Biomedical subjects

Subir K Das

Publications and source records attributed to Subir K Das.

9 recordsLinked to original sources

PubMed2006

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-grand-canonical 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 (A-->B-->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 12 800. 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.

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PubMed2006

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 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.

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PubMed2006

Spinodal decomposition in thin films: molecular-dynamics simulations of a binary Lennard-Jones fluid mixture.

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 pairwise interactions between the particles are 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 72, 061603 (2005)], but quantitative aspects differ markedly. The relation to spinodal decomposition in a strictly two-dimensional geometry is also discussed.

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PubMed2006

Molecular dynamics study of phase separation kinetics in thin films.

We use molecular dynamics to simulate experiments where a symmetric binary fluid mixture (AB), confined between walls that preferentially attract one component (A), is quenched from the one-phase region into the miscibility gap. Surface enrichment occurs during the early stages, yielding a B-rich mixture in the film center with well-defined A-rich droplets. The droplet size grows with time as l(t) proportional t(2/3) after a transient regime. The present atomistic model is also compared to mesoscopic coarse-grained models for this problem.

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PubMed2005

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 (i) both walls preferentially attract the same component (A), and (ii) one wall attracts and the other wall attracts (with the same strength). We focus on the interplay of phase separation and wetting at the walls, which is referred to as 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 pancakelike 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.

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PubMed2005

Hysteresis and magnetization jumps in the T=0 dynamics of spin glasses.

We present results from Monte Carlo simulations of hysteresis in the zero-temperature ( T=0 ) dynamics of the Sherrington-Kirkpatrick spin glass model. We study the statistics of magnetization-jumps (denoted as Deltam ) in response to a time-dependent magnetic field H (t) , which increases or decreases with constant increments Delta as H(t)-->H(t)+/-Delta . In particular, we focus on the field dependence of the Deltam -distribution function P(Deltam,H) . We formulate arguments to understand the variation of P ( Deltam,H ) along the hysteresis loop in the weak-disorder limit.

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PubMed2003

Kinetics of inhomogeneous cooling in granular fluids.

We study the dynamical behavior of a freely evolving granular gas, where the particles undergo inelastic collisions. The velocity and density fields exhibit complex pattern dynamics, which is reminiscent of phase ordering systems. For example, in the initial time regime, the density field stays (approximately) uniform, and the system is said to be in a homogeneous cooling state (HCS). At later times, the density field undergoes nonlinear clustering, and the system continues to lose energy in an inhomogeneous cooling state (ICS). We quantitatively characterize the HCS-->ICS crossover as a function of system parameters. Furthermore, we study nonlinear growth processes in the ICS by invoking analogies from studies of phase ordering dynamics.

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PubMed2002

Nonequilibrium dynamics of the complex Ginzburg-Landau equation: numerical results in two and three dimensions.

This paper is the second of a two-stage exposition, in which we study the nonequilibrium dynamics of the complex Ginzburg-Landau (CGL) equation. We use spiral defects to characterize the system evolution and morphologies. In the first paper of this exposition [S.K. Das, S. Puri, and M.C. Cross, Phys. Rev E 64, 046206 (2001)], we presented analytical results for the correlation function of a single spiral defect, and its short-distance singular behavior. We had also examined the utility of the Gaussian auxiliary field ansatz for characterizing multispiral morphologies. In this paper, we present results from an extensive numerical study of nonequilibrium dynamics in the CGL equation with dimensionality d=2,3. We discuss the behavior of domain growth laws; real-space correlation functions; and momentum-space structure factors. We also compare numerical results for the correlation functions and structure factors with analytical results presented in our first paper.

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PubMed2002

Dynamics of phase separation in multicomponent mixtures.

We study the dynamics of phase separation in multicomponent mixtures through Monte Carlo simulations of the q-state Potts model with conserved kinetics. We use the Monte Carlo renormalization-group method to investigate the asymptotic regime. The domain growth law is found to be consistent with the Lifshitz-Slyozov law, L(t) equivalent to t(1/3) (where t is time), regardless of the value of q. We also present results for the scaled correlation functions and domain-size distribution functions for a range of q values.

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