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M. E. Cates

Publications and source records attributed to M. E. Cates.

At least 73 records · Page 4Linked to original sources
arXiv2009

Crystallization of hard-sphere glasses

We study by molecular dynamics the interplay between arrest and crystallization in hard spheres. For state points in the plane of volume fraction ($0.54 \leq phi \leq 0.63$) and polydispersity ($0 \leq s \leq 0.085$), we delineate states that spontaneously crystallize from those that do not. For noncrystallizing (or precrystallization) samples we find isodiffusivity lines consistent with an ideal glass transition at $ϕ_g \approx 0.585$, independent of $s$. Despite this, for $s<0.05$, crystallization occurs at $ϕ> ϕ_g$. This happens on time scales for which the system is aging, and a diffusive regime in the mean square displacement is not reached; by those criteria, the system is a glass. Hence, contrary to a widespread assumption in the colloid literature, the occurrence of spontaneous crystallization within a bulk amorphous state does not prove that this state was an ergodic fluid rather than a glass.

cond-mat.soft↗
arXiv2009

Glass Rheology: From mode-coupling theory to a dynamical yield criterion

The mode coupling theory (MCT) of glasses, while offering an incomplete description of glass transition physics, represents the only established route to first-principles prediction of rheological behavior in nonergodic materials such as colloidal glasses. However, the constitutive equations derivable from MCT are somewhat intractable, hindering their practical use and also their interpretation. Here, we present a schematic (single-mode) MCT model which incorporates the tensorial structure of the full theory. Using it, we calculate the dynamic yield surface for a large class of flows.

cond-mat.soft↗
arXiv2009

Hard Spheres: Crystallization and Glass Formation

Motivated by old experiments on colloidal suspensions, we report molecular dynamics simulations of assemblies of hard spheres, addressing crystallization and glass formation. The simulations cover wide ranges of polydispersity s (standard deviation of the particle size distribution divided by its mean) and particle concentration. No crystallization is observed for s > 0.07. For 0.02 < s < 0.07, we find that increasing the polydispersity at a given concentration slows down crystal nucleation. The main effect here is that polydispersity reduces the supersaturation since it tends to stabilise the fluid but to destabilise the crystal. At a given polydispersity (< 0.07) we find three regimes of nucleation: standard nucleation and growth at concentrations in and slightly above the coexistence region; "spinodal nucleation", where the free energy barrier to nucleation appears to be negligible, at intermediate concentrations; and, at the highest concentrations, a new mechanism, still to be fully understood, which only requires small re-arrangement of the particle positions. The cross-over between the second and third regimes occurs at a concentration, around 58% by volume, where the colloid experiments show a marked change in the nature of the crystals formed and the particle dynamics indicate an "ideal" glass transition.

cond-mat.mtrl-sci↗
arXiv2009

Sedimentation, trapping, and rectification of dilute bacteria

The run-and-tumble dynamics of bacteria, as exhibited by \textit{E. coli}, offers a simple experimental realization of non-Brownian, yet diffusive, particles. Here we present some analytic and numerical results for models of the ideal (low-density) limit in which the particles have no hydrodynamic or other interactions and hence undergo independent motions. We address three cases: sedimentation under gravity; confinement by a harmonic external potential; and rectification by a strip of `funnel gates' which we model by a zone in which tumble rate depends on swim direction. We compare our results with recent experimental and simulation literature and highlight similarities and differences with the diffusive motion of colloidal particles.

cond-mat.stat-mech↗
arXiv2009

Domain growth in cholesteric blue phases: hybrid lattice Boltzmann simulations

Here we review a hybrid lattice Boltzmann algorithm to solve the equations of motion of cholesteric liquid crystals. The method consists in coupling a lattice Boltzmann solver for the Navier-Stokes equation to a finite difference method to solve the dynamical equations governing the evolution of the liquid crystalline order parameter. We apply this method to study the growth of cholesteric blue phase domains, within a cholesteric phase. We focus on the growth of blue phase II and on a thin slab geometry in which the domain wall is flat. Our results show that, depending on the chirality, the growing blue phase is either BPII with no or few defects, or another structure with hexagonal ordering. We hope that our simulations will spur further experimental investigations on quenches in micron-size blue phase samples. The computational size that our hybrid lattice Boltzmann scheme can handle suggest that large scale simulations of new generation of blue phase liquid crystal device are within reach.

cond-mat.soft↗
arXiv2008

Statistical Mechanics of Interacting Run-and-Tumble Bacteria

We consider self-propelled particles undergoing run-and-tumble dynamics (as exhibited by E. coli) in one dimension. Building on previous analyses at drift-diffusion level for the one-particle density, we add both interactions and noise, enabling discussion of domain formation by "self-trapping", and other collective phenomena. Mapping onto detailed-balance systems is possible in certain cases.

