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Molecular Simulation in the Canonical Ensemble and Beyond

Zhidong Jia, Ben Leimkuhler (2007)

ESAIM: Mathematical Modelling and Numerical Analysis

In this paper, we discuss advanced thermostatting techniques for sampling molecular systems in the canonical ensemble. We first survey work on dynamical thermostatting methods, including the Nosé-Poincaré method, and generalized bath methods which introduce a more complicated extended model to obtain better ergodicity. We describe a general controlled temperature model, projective thermostatting molecular dynamics (PTMD) and demonstrate that it flexibly accommodates existing alternative thermostatting...

Motion of spirals by crystalline curvature

Hitoshi Imai, Naoyuki Ishimura, TaKeo Ushijima (2010)

ESAIM: Mathematical Modelling and Numerical Analysis

Modern physics theories claim that the dynamics of interfaces between the two-phase is described by the evolution equations involving the curvature and various kinematic energies. We consider the motion of spiral-shaped polygonal curves by its crystalline curvature, which deserves a mathematical model of real crystals. Exploiting the comparison principle, we show the local existence and uniqueness of the solution.

Motion of spiral-shaped polygonal curves by nonlinear crystalline motion with a rotating tip motion

Tetsuya Ishiwata (2015)

Mathematica Bohemica

We consider a motion of spiral-shaped piecewise linear curves governed by a crystalline curvature flow with a driving force and a tip motion which is a simple model of a step motion of a crystal surface. We extend our previous result on global existence of a spiral-shaped solution to a linear crystalline motion for a power type nonlinear crystalline motion with a given rotating tip motion. We show that self-intersection of the solution curves never occurs and also show that facet extinction never...

Multi-phase structural optimization via a level set method

G. Allaire, C. Dapogny, G. Delgado, G. Michailidis (2014)

ESAIM: Control, Optimisation and Calculus of Variations

We consider the optimal distribution of several elastic materials in a fixed working domain. In order to optimize both the geometry and topology of the mixture we rely on the level set method for the description of the interfaces between the different phases. We discuss various approaches, based on Hadamard method of boundary variations, for computing shape derivatives which are the key ingredients for a steepest descent algorithm. The shape gradient obtained for a sharp interface involves jump...

Multipolar viscoelastic materials and the symmetry of the coefficients of viscosity

Miroslav Šilhavý (1992)

Applications of Mathematics

The integral constitutive equations of a multipolar viscoelastic material are analyzed from the thermodynamic point of view. They are shown to be approximated by those of the differential-type viscous materials when the processes are slow. As a consequence of the thermodynamic compatibility of the viscoelastic model, the coefficients of viscosity of the approximate viscous model are shown to have an Onsager-type symmetry. This symmetry was employed earlier in the proof of the existence of solutions...

Multiscale expansion and numerical approximation for surface defects⋆

V. Bonnaillie-Noël, D. Brancherie, M. Dambrine, F. Hérau, S. Tordeux, G. Vial (2011)

ESAIM: Proceedings

This paper is a survey of articles [5, 6, 8, 9, 13, 17, 18]. We are interested in the influence of small geometrical perturbations on the solution of elliptic problems. The cases of a single inclusion or several well-separated inclusions have been deeply studied. We recall here techniques to construct an asymptotic expansion. Then we consider moderately close inclusions, i.e. the distance between the inclusions tends to zero more slowly than their characteristic size. We provide a complete asymptotic...

Multiscale finite element coarse spaces for the application to linear elasticity

Marco Buck, Oleg Iliev, Heiko Andrä (2013)

Open Mathematics

We extend the multiscale finite element method (MsFEM) as formulated by Hou and Wu in [Hou T.Y., Wu X.-H., A multiscale finite element method for elliptic problems in composite materials and porous media, J. Comput. Phys., 1997, 134(1), 169–189] to the PDE system of linear elasticity. The application, motivated by the multiscale analysis of highly heterogeneous composite materials, is twofold. Resolving the heterogeneities on the finest scale, we utilize the linear MsFEM basis for the construction...

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