Antonio Lamura

Finite-difference lattice Boltzmann model with flux limiters for liquid-vapor systems

In this paper we apply a finite difference lattice Boltzmann model to study the phase separation in a two-dimensional liquid-vapor system. Spurious numerical effects in macroscopic equations are discussed and an appropriate numerical scheme involving flux limiter techniques is proposed to minimize them and guarantee a better numerical stability at very low viscosity. The phase separation kinetics is investigated and we find evidence of two different growth regimes depending on the value of the fluid viscosity as well as on the liquid-vapor ratio.

Hybrid lattice Boltzmann model for binary fluid mixtures

A hybrid lattice Boltzmann method (LBM) for binary mixtures based on the free-energy approach is proposed. Nonideal terms of the pressure tensor are included as a body force in the LBM kinetic equations, used to simulate the continuity and Navier-Stokes equations. The convection-diffusion equation is studied by finite-difference methods. Differential operators are discretized in order to reduce the magnitude of spurious velocities. The algorithm has been shown to be stable and reproducing the correct equilibrium behavior in simple test configurations and to be Galilean invariant. Spurious velocities can be reduced by approximately an order of magnitude with respect to standard discretization procedure.

Phase separation of binary fluids with dynamic temperature

Phase separation of binary fluids quenched by contact with cold external walls is considered. Navier-Stokes, convection-diffusion, and energy equations are solved by lattice Boltzmann method coupled with finite-difference schemes. At high viscosity, different morphologies are observed by varying the thermal diffusivity. In the range of thermal diffusivities with domains growing parallel to the walls, temperature and phase separation fronts propagate toward the inner of the system with power-law behavior. At low viscosity hydrodynamics favors rounded shapes, and complex patterns with different length scales appear. Off-symmetrical systems behave similarly but with more ordered configurations.

Dynamics of binary mixtures in inhomogeneous temperatures

A dynamical description for fluid binary mixtures with variable temperature and concentration gradient contributions to entropy and internal energy is given. By using mass, momentum and energy balance equations together with the standard expression for entropy production, a generalized Gibbs‐ Duhem relation is obtained which takes into account thermal and concentration gradient contributions. Then an expression for the pressure tensor is derived. As examples of applications, interface behavior and phase separation have been numerically studied in two dimensions neglecting the contributions of the velocity field. In the simplest case with a constant thermal gradient, the growth exponent for the averaged size of domains is found to have the usual value z = 1/3 and the domains appear elongated in the direction of the thermal gradient. When the system is quenched by contact with external walls, the evolution of temperature profiles in the system is shown and the domain morphology is characterized by interfaces perpendicular to the thermal gradient.

Dynamics of a homogeneous active dumbbell system

We analyze the dynamics of a two-dimensional system of interacting active dumbbells. We characterize the mean-square displacement, linear response function, and deviation from the equilibrium fluctuation-dissipation theorem as a function of activity strength, packing fraction, and temperature for parameters such that the system is in its homogeneous phase. While the diffusion constant in the last diffusive regime naturally increases with activity and decreases with packing fraction, we exhibit an intriguing nonmonotonic dependence on the activity of the ratio between the finite-density and the single-particle diffusion constants. At fixed packing fraction, the time-integrated linear response function depends nonmonotonically on activity strength. The effective temperature extracted from the ratio between the integrated linear response and the mean-square displacement in the last diffusive regime is always higher than the ambient temperature, increases with increasing activity, and, for small active force, monotonically increases with density while for sufficiently high activity it first increases and next decreases with the packing fraction. We ascribe this peculiar effect to the existence of finite-size clusters for sufficiently high activity and density at the fixed (low) temperatures at which we worked. The crossover occurs at lower activity or density the lower the external temperature. The finite-density effective temperature is higher (lower) than the single dumbbell one below (above) a crossover value of the Péclet number.

Structure and rheology of binary mixtures in shear flow

Results are presented for the phase separation process of a binary mixture subject to a uniform shear flow quenched from a disordered to a homogeneous ordered phase. The kinetics of the process is described in the context of the time-dependent Ginzburg-Landau equation with an external velocity term. The large-n approximation is used to study the evolution of the model in the presence of a stationary flow and in the case of an oscillating shear. For stationary flow we show that the structure factor obeys a generalized dynamical scaling. The domains grow with different typical length scales Rx and R( perpendicular), respectively, in the flow direction and perpendicularly to it. In the scaling regime R( perpendicular) approximately t(alpha( perpendicular)) and Rx approximately gammat(alpha(x)) (with logarithmic corrections), gamma being the shear rate, with alpha(x)=5/4 and alpha( perpendicular)=1/4. The excess viscosity Deltaeta after reaching a maximum relaxes to zero as gamma(-2)t(-3/2). Deltaeta and other observables exhibit logarithmic-time periodic oscillations which can be interpreted as due to a growth mechanism where stretching and breakup of domains occur cyclically. In the case of an oscillating shear a crossover phenomenon is observed: Initially the evolution is characterized by the same growth exponents as for a stationary flow. For longer times the phase-separating structure cannot align with the oscillating drift and a different regime is entered with an isotropic growth and the same exponents as in the case without shear.

Phase segregation in a system of active dumbbells

A systems of self-propelled dumbbells interacting by a Weeks–Chandler–Anderson potential is considered. At sufficiently low temperatures the system phase separates into a dense phase and a gas-like phase. The kinetics of the cluster formation and the growth law for the average cluster size are analyzed.

Finite-difference lattice Boltzmann model for liquid-vapor systems

A two-dimensional finite-difference lattice Boltzmann model for liquid–vapor systems is introduced and analyzed. Two different numerical schemes are used and compared in recovering equilibrium density and velocity profiles for a planar interface. We show that flux limiter techniques can be conveniently adopted to minimize spurious numerical effects and improve the numerical accuracy of the model.

Semiflexible polymers under external fields confined to two dimensions

The non-equilibrium structural and dynamical properties of semiflexible polymers confined to two dimensions are investigated by molecular dynamics simulations. Three different scenarios are considered: the force-extension relation of tethered polymers, the relaxation of an initially stretched semiflexible polymer, and semiflexible polymers under shear flow. We find quantitative agreement with theoretical predictions for the force-extension relation and the time dependence of the entropically contracting polymer. The semiflexible polymers under shear flow exhibit significant conformational changes at large shear rates, where less stiff polymers are extended by the flow, whereas rather stiff polymers are contracted. In addition, the polymers are aligned by the flow, thereby the two-dimensional semiflexible polymers behave similarly to flexible polymers in three dimensions. The tumbling times display a power-law dependence at high shear rate rates with an exponent comparable to the one of flexible polymers in three-dimensional systems.

Pattern formation in liquid-vapor systems under periodic potential and shear

In this paper the phase behavior and pattern formation in a sheared nonideal fluid under a periodic potential is studied. An isothermal two-dimensional formulation of a lattice Boltzmann scheme for a liquid-vapor system with the van der Waals equation of state is presented and validated. Shear is applied by moving walls and the periodic potential varies along the flow direction. A region of the parameter space, where in the absence of flow a striped phase with oscillating density is stable, will be considered. At low shear rates the periodic patterns are preserved and slightly distorted by the flow. At high shear rates the striped phase loses its stability and traveling waves on the interface between the liquid and vapor regions are observed. These waves spread over the whole system with wavelength only depending on the length of the system. Velocity field patterns, characterized by a single vortex, will also be shown.