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Register a new userVelocity gradient power functional for Brownian dynamics
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Added by
Daniel de las Heras
Publication date
2017
fields
Physics
and research's language is
English
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We present an explicit and simple approximation for the superadiabatic excess (over ideal gas) free power functional, admitting the study of the nonequilibrium dynamics of overdamped Brownian many-body systems. The functional depends on the local velocity gradient and is systematically obtained from treating the microscopic stress distribution as a conjugate field. The resulting superadiabatic forces are beyond dynamical density functional theory and are of viscous nature. Their high accuracy is demonstrated by comparison to simulation results.
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The structure and dynamics of confined suspensions of particles of arbitrary shape is of interest in multiple disciplines, from biology to engineering. Theoretical studies are often limited by the complexity of long-range particle-particle and particle-wall forces, including many-body fluctuating hydrodynamic interactions. Here, we report a computational study on the diffusion of spherical and cylindrical particles confined in a spherical cavity. We rely on an Immersed-Boundary General geometry Ewald-like method to capture lubrication and long-range hydrodynamics, and include appropriate non-slip conditions at the confining walls. A Chebyshev polynomial approximation is used to satisfy the fluctuation-dissipation theorem for the Brownian suspension. We explore how lubrication, long-range hydrodynamics, particle volume fraction and shape affect the equilibrium structure and the diffusion of the particles. It is found that once the particle volume fraction is greater than $10%$, the particles start to form layered aggregates that greatly influence particle dynamics. Hydrodynamic interactions strongly influence the particle diffusion by inducing spatially dependent short-time diffusion coefficients, stronger wall effects on the particle diffusion towards the walls, and a sub-diffusive regime --caused by crowding-- in the long-time particle mobility. The level of asymmetry of the cylindrical particles considered here is enough to induce an orientational order in the layered structure, decreasing the diffusion rate and facilitating a transition to the crowded mobility regime at low particle concentrations. Our results offer fundamental insights into the diffusion and distribution of globular and fibrillar proteins inside cells.
We consider the active Brownian particle (ABP) model for a two-dimensional microswimmer with fixed speed, whose direction of swimming changes according to a Brownian process. The probability density for the swimmer evolves according to a Fokker-Planck equation defined on the configuration space, whose structure depends on the swimmers shape, center of rotation and domain of swimming. We enforce zero probability flux at the boundaries of configuration space. We derive a reduced equation for a swimmer in an infinite channel, in the limit of small rotational diffusivity, and find that the invariant density depends strongly on the swimmers precise shape and center of rotation. We also give a formula for the mean reversal time: the expected time taken for a swimmer to completely reverse direction in the channel. Using homogenization theory, we find an expression for the effective longitudinal diffusivity of a swimmer in the channel, and show that it is bounded by the mean reversal time.
Dynamic particle-scale numerical simulations are used to show that the shear thickening observed in dense colloidal, or Brownian, suspensions is of a similar nature to that observed in non-colloidal suspensions, i.e., a stress-induced transition from a flow of lubricated near-contacting particles to a flow of a frictionally contacting network of particles. Abrupt (or discontinuous) shear thickening is found to be a geometric rather than hydrodynamic phenomenon; it stems from the strong sensitivity of the jamming volume fraction to the nature of contact forces between suspended particles. The thickening obtained in a colloidal suspension of purely hard frictional spheres is qualitatively similar to experimental observations. However, the agreement cannot be made quantitative with only hydrodynamics, frictional contacts and Brownian forces. Therefore the role of a short-range repulsive potential mimicking the stabilization of actual suspensions on the thickening is studied. The effects of Brownian and repulsive forces on the onset stress can be combined in an additive manner. The simulations including Brownian and stabilizing forces show excellent agreement with experimental data for the viscosity $eta$ and the second normal stress difference $N_2$.
Particles suspended in a Newtonian fluid raise the viscosity and also generally give rise to a shear-rate dependent rheology. In particular, pronounced shear thickening may be observed at large solid volume fractions. In a recent article (R. Seto, R. Mari, J. F. Morris, and M. M. Denn., Phys. Rev. Lett., 111:218301, 2013) we have considered the minimum set of components to reproduce the experimentally observed shear thickening behavior, including Discontinuous Shear Thickening (DST). We have found frictional contact forces to be essential, and were able to reproduce the experimental behavior by a simulation including this physical ingredient along with viscous lubrication. In the present article, we thoroughly investigate the effect of friction and express it in the framework of the jamming transition. The viscosity divergence at the jamming transition has been a well known phenomenon in suspension rheology, as reflected in many empirical laws for the viscosity. Friction can affect this divergence, and in particular the jamming packing fraction is reduced if particles are frictional. Within the physical description proposed here, shear thickening is a direct consequence of this effect: as the shear rate increases, friction is increasingly incorporated as more contacts form, leading to a transition from a mostly frictionless to a mostly frictional rheology. This result is significant because it shifts the emphasis from lubrication hydrodynamics and detailed microscopic interactions to geometry and steric constraints close to the jamming transition.
We describe and summarize a class of minimal numerical models emerged from recent development of simulation methods for dense particle suspensions in overdamped linear flows. The main ingredients include (i) a frame-invariant, short-range lubrication model for spherical particles, and (ii) a soft-core, stick/slide frictional contact model activated when particles overlap. We implement a version of the model using a modified velocity-Verlet algorithm that explicitly solves the $N$-body dynamical system in $mathcal{O}(cN)$ operations, where $c$ is a kernel constant depending on the cutoff of particle interactions. The implementation is validated against literature results on jamming transition and shear thickening suspensions from 40% to 64% volume fractions. Potential strategies to extend the present methodology to non-spherical particles are also suggested for very concentrated suspensions.
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