On the centre of mass velocity in molecular dynamics simulations
Fuente:
Universidad Nacional Autónoma de México
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...
Salvato in:
| Autore principale: | |
|---|---|
| Natura: | Artículo de Investigación |
| Lingua: | inglese |
| Pubblicazione: |
Sociedad Mexicana de Física, A.C.
2012
Universidad Nacional Autónoma de México; Facultad de Ciencias |
| Soggetti: | |
| Accesso online: | |
| Tags: |
Aggiungi Tag
Nessun Tag, puoi essere il primo ad aggiungerne!!
|
| _version_ | 1877697784390352896 |
|---|---|
| author | Méndez Maldonado, G. A. |
| author_facet | Méndez Maldonado, G. A. |
| author_sort | Méndez Maldonado, G. A. |
| collection | Repositorio Institucional UNAM |
| description | 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. |
| format | Artículo de Investigación |
| id | unam-41753 |
| institution | Universidad Nacional Autónoma de México |
| language | English |
| publishDate | 2012 |
| publisher | Sociedad Mexicana de Física, A.C. Universidad Nacional Autónoma de México; Facultad de Ciencias |
| record_format | dspace |
| spelling | On the centre of mass velocity in molecular dynamics simulations Méndez Maldonado, G. A. Físico Matemáticas y Ciencