arXiv subjects

Subir K. Das

Publications and source records attributed to Subir K. Das.

71 records · Page 4Linked to original sources

arXiv2011

Diffusive Domain Coarsening : Early Time Dynamics and Finite-Size Effects

We study diffusive dynamics of phase separation in a binary mixture, following critical quench, both in spatial dimensions $d=2$ and $d=3$. Particular focus in this work is to obtain information about effects of system size and correction to the growth law via appropriate application of finite-size scaling method to the results obtained from Kawasaki exchange Monte Carlo simulation of Ising model. Observations of only weak size effects and very small correction to scaling in the growth law are significant. The methods used in this work and information thus gathered will be of paramount importance in the study of kinetics of phase separation in fluids and other problems of growing length scale. We also provide detailed discussion on standard methods of understanding simulation results which may lead to inappropriate conclusions.

cond-mat.stat-mech↗

arXiv2010

Hydrodynamic Crossovers in Surface-Directed Spinodal Decomposition and Surface Enrichment

We present comprehensive molecular dynamics (MD) results for the kinetics of surface-directed spinodal decomposition (SDSD) and surface enrichment (SE) in binary mixtures at wetting surfaces. We study the surface morphology and the growth dynamics of the wetting and enrichment layers. The growth law for the thickness of these layers shows a crossover from a diffusive regime to a hydrodynamic regime. We provide phenomenological arguments to understand this crossover.

cond-mat.soft↗

arXiv2010

Kinetics of Surface Enrichment: A Molecular Dynamics Study

We use molecular dynamics (MD) to study the kinetics of surface enrichment (SE) in a stable homogeneous mixture (AB), placed in contact with a surface which preferentially attracts A. The SE profiles show a characteristic double-exponential behavior with two length scales: ξ_-, which rapidly saturates to its equilibrium value, and ξ_+, which diverges as a power-law with time (ξ_+ \sim t^θ). We find that hydrodynamic effects result in a crossover of the growth exponent from θ\simeq 0.5 to θ\simeq 1.0. There is also a corresponding crossover in the growth dynamics of the SE-layer thickness.

cond-mat.soft↗

arXiv2010

Transport Phenomena in Fluids: Finite-size scaling for critical behavior

Results for transport properties, in conjunction with phase behavior and thermodynamics, are presented at the criticality of a binary Lennard-Jones fluid from Monte Carlo and molecular dynamics simulations. Evidence for much stronger finite-size effects in dynamics compared to statics has been demonstrated. Results for bulk viscosity are the first in the literature that quantifies critical divergence via appropriate finite-size scaling analysis. Our results are in accordance with the predictions of mode-coupling and dynamic renormalization group theoretical calculations.

cond-mat.stat-mech↗

arXiv2010

Does Young's equation hold on the nanoscale? A Monte Carlo test for the binary Lennard-Jones fluid

When a phase-separated binary ($A+B$) mixture is exposed to a wall, that preferentially attracts one of the components, interfaces between A-rich and B-rich domains in general meet the wall making a contact angle $θ$. Young's equation describes this angle in terms of a balance between the $A-B$ interfacial tension $γ_{AB}$ and the surface tensions $γ_{wA}$, $γ_{wB}$ between, respectively, the $A$- and $B$-rich phases and the wall, $γ_{AB} \cos θ=γ_{wA}-γ_{wB}$. By Monte Carlo simulations of bridges, formed by one of the components in a binary Lennard-Jones liquid, connecting the two walls of a nanoscopic slit pore, $θ$ is estimated from the inclination of the interfaces, as a function of the wall-fluid interaction strength. The information on the surface tensions $γ_{wA}$, $γ_{wB}$ are obtained independently from a new thermodynamic integration method, while $γ_{AB}$ is found from the finite-size scaling analysis of the concentration distribution function. We show that Young's equation describes the contact angles of the actual nanoscale interfaces for this model rather accurately and location of the (first order) wetting transition is estimated.

cond-mat.stat-mech↗

arXiv2010

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.

cond-mat.stat-mech↗

arXiv2010

Domain Coarsening in 2-d Ising Model: Finite-Size Scaling for Conserved Dynamics

We quantify the effect of system size in the kinetics of domain growth in Ising model with 50:50 composition in two spatial dimensions. Our estimate of the exponent, $α=0.334\pm0.004$, for the power law growth of linear domain size, from Monte Carlo simulation using small systems of linear dimensions L=16, 32, 64, and 128, is in excellent agreement with the prediction of Lifshitz-Slyozov (LS) theory, $α=1/3$. We find that the LS exponent sets in very early and continues to be true until average size of domains reaches three quarters of equilibrium limit.

cond-mat.stat-mech↗

arXiv2008

Kinetics of Phase Separation in Thin Films: Lattice versus Continuum Models for Solid Binary Mixtures

A description of phase separation kinetics for solid binary (A,B) mixtures in thin film geometry based on the Kawasaki spin-exchange kinetic Ising model is presented in a discrete lattice molecular field formulation. It is shown that the model describes the interplay of wetting layer formation and lateral phase separation, which leads to a characteristic domain size $\ell(t)$ in the directions parallel to the confining walls that grows according to the Lifshitz-Slyozov $t^{1/3}$ law with time $t$ after the quench. Near the critical point of the model, the description is shown to be equivalent to the standard treatments based on Ginzburg-Landau models. Unlike the latter, the present treatment is reliable also at temperatures far below criticality, where the correlation length in the bulk is only of the order of a lattice spacing, and steep concentration variations may occur near the walls, invalidating the gradient square approximation. A further merit is that the relation to the interaction parameters in the bulk and at the walls is always transparent, and the correct free energy at low temperatures is consistent with the time evolution by construction.

cond-mat.stat-mech↗

arXiv2007

Self-diffusion and Interdiffusion in Al80Ni20 Melts: Simulation and Experiment

A combination of experimental techniques and molecular dynamics (MD) computer simulation is used to investigate the diffusion dynamics in Al80Ni20 melts. Experimentally, the self-diffusion coefficient of Ni is measured by the long-capillary (LC) method and by quasielastic neutron scattering. The LC method yields also the interdiffusion coefficient. Whereas the experiments were done in the normal liquid state, the simulations provided the determination of both self-diffusion and interdiffusion constants in the undercooled regime as well. The simulation results show good agreement with the experimental data. In the temperature range 3000 K >= T >= 715 K, the interdiffusion coefficient is larger than the self-diffusion constants. Furthermore the simulation shows that this difference becomes larger in the undercooled regime. This result can be refered to a relatively strong temperature dependence of the thermodynamic factor Φ, which describes the thermodynamic driving force for interdiffusion. The simulations also indicate that the Darken equation is a good approximation, even in the undercooled regime. This implies that dynamic cross correlations play a minor role for the temperature range under consideration.

cond-mat.dis-nn↗

arXiv2006

Critical Dynamics in a Binary Fluid: Simulations and Finite-size Scaling

We report comprehensive simulations of the critical dynamics of a symmetric binary Lennard-Jones mixture near its consolute point. The self-diffusion coefficient exhibits no detectable anomaly. The data for the shear viscosity and the mutual-diffusion coefficient are fully consistent with the asymptotic power laws and amplitudes predicted by renormalization-group and mode-coupling theories {\it provided} finite-size effects and the background contribution to the relevant Onsager coefficient are suitably accounted for. This resolves a controversy raised by recent molecular simulations.

cond-mat.stat-mech↗

arXiv2006

Static and Dynamic Critical Behavior of a Symmetrical Binary Fluid: A Computer Simulation

A symmetrical binary, A+B Lennard-Jones mixture is studied by a combination of semi-grandcanonical Monte Carlo (SGMC) and Molecular Dynamics (MD) methods near a liquid-liquid critical temperature $T_c$. Choosing equal chemical potentials for the two species, the SGMC switches identities (${\rm A} \to {\rm B} \to {\rm A}$) to generate well-equilibrated configurations of the system on the coexistence curve for $T T_c$. A finite-size scaling analysis of the concentration susceptibility above $T_c$ and of the order parameter below $T_c$ is performed, varying the number of particles from N=400 to 12800. The data are fully compatible with the expected critical exponents of the three-dimensional Ising universality class. The equilibrium configurations from the SGMC runs are used as initial states for microcanonical MD runs, from which transport coefficients are extracted. Self-diffusion coefficients are obtained from the Einstein relation, while the interdiffusion coefficient and the shear viscosity are estimated from Green-Kubo expressions. As expected, the self-diffusion constant does not display a detectable critical anomaly. With appropriate finite-size scaling analysis, we show that the simulation data for the shear viscosity and the mutual diffusion constant are quite consistent both with the theoretically predicted behavior, including the critical exponents and amplitudes, and with the most accurate experimental evidence.

