arXiv subjects

I. Pagonabarraga

Publications and source records attributed to I. Pagonabarraga.

35 records · Page 2Linked to original sources

arXiv2005

Lattice Boltzmann for Binary Fluids with Suspended Colloids

A new description of the binary fluid problem via the lattice Boltzmann method is presented which highlights the use of the moments in constructing two equilibrium distribution functions. This offers a number of benefits, including better isotropy, and a more natural route to the inclusion of multiple relaxation times for the binary fluid problem. In addition, the implementation of solid colloidal particles suspended in the binary mixture is addressed, which extends the solid-fluid boundary conditions for mass and momentum to include a single conserved compositional order parameter. A number of simple benchmark problems involving a single particle at or near a fluid-fluid interface are undertaken and show good agreement with available theoretical or numerical results.

cond-mat.soft↗

arXiv2005

Hydrodynamic induced deformation and orientation of a microscopic elastic filament

We describe simulations of a microscopic elastic filament immersed in a fluid and subject to a uniform external force. Our method accounts for the hydrodynamic coupling between the flow generated by the filament and the friction force it experiences. While models that neglect this coupling predict a drift in a straight configuration, our findings are very different. Notably, a force with a component perpendicular to the filament axis induces bending and perpendicular alignment. Moreover, with increasing force we observe four shape regimes, ranging from slight distortion to a state of tumbling motion that lacks a steady state. We also identify the appearance of marginally stable structures. Both the instability of these shapes and the observed alignment can be explained by the combined action of induced bending and non-local hydrodynamic interactions. Most of these effects should be experimentally relevant for stiff micro-filaments, such as microtubules.

cond-mat.soft↗

arXiv2004

Physical and Computational Scaling Issues in Lattice Boltzmann Simulations of Binary Fluid Mixtures

We describe some scaling issues that arise when using lattice Boltzmann methods to simulate binary fluid mixtures -- both in the presence and in the absence of colloidal particles. Two types of scaling problem arise: physical and computational. Physical scaling concerns how to relate simulation parameters to those of the real world. To do this effectively requires careful physics, because (in common with other methods) lattice Boltzmann cannot fully resolve the hierarchy of length, energy and time scales that arise in typical flows of complex fluids. Care is needed in deciding what physics to resolve and what to leave unresolved, particularly when colloidal particles are present in one or both of two fluid phases. This influences steering of simulation parameters such as fluid viscosity and interfacial tension. When the physics is anisotropic (for example, in systems under shear) careful adaptation of the geometry of the simulation box may be needed; an example of this, relating to our study of the effect of colloidal particles on the Rayleigh-Plateau instability of a fluid cylinder, is described. The second and closely related set of scaling issues are computational in nature: how do you scale up simulations to very large lattice sizes? The problem is acute for systems undergoing shear flow. Here one requires a set of blockwise co-moving frames to the fluid, each connected to the next by a Lees-Edwards like boundary condition. These matching planes lead to small numerical errors whose cumulative effects can become severe; strategies for minimising such effects are discussed.

cond-mat.soft↗

arXiv2004

Simulating Colloid Hydrodynamics with Lattice Boltzmann

We present a progress report on our work on lattice Boltzmann methods for colloidal suspensions. We focus on the treatment of colloidal particles in binary solvents and on the inclusion of thermal noise. For a benchmark problem of colloids sedimenting and becoming trapped by capillary forces at a horizontal interface between two fluids, we discuss the criteria for parameter selection, and address the inevitable compromise between computational resources and simulation accuracy.

cond-mat.soft↗

arXiv2002

Dynamics of Polydisperse Polymer Mixtures

We develop a general analysis of the diffusive dynamics of polydisperse polymers in the presence of chemical potential gradients, within the context of the tube model (with all species entangled). We obtain a set of coupled dynamical equations for the time evolution of the polymeric densities with explicitly derived coefficients. For the case of chemical polydispersity (a set of chains that are identical except for having a continuous spectrum of enthalpic interaction strengths) the coupled equations can be fully solved in certain cases. For these we study the linearised mode spectrum following a quench through the spinodal, with and without a passive (polymeric) solvent. We also study the more conventional case of length polydisperse chains in a poor solvent.

