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