cond-mat.stat-mech↗

arXiv2005

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.

cond-mat.soft↗

arXiv2004

The bulk viscosity of a symmetrical Lennard--Jones mixture above and at liquid--liquid coexistence: A computer simulation study

A Lennard--Jones model of a binary dense liquid (A,B) with a symmetrical miscibility gap is investigated by means of computer simulation methods. Semigrand--canonical Monte Carlo simulations yield the phase diagram in the $T$--$x$ plane ($T$: temperature, $x$: concentration of A or B particles) as well as equilibrated configurations at coexistence. Then Molecular Dynamics simulations use these configurations to determine static properties (isothermal compressibility $κ_T$ and concentration susceptibility $χ$) as well as the shear and the bulk viscosity $η_{\rm s}$ and $η_{\rm B}$, respectively. The latter quantities are calculated along a path approaching the coexistence line from high temperatures in the one--phase region and ending at a state at the coexistence line about 15% below the critical point. We find that $κ_T$ and $χ$ increase significantly near the coexistence line reflecting the vicinity of the critical point. Whereas $η_{\rm s}$ exhibits a weak temperature dependence, $η_{\rm B}$ increases significantly near the coexistence curve.

cond-mat.stat-mech↗

arXiv2003

Transport phenomena and microscopic structure in partially miscible binary fluids: A simulation study of the symmetrical Lennard-Jones mixture

Static and dynamic structure factors and various transport coefficients are computed for a Lennard-Jones model of a binary fluid (A,B) with a symmetrical miscibility gap, varying both temperature and relative concentration of the mixture. The model is first equilibrated by a semi-grandcanonical Monte Carlo method, choosing the temperature and chemical potential difference $Δμ$ between the two species as the given independent variables. Varying for $Δμ=0$ the temperature and particle number $N$ over a wide range, the location of the coexistence curve in the thermodynamic limit is estimated. Well-equilibrated configurations from these Monte Carlo runs are used as initial states for microcanonical Molecular Dynamics runs, in order to study the microscopic structure and the behavior of transport coefficients as well as dynamic correlation functions along the coexistence curve. Dynamic structure factors $S_{αβ} (q,t)$ (and the corresponding static functions $S_{αβ} (q)$) are recorded ($α, β, \in$ A,B), $q$ being the wavenumber and $t$ the time, as well as the mean square displacements of the particles (to obtain the self-diffusion constants $D_{\rm A}$, $D_{\rm B}$) and transport coefficients describing collective transport, such as the interdiffusion constant and the shear viscosity. The minority species is found to diffuse a bit faster than the majority species. Despite the presence of strong concentration fluctuations in the system the Stokes-Einstein relation is a reasonable approximation.

cond-mat.stat-mech↗

arXiv2003

Pattern Formation in the Inhomogeneous Cooling State of Granular Fluids

We present results from comprehensive event-driven (ED) simulations of nonlinear pattern formation in freely-evolving granular gases. In particular, we focus on the the morphologies of density and velocity fields in the inhomogeneous cooling state (ICS). We emphasize the strong analogy between the ICS morphologies and pattern formation in phase ordering systems with a globally conserved order parameter.

cond-mat.stat-mech↗

arXiv2001

Nonequilibrium Dynamics in the Complex Ginzburg-Landau Equation

We present results from a comprehensive analytical and numerical study of nonequilibrium dynamics in the 2-dimensional complex Ginzburg-Landau (CGL) equation. In particular, we use spiral defects to characterize the domain growth law and the evolution morphology. An asymptotic analysis of the single-spiral correlation function shows a sequence of singularities -- analogous to those seen for time-dependent Ginzburg-Landau (TDGL) models with O(n) symmetry, where $n$ is even.

cond-mat.stat-mech↗

arXiv2001

Nonequilibrium Dynamics of the Complex Ginzburg-Landau Equation. I. Analytical Results

We present a detailed analytical and numerical study of nonequilibrium dynamics for the complex Ginzburg-Landau (CGL) equation. In particular, we characterize evolution morphologies using spiral defects. This paper (referred to as $\rm I$) is the first in a two-stage exposition. Here, we present analytical results for the correlation function arising from a single-spiral morphology. We also critically examine the utility of the Gaussian auxiliary field (GAF) ansatz in characterizing a multi-spiral morphology. In the next paper of this exposition (referred to as $\rm II$), we will present detailed numerical results.

cond-mat.stat-mech↗