cond-mat.soft↗

arXiv2001

Randomly Driven Granular Fluids: collisional statistics and short scale structure

We present a molecular dynamics and kinetic theory study of granular material, modeled by inelastic hard disks, fluidized by a random driving force. The focus is on collisional averages and short distance correlations in the non-equilibrium steady state, in order to analyze in a quantitative manner the breakdown of molecular chaos, i.e. factorization of the two-particle distribution function, $f^{(2)}(x_1,x_2) \simeq χf^(1)(x_1) f^{(1)}(x_2)$ in a product of single particle ones, where $x_i = \{{\bf r}_i, {\bf v}_i \}$ with $i=1,2$ and $χ$ represents the position correlation. We have found that molecular chaos is only violated in a small region of the two-particle phase space $\{x_1,x_2\}$, where there is a predominance of grazing collisions. The size of this singular region grows with increasing inelasticity. The existence of particle- and noise-induced recollisions magnifies the departure from mean field behavior. The implications of this breakdown in several physical quantities are explored.

cond-mat.stat-mech↗

arXiv2001

Dissipative particle dynamics for interacting systems

We introduce a dissipative particle dynamics scheme for the dynamics of non-ideal fluids. Given a free-energy density that determines the thermodynamics of the system, we derive consistent conservative forces. The use of these effective, density dependent forces reduces the local structure as compared to previously proposed models. This is an important feature in mesoscopic modeling, since it ensures a realistic length and time scale separation in coarse-grained models. We consider in detail the behavior of a van der Waals fluid and a binary mixture with a miscibility gap. We discuss the physical implications of having a single length scale characterizing the interaction range, in particular for the interfacial properties.

cond-mat.soft↗

arXiv2001

A practical density functional for polydisperse polymers

The Flory Huggins equation of state for monodisperse polymers can be turned into a density functional by adding a square gradient term, with a coefficient fixed by appeal to RPA (random phase approximation). We present instead a model nonlocal functional in which each polymer is replaced by a deterministic, penetrable particle of known shape. This reproduces the RPA and square gradient theories in the small deviation and/or weak gradient limits, and can readily be extended to polydisperse chains. The utility of the new functional is shown for the case of a polydisperse polymer solution at coexistence in a poor solvent.

cond-mat.soft↗

arXiv2000

Inertial effects in three dimensional spinodal decomposition of a symmetric binary fluid mixture: A lattice Boltzmann study

The late-stage demixing following spinodal decomposition of a three-dimensional symmetric binary fluid mixture is studied numerically, using a thermodynamicaly consistent lattice Boltzmann method. We combine results from simulations with different numerical parameters to obtain an unprecendented range of length and time scales when expressed in reduced physical units. Using eight large (256^3) runs, the resulting composite graph of reduced domain size l against reduced time t covers 1 < l < 10^5, 10 < t < 10^8. Our data is consistent with the dynamical scaling hypothesis, that l(t) is a universal scaling curve. We give the first detailed statistical analysis of fluid motion, rather than just domain evolution, in simulations of this kind, and introduce scaling plots for several quantities derived from the fluid velocity and velocity gradient fields.

cond-mat↗

arXiv1999

Local size segregation in polydisperse hard sphere fluids

The structure of polydisperse hard sphere fluids, in the presence of a wall, is studied by the Rosenfeld density functional theory. Within this approach, the local excess free energy depends on only four combinations of the full set of density fields. The case of continuous polydispersity thereby becomes tractable. We predict, generically, an oscillatory size segregation close to the wall, and connect this, by a perturbation theory for narrow distributions, with the reversible work for changing the size of one particle in a monodisperse reference fluid.

cond-mat.soft↗

arXiv1998

Randomly Driven Granular Fluids: large scale structure

The nonequilibrium steady state of a granular fluid, driven by a random external force, is demonstrated to exhibit long range correlations, which behave as $\sim 1/r$ in three and $\sim \ln(L/r)$ in two dimensions. We calculate the corresponding structure factors over the whole range of wave numbers, and find good agreement with two-dimensional molecular dynamics simulations. It is also shown by means of a mode coupling calculation, how the mean field values for the steady state temperature and collision frequency, as obtained from the Enskog-Boltzmann equation, are renormalized by long wavelength hydrodynamic fluctuations.

cond-mat.stat-mech↗

arXiv1996

Influence of hydrodynamic interactions on the ballistic deposition of colloidal particles on solid surfaces

The ballistic deposition of particles by taking hydrodynamic interactions (HI) into account has been studied by means of computer simulations. The radial distribution function of the assembly of particles deposited on a plane has been determined as a function of the coverage and compared to experimental data. It appears that the introduction of HI in the model when compared to the ballistic model predictions leads to a better agreement between experiment and simulation in particular for the radial distribution function.

cond-mat↗

arXiv1995

Phenomenological approach to non-linear Langevin equations

In this paper we address the problem of consistently construct Langevin equations to describe fluctuations in non-linear systems. Detailed balance severely restricts the choice of the random force, but we prove that this property together with the macroscopic knowledge of the system is not enough to determine all the properties of the random force. If the cause of the fluctuations is weakly coupled to the fluctuating variable, then the statistical properties of the random force can be completely specified. For variables odd under time-reversal, microscopic reversibility and weak coupling impose symmetry relations on the variable-dependent Onsager coefficients. We then analyze the fluctuations in two cases: Brownian motion in position space and an asymmetric diode, for which the analysis based in the master equation approach is known. We find that, to the order of validity of the Langevin equation proposed here, the phenomenological theory is in agreement with the results predicted by more microscopic models.

cond-mat↗

arXiv1995

Adsorption of colloidal particles in the presence of external field

We present a new class of sequential adsorption models in which the adsorbing particles reach the surface following an inclined direction (shadow models). Capillary electrophoresis, adsorption in the presence of a shear or on an inclined substrate are physical manifestations of these models. Numerical simulations are carried out to show how the new adsorption mechanisms are responsible for the formation of more ordered adsorbed layers and have important implications in the kinetics, in particular modifying the jamming limit.

cond-mat↗

arXiv1994

Influence of Hydrodynamic Interactions on the Adsorption Process of Large Particles

We have studied the adsorption process of non-Brownian particles on a line incorporating hydrodynamic interactionsa and we have numerically analyzed their effect on typical relevant quantities. We compare our model to the ballistic deposition model (BM) and address the limitations of BM in experimental situations. The results obtained can explain some differences observed between recent experiments and BM predictions.

cond-mat↗

arXiv1993

Lattice Effects in Crystal Evaporation

We study the dynamics of a stepped crystal surface during evaporation, using the classical model of Burton, Cabrera and Frank, in which the dynamics of the surface is represented as a motion of parallel, monoatomic steps. The validity of the continuum approximation treated by Frank is checked against numerical calculations and simple, qualitative arguments. The continuum approximation is found to suffer from limitations related, in particular, to the existence of angular points. These limitations are often related to an adatom detachment rate of adatoms which is higher on the lower side of each step than on the upper side ("Schwoebel effect").

cond-mat↗

arXiv1993

Long-Range Correlations in Diffusive Systems Away from Equilibrium

We study the dynamics of density fluctuations in purely diffusive systems away from equilibrium. Under some conditions the static density correlation function becomes long-ranged. We then analyze this behavior in the framework of nonequilibrium fluctuating hydrodynamics.

cond-mat↗