Molecular dynamics algorithm enforcing energy conservation for microcanonical simulations

Pertenece a la colección PC:SerieArticles

TÍTULO:

Molecular dynamics algorithm enforcing energy conservation for microcanonical simulations - PC:785

Handle:

Autor según el artículo:	Avalos, J.B. Salueña, C.
Año de publicación de la revista:	2014
ISSN:	2470-0053
DOI del artículo:	10.1103/PhysRevE.89.053314
Enlace a la fuente original:	http://journals.aps.org/pre/abstract/10.1103/PhysRevE.89.053314
Versión del articulo depositado:	info:eu-repo/semantics/publishedVersion
Acceso a la licencia de uso:	https://creativecommons.org/licenses/by/3.0/es/
Departamento:	Enginyeria Mecànica Enginyeria Química
URL Documento de licencia:	https://repositori.urv.cat/ca/proteccio-de-dades/
Entidad:	Universitat Rovira i Virgili.
Página inicial:	53314
Volumen de revista:	89

Busca tu registro en:

Título:	Molecular dynamics algorithm enforcing energy conservation for microcanonical simulations
Descripción:	10.1103/PhysRevE.89.053314 A reversible algorithm [enforced energy conservation (EEC)] that enforces total energy conservation for microcanonical simulations is presented. The key point is the introduction of the discrete-gradient method to define the forces from the conservative potentials, instead of the direct use of the force field at the actual position of the particle. We have studied the performance and accuracy of the EEC in two cases, namely Lennard-Jones fluid and a simple electrolyte model. Truncated potentials that usually induce inaccuracies in energy conservation are used. In particular, the reaction field approach is used in the latter. The EEC is able to preserve energy conservation for a long time, and, in addition, it performs better than the Verlet algorithm for these kinds of simulations.
Cobertura:	Anglès
Tipo:	Article info:eu-repo/semantics/publishedVersion
Coautor:	Enginyeria Mecànica Enginyeria Química Universitat Rovira i Virgili.
Materia:	2470-0053
Idioma:	en
Autor:	Avalos, J.B. Salueña, C.
Derechos:	info:eu-repo/semantics/openAccess
Fecha:	2014