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Finite element discretization of non-linear diffusion equations with thermal fluctuations.
de la Torre, J A; Español, Pep; Donev, Aleksandar.
Afiliação
  • de la Torre JA; Departamento de Física Fundamental, UNED, Apartado 60141, 28080 Madrid, Spain.
  • Español P; Departamento de Física Fundamental, UNED, Apartado 60141, 28080 Madrid, Spain.
  • Donev A; Courant Institute of Mathematical Sciences, New York University, 251 Mercer Street, New York, New York 10012, USA.
J Chem Phys ; 142(9): 094115, 2015 Mar 07.
Article em En | MEDLINE | ID: mdl-25747069
We present a finite element discretization of a non-linear diffusion equation used in the field of critical phenomena and, more recently, in the context of dynamic density functional theory. The discretized equation preserves the structure of the continuum equation. Specifically, it conserves the total number of particles and fulfills an H-theorem as the original partial differential equation. The discretization proposed suggests a particular definition of the discrete hydrodynamic variables in microscopic terms. These variables are then used to obtain, with the theory of coarse-graining, their dynamic equations for both averages and fluctuations. The hydrodynamic variables defined in this way lead to microscopically derived hydrodynamic equations that have a natural interpretation in terms of discretization of continuum equations. Also, the theory of coarse-graining allows to discuss the introduction of thermal fluctuations in a physically sensible way. The methodology proposed for the introduction of thermal fluctuations in finite element methods is general and valid for both regular and irregular grids in arbitrary dimensions. We focus here on simulations of the Ginzburg-Landau free energy functional using both regular and irregular 1D grids. Convergence of the numerical results is obtained for the static and dynamic structure factors as the resolution of the grid is increased.

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Chem Phys Ano de publicação: 2015 Tipo de documento: Article País de afiliação: Espanha País de publicação: Estados Unidos

Texto completo: 1 Coleções: 01-internacional Base de dados: MEDLINE Idioma: En Revista: J Chem Phys Ano de publicação: 2015 Tipo de documento: Article País de afiliação: Espanha País de publicação: Estados Unidos