Search results for "Boundary conditions"
showing 10 items of 97 documents
Electronic structure trends of Möbius graphene nanoribbons from minimal-cell simulations
2014
Investigating topological effects in materials requires often the modeling of material systems as a whole. Such modeling restricts system sizes, and makes it hard to extract systematic trends. Here, we investigate the effect of M\"obius topology in the electronic structures of armchair graphene nanoribbons. Using density-functional tight-binding method and minimum-cell simulations through revised periodic boundary conditions, we extract electronic trends merely by changing cells' symmetry operations and respective quantum number samplings. It turns out that for a minimum cell calculation, once geometric and magnetic contributions are ignored, the effect of the global topology is unexpectedl…
Multiscale modeling of polycrystalline materials: A boundary element approach to material degradation and fracture
2015
Abstract In this work, a two-scale approach to degradation and failure in polycrystalline materials is proposed. The formulation involves the engineering component level (macro-scale) and the material grain level (micro-scale). The macro-continuum is modeled using a three-dimensional boundary element formulation in which the presence of damage is formulated through an initial stress approach to account for the local softening in the neighborhood of points experiencing degradation at the micro-scale. The microscopic degradation is explicitly modeled by associating Representative Volume Elements (RVEs) to relevant points of the macro continuum, for representing the polycrystalline microstruct…
Answering Schrödinger's "What Is Life?"
2020
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Effective pair potential between charged nanoparticles at high volume fractions
2017
Simulations of charged colloidal dispersions are technically challenging. One possible workaround consists in reducing the system to the colloids only, whose interactions are described through an effective pair potential, wf. Still, the determination of wf is difficult mainly because it depends on the colloidal density, ϕ. Here we propose to calculate wf from simulations of a pair of colloids placed in a cubic box with periodic boundary conditions. The variation in ϕ is mimicked by an appropriate change in the concentration of counterions neutralized by an homogeneous background charge. The method is tested at the level of the primitive model. A good description of the structure of the coll…
Structure of bottle-brush polymers in solution: A Monte Carlo test of models for the scattering function
2008
Extensive Monte Carlo results are presented for a lattice model of a bottle-brush polymer under good solvent or Theta solvent conditions. Varying the side chain length, backbone length, and the grafting density for a rigid straight backbone, both radial density profiles of monomers and side chain ends are obtained, as well as structure factors describing the scattering from a single side chain and from the total bottle-brush polymer. To describe the structure in the interior of a very long bottle-brush, a periodic boundary condition in the direction along the backbone is used, and to describe effects due to the finiteness of the backbone length, a second set of simulations with free ends of…
Optimal control in models with conductive‐radiative heat transfer
2003
In this paper an optimal control problem for the elliptic boundary value problem with nonlocal boundary conditions is considered. It is shown that the weak solutions of the boundary value problem depend smoothly on the control parameter and that the cost functional of the optimal control problem is Frechet differentiable with respect to the control parameter. Optimalus valdymas modeliuose su laidžiu-radioaktyviu šilumos pernešimu Santrauka Darbe nagrinejamas nelokalaus kraštinio uždavinio optimalaus valdymo uždavinys. Parodyta, kad silpnasis kraštinio uždavinio sprendinys tolydžiai priklauso nuo valdomojo parametro, taigi, optimalaus valdymo tikslo funkcija yra diferencijuojama Freše prasme…
Finite element approximation for a div-rot system with mixed boundary conditions in non-smooth plane domains
1984
The authors examine a finite element method for the numerical approximation of the solution to a div-rot system with mixed boundary conditions in bounded plane domains with piecewise smooth boundary. The solvability of the system both in an infinite and finite dimensional formulation is proved. Piecewise linear element fields with pointwise boundary conditions are used and their approximation properties are studied. Numerical examples indicating the accuracy of the method are given. peerReviewed
A fast Fourier transform based direct solver for the Helmholtz problem
2018
This article is devoted to the efficient numerical solution of the Helmholtz equation in a two‐ or three‐dimensional (2D or 3D) rectangular domain with an absorbing boundary condition (ABC). The Helmholtz problem is discretized by standard bilinear and trilinear finite elements on an orthogonal mesh yielding a separable system of linear equations. The main key to high performance is to employ the fast Fourier transform (FFT) within a fast direct solver to solve the large separable systems. The computational complexity of the proposed FFT‐based direct solver is O(N log N) operations. Numerical results for both 2D and 3D problems are presented confirming the efficiency of the method discussed…
Boundary value problem with integral condition for a Blasius type equation
2016
The steady motion in the boundary layer along a thin flat plate, which is immersed at zero incidence in a uniform stream with constant velocity, can be described in terms of the solution of the differential equation x'''= -xx'', which satisfies the boundary conditions x(0) = x'(0) = 0, x'(∞) = 1. The author investigates the generalized boundary value problem consisting of the nonlinear third-order differential equation x''' = -trx|x|q-1x'' subject to the integral boundary conditions x(0) = x'(0) = 0, x'(∞) = λ∫0ξx(s) ds, where 0 0 is a parameter. Results on the existence and uniqueness of solutions to boundary value problem are established. An illustrative example is provided.
Dynamic tuning of the director field in liquid crystal shells using block copolymers
2020
When an orientationally ordered system, like a nematic liquid crystal (LC), is confined on a self-closing spherical shell, topological constraints arise with intriguing consequences that depend critically on how the LC is aligned in the shell. We demonstrate reversible dynamic tuning of the alignment, and thereby the topology, of nematic LC shells stabilized by the nonionic amphiphilic block copolymer Pluronic F127. Deep in the nematic phase, the director (the average molecule orientation) is tangential to the interface, but upon approaching the temperature TNI of the nematic– isotropic transition, the director realigns to normal. We link this to a delicate interplay between an interfacial …