Artículo

On the centre of mass velocity in molecular dynamics simulations

Méndez Maldonado, G. A.

Facultad de Ciencias, UNAM, publicado en Revista Mexicana de Física ( (Revistas UNAM)

Licencia de uso

La titularidad de los derechos patrimoniales de esta obra pertenece a las instituciones editoras. Su uso se rige por una licencia Creative Commons BY-NC-ND 4.0 Internacional, https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode.es, fecha de asignación de la licencia 2012-05-09, para un uso diferente consultar al responsable jurídico del repositorio por medio de rmf@ciencias.unam.mx. Ver términos de la licencia

Procedencia del contenido

Entidad o dependencia
Facultad de Ciencias, UNAM
Revista
Revista Mexicana de Física
Repositorio
Revistas UNAM
Contacto
Revistas UNAM. Dirección General de Publicaciones y Fomento Editorial, UNAM en revistas@unam.mx

Cita

Méndez Maldonado, G. A. (2012). On the centre of mass velocity in molecular dynamics simulations. Revista Mexicana de Física; Vol 58, No 001. Recuperado de https://repositorio.unam.mx/contenidos/41753

Descripción del recurso

Autor(es)
Méndez Maldonado, G. A.
Tipo
Artículo de Investigación
Área del conocimiento
Físico Matemáticas y Ciencias de la Tierra
Título
On the centre of mass velocity in molecular dynamics simulations
Fecha
2012-05-09
Resumen
Molecular dynamics simulations are performed on a fluid at supercritical conditions to analyze the effect that the velocity of centre of mass (VCOM) of the system has on temperature and phase stability. Standard rescaling velocities and Nose-Hoover chains of thermostats methodś are used to carry out simulations on Square Well, Lennard-Jones and Soft Primitive potential models. Removing the VCOM at the beginning or during the simulation is not required for the Nose-Hoover chain of thermostats to keep the correct temperature of the system, however, it́ is fundamental to keep null the VCOM when the traditional rescaling velocity scheme is used. It is shown that if the VCOM is removed only at the beginning of the simulation the internal and external temperatures are not the same for very long simulations and the fluid becomes a solid. The temperatures and physical properties obtained using the Nose-Hoover chain method are the same as those obtained by removinǵ the VCOM during the simulation in the rescaling velocity procedure.
Tema
Molecular dynamics; scaling velocities; Nose-Hoover chains; centre of mass velocity
Idioma
eng
ISSN
2683-2224 (digital); 0035-001X (impresa)

Enlaces