cond-mat.stat-mech↗
arXiv2008

A First-Principles Constitutive Equation for Suspension Rheology

Using mode-coupling theory, we derive a constitutive equation for the nonlinear rheology of dense colloidal suspensions under arbitrary time-dependent homogeneous flow. Generalizing previous results for simple shear, this allows the full tensorial structure of the theory to be identified. Macroscopic deformation measures, such as the Cauchy-Green tensors, thereby emerge. So does a direct relation between the stress and the distorted microstructure, illuminating the interplay of slow structural relaxation and arbitrary imposed flow. We present flow curves for steady planar and uniaxial elongation and compare these to simple shear. The resulting non-linear Trouton ratios point to a tensorially nontrivial dynamic yield condition for colloidal glasses.

cond-mat.soft↗
arXiv2008

Shearing active gels close to the isotropic-nematic transition

We study numerically the rheological properties of a slab of active gel close o the isotropic-nematic transition. The flow behavior shows strong dependence on sample size, boundary conditions, and on the bulk constitutive curve, which, on entering the nematic phase, acquires an activity-induced discontinuity at the origin. The precursor of this within the metastable isotropic phase for contractile systems ({\em e.g.,} actomyosin gels) gives a viscosity divergence; its counterpart for extensile ({\em e.g.,} {\em B. subtilis}) suspensions admits instead a shear-banded flow with zero apparent viscosity.

cond-mat.soft↗
arXiv2008

Arrest of Fluid Demixing by Nanoparticles: A Computer Simulation Study

We use lattice Boltzmann simulations to investigate the formation of arrested structures upon demixing of a binary solvent containing neutrally wetting colloidal particles. Previous simulations for symmetric fluid quenches pointed to the formation of `bijels': bicontinuous interfacially jammed emulsion gels. These should be created when a glassy monolayer of particles forms at the fluid-fluid interface, arresting further demixing, and rigidifying the structure. Experimental work has broadly confirmed this scenario, but shows that bijels can also be formed in volumetrically asymmetric quenches. Here we present new simulation results for such quenches, compare these to the symmetric case, and find a crossover to an arrested droplet phase at strong asymmetry. We then make extensive new analyses of the post-arrest dynamics in our simulated bijel and droplet structures, on time scales comparable to the Brownian time for colloid motion. Our results suggest that, on these intermediate time scales, the effective activation barrier to ejection of particles from the fluid-fluid interface is smaller by at least two orders of magnitude than the corresponding barrier for an isolated particle on a flat interface.

cond-mat.soft↗
arXiv2007

Binary fluids under steady shear in three dimensions

We simulate by lattice Boltzmann the steady shearing of a binary fluid mixture with full hydrodynamics in three dimensions. Contrary to some theoretical scenarios, a dynamical steady state is attained with finite correlation lengths in all three spatial directions. Using large simulations we obtain at moderately high Reynolds numbers apparent scaling expon ents comparable to those found by us previously in 2D. However, in 3D there may be a crossover to different behavior at low Reynolds number: accessing this regime requires even larger computational resource than used here.

cond-mat.stat-mech↗
arXiv2007

Steady-state hydrodynamic instabilities of active liquid crystals: Hybrid lattice Boltzmann simulations

We report hybrid lattice Boltzmann (HLB) simulations of the hydrodynamics of an active nematic liquid crystal sandwiched between confining walls with various anchoring conditions. We confirm the existence of a transition between a passive phase and an active phase, in which there is spontaneous flow in the steady state. This transition is attained for sufficiently ``extensile'' rods, in the case of flow-aligning liquid crystals, and for sufficiently ``contractile'' ones for flow-tumbling materials. In a quasi-1D geometry, deep in the active phase of flow-aligning materials, our simulations give evidence of hysteresis and history-dependent steady states, as well as of spontaneous banded flow. Flow-tumbling materials, in contrast, re-arrange themselves so that only the two boundary layers flow in steady state. Two-dimensional simulations, with periodic boundary conditions, show additional instabilities, with the spontaneous flow appearing as patterns made up of ``convection rolls''. These results demonstrate a remarkable richness (including dependence on anchoring conditions) in the steady-state phase behaviour of active materials, even in the absence of external forcing; they have no counterpart for passive nematics. Our HLB methodology, which combines lattice Boltzmann for momentum transport with a finite difference scheme for the order parameter dynamics, offers a robust and efficient method for probing the complex hydrodynamic behaviour of active nematics.

