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public 01:39:58

Stephen Teitel : Shear Banding, Discontinuous Shear Thickening, and Rheological Transitions in Athermally Sheared Frictionless Disks

  -   Nonlinear and Complex Systems ( 177 Views )

Simple models of classical particles, interacting via soft- or hard-core repulsive contact interactions, have been used to model a wide variety of granular and soft-matter materials, such as dry granular particles, foams, emulsions, non-Brownian suspensions, and colloids. Such materials display a variety of complex behaviors when in a state of steady shear driven flow. These include (i) Jamming: where the system transitions from a flowing liquid to a rigid but disordered solid as the particle packing increases; (ii) Shear Banding: where the system becomes spatially inhomogeneous, separating into distinct bands flowing at different sh ear strain rates; (iii) Discontinuous Shear Thickening: where the shear stress jumps discontinuously as the shear strain rate is increased. In this talk we will consider a simple numerical model of athermal soft-core interacting frictionless disks in steady state shear flow. We will show that the mechanism by which energy is dissipated plays a key role in determining the rheology of the system. For a model with a tangential viscous collisional dissipation, but no elastic friction, we will show that as the particle packing increases there is a sharp first order phase transition from a region of Bagnoldian rheology (stress ~ strain-rate^2) to a region of Newtonian rheology (stress ~ strain-rate), that takes place below the jamming transition. In a phase diagram of varying strain-rate and packing fraction (or strain-rate and pressure) this first order rheological phase transition manifests itself as a coexistence region, consisting of coexisting bands of Bagnoldian and Newtonian rheology in mechanical equilibrium with each other. Crossing this coexistence region by increasing the strain-rate at fixed packing, we find that discontinuous shear thickening can result if the strain-rate is varied too rapidly for the system to relax to the true shear-banded steady state. We thus demonstrate that the rheology of simply interacting sheared disks can be considerably more complex than previously realized, and our model suggests a simple mechanism for both the phenomena of shear banding and discontinuous shear thickening in spatially homogeneous systems, without the need to introduce elastic friction.

public 01:34:48

Alberto Teguia : TBA

  -   Undergraduate Seminars ( 257 Views )

public 01:34:55

Lin Lin : Elliptic preconditioner for accelerating the self consistent field iteration of Kohn-Sham density functional theory

  -   Applied Math and Analysis ( 127 Views )

Kohn-Sham density functional theory (KSDFT) is the most widely used electronic structure theory for molecules and condensed matter systems. Although KSDFT is often stated as a nonlinear eigenvalue problem, an alternative formulation of the problem, which is more convenient for understanding the convergence of numerical algorithms for solving this type of problem, is based on a nonlinear map known as the Kohn-Sham map. The solution to the KSDFT problem is a fixed point of this nonlinear map. The simplest way to solve the KSDFT problem is to apply a fixed point iteration to the nonlinear equation defined by the Kohn-Sham map. This is commonly known as the self-consistent field (SCF) iteration in the condensed matter physics and chemistry communities. However, this simple approach often fails to converge. The difficulty of reaching convergence can be seen from the analysis of the Jacobian matrix of the Kohn-Sham map, which we will present in this talk. The Jacobian matrix is directly related to the dielectric matrix or the linear response operator in the condense matter community. We will show the different behaviors of insulating and metallic systems in terms of the spectral property of the Jacobian matrix. A particularly difficult case for SCF iteration is systems with mixed insulating and metallic nature, such as metal padded with vacuum, or metallic slabs. We discuss how to use these properties to approximate the Jacobian matrix and to develop effective preconditioners to accelerate the convergence of the SCF iteration. In particular, we introduce a new technique called elliptic preconditioner, which unifies the treatment of large scale metallic and insulating systems at low temperature. Numerical results show that the elliptic preconditioner can effectively accelerate the SCF convergence of metallic systems, insulating systems, and systems of mixed metallic and insulating nature. (Joint work with Chao Yang)