod tail in the corresponding structure factor.Comment: 4 pages, 4 figure