cond-mat.soft↗
arXiv2007

Singular forces and point-like colloids in lattice Boltzmann hydrodynamics

We present a second-order accurate method to include arbitrary distributions of force densities in the lattice Boltzmann formulation of hydrodynamics. Our method may be used to represent singular force densities arising either from momentum-conserving internal forces or from external forces which do not conserve momentum. We validate our method with several examples involving point forces and find excellent agreement with analytical results. A minimal model for dilute sedimenting particles is presented using the method which promises a substantial gain in computational efficiency.

cond-mat.soft↗
arXiv2007

Lattice Boltzmann simulations of spontaneous flow in active liquid crystals: the role of boundary conditions

Active liquid crystals or active gels are soft materials which can be physically realised e.g. by preparing a solution of cytoskeletal filaments interacting with molecular motors. We study the hydrodynamics of an active liquid crystal in a slab-like geometry with various boundary conditions, by solving numerically its equations of motion via lattice Boltzmann simulations. In all cases we find that active liquid crystals can sustain spontaneous flow in steady state contrarily to their passive counterparts, and in agreement with recent theoretical predictions. We further find that conflicting anchoring conditions at the boundaries lead to spontaneous flow for any value of the 'activity' parameter, while with unfrustrated anchoring at all boundaries spontaneous flow only occurs when the activity exceeds a critical threshold. We finally discuss the dynamic pathway leading to steady state in a few selected cases.

cond-mat.soft↗
arXiv2007

Crossover behavior and multi-step relaxation in a schematic model of the cut-off glass transition

We study a schematic mode-coupling model in which the ideal glass transition is cut off by a decay of the quadratic coupling constant in the memory function. (Such a decay, on a time scale tau_I, has been suggested as the likely consequence of activated processes.) If this decay is complete, so that only a linear coupling remains at late times, then the alpha relaxation shows a temporal crossover from a relaxation typical of the unmodified schematic model to a final strongly slower-than-exponential relaxation. This crossover, which differs somewhat in form from previous schematic models of the cut-off glass transition, resembles light-scattering experiments on colloidal systems, and can exhibit a `slower-than-alpha' relaxation feature hinted at there. We also consider what happens when a similar but incomplete decay occurs, so that a significant level of quadratic coupling remains for t>>tau_I. In this case the correlator acquires a third, weaker relaxation mode at intermediate times. This empirically resembles the beta process seen in many molecular glass formers. It disappears when the initial as well as the final quadratic coupling lies on the liquid side of the glass transition, but remains present even when the final coupling is only just inside the liquid (so that the alpha relaxation time is finite, but too long to measure). Our results are suggestive of how, in a cut-off glass, the underlying `ideal' glass transition predicted by mode-coupling theory can remain detectable through qualitative features in dynamics.

cond-mat.stat-mech↗
arXiv2006

Competition between glass transition and liquid-gas separation in attracting colloids

We present simulation results addressing the phenomena of colloidal gelation induced by attractive interactions. The liquid-gas transition is prevented by the glass arrest at high enough attraction strength, resulting in a colloidal gel. The dynamics of the system is controlled by the glass, with little effect of the liquid-gas transition. When the system separates in a liquid and vapor phases, even if the denser phase enters the non-ergodic region, the vapor phase enables the structural relaxation of the system as a whole.

cond-mat.soft↗
arXiv2006

Dense colloidal suspensions under time-dependent shear

We consider the nonlinear rheology of dense colloidal suspensions under a time-dependent simple shear flow. Starting from the Smoluchowski equation for interacting Brownian particles advected by shearing (ignoring fluctuations in fluid velocity) we develop a formalism which enables the calculation of time-dependent, far-from-equilibrium averages. Taking shear-stress as an example we derive exactly a generalized Green-Kubo relation, and an equation of motion for the transient density correlator, involving a three-time memory function. Mode coupling approximations give a closed constitutive equation yielding the time-dependent stress for arbitrary shear rate history. We solve this equation numerically for the special case of a hard sphere glass subject to step-strain.

cond-mat.soft↗
arXiv2006

Sensitivity of arrest in mode-coupling glasses to low-q structure

We quantify, within mode coupling theory, how changes in the liquid structure affect that of the glass. Apart from the known sensitivity to the structure factor $S(q)$ at wavevectors around the first sharp diffraction peak $q_0$, we find a strong (and inverted) response to structure at wavevectors \emph{below} this peak: an increase in $S(q_0/2)$ {\em lowers} the degree of arrest over a wide $q$-range. This strong sensitivity to `caged cage' packing effects, on length scales of order 2d, is much weaker in attractive glasses where short-range bonding dominates the steric caging effect.

cond-mat.soft↗