On a Gamma-convergence analysis of a quasicontinuum method

Mathias Schäffner; Anja Schlömerkemper

Home/Archive/arXiv

arXiv · 1405.6122

On a Gamma-convergence analysis of a quasicontinuum method

Mathias Schäffner·Anja Schlömerkemper

View original source ↗Read source document ↗Export metadata ↓

Abstract

We investigate a quasicontinuum method by means of analytical tools. More precisely, we compare a discrete-to-continuum analysis of an atomistic one-dimensional model problem with a corresponding quasicontinuum model. We consider next and next-to-nearest neighbour interactions of Lennard-Jones type and focus on the so-called quasinonlocal quasicontinuum approximation. Our analysis, which applies $\Gamma$-convergence techniques, shows that, in an elastic setting, minimizers and the minimal energies of the fully atomistic problem and its related quasicontinuum approximation have the same limiting behaviour as the number of atoms tends to infinity. In case of fracture this is in general not true. It turns out that the choice of representative atoms in the quasicontinuum approximation has an impact on the fracture energy and on the location of fracture. We give sufficient conditions for the choice of representative atoms such that, also in case of fracture, the minimal energies of the fully atomistic energy and its quasicontinuum approximation coincide in the limit and such that the crack is located in the atomistic region of the quasicontinuum model as desired.

Explore related subjects

math.AP cs.NA math.NA

Keep this discovery

BibTeX RIS

Mathias Schäffner, Anja Schlömerkemper. 2014-05-23. On a Gamma-convergence analysis of a quasicontinuum method. https://arxiv.org/abs/1405.6122

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related papers

arXiv2026

Well-posedness of the two-dimensional unsteady Prandtl system in Sobolev space with degenerate critical points

This paper is devoted to the well-posedness of classical Prandtl equations in a finite order Sobolev space. For a initial data with degenerate critical points and general outflow, we obtain the local-in-time existence and uniqueness of the solution to the Prandtl equations in a Sobolev space, by introducing a new iteration scheme and linear cancelation. This result shows that Oleinik's monotonicity condition is not a necessary condition for the Prandtl equations to be well-posed in Sobolev spaces and provides evidence to demonstrate that zero shear stress does not necessarily lead to boundary layer separation in two-dimensional unsteady boundary layers.

math.AP↗

arXiv2026

Global existence and time decay for a bipolar Euler-Poisson system with one pressureless and undamped fluid

We study the Cauchy problem for a three-dimensional bipolar Euler--Poisson system in which one fluid is pressureless and undamped, while the other is subject to momentum relaxation. For sufficiently small smooth perturbations of a constant equilibrium, we prove the global existence and uniqueness of smooth solutions under an irrotationality assumption on the initial velocity of the pressureless fluid, together with algebraic time-decay estimates. The main difficulty is that the velocity of the pressureless fluid is dissipated only indirectly through the Poisson coupling, and this mechanism degenerates strongly at high frequencies, leading to a regularity-loss structure. We overcome this difficulty by combining refined Green-function estimates, a low--middle--high frequency decomposition, and high-order nonlinear energy estimates adapted to the asymmetric regularity hierarchy. The result establishes a global small-data theory for this asymmetric regime, in which pressure and damping are simultaneously absent from the same fluid.

math.AP↗

arXiv2026

Boundary layer of 2D Chemotaxis Navier-Stokes equations with logarithmic Sensitivity. II. viscous vanishing limit

This is the second part of a two-part work concerning boundary layer solutions to the coupled Chemotaxis-Navier-Stokes system in the two-dimensional half-space. In the present work, we address the convergence of boundary layer solutions to singular chemotaxis-fluid equations under slip boundary conditions with respect to the chemical diffusion-viscosity parameter $\varepsilon$ in the two-dimensional half-plane. More precisely, we show that the boundary layer for $\varepsilon>0$ (viscous convection coefficient) converges to the superposition of the outer layer (solution with $\varepsilon=0$) and the inner layer as $\varepsilon\rightarrow0$. The outer and inner profiles are explicitly derived as in the first part\cite{WWZ}. Furthermore, the well-posedness results of the coupled Chemotaxis-Navier-Stokes system in conormal Sobolev spaces will be presented in Appendix. They answer the question mentioned in the first part of the two-part work. This study could help the understanding of the chemotactic movement of aerobic bacteria to the water-air surface observed experimentally in fluids, and enrich the theoretical results of boundary layer in chemotactic fluid models.

math.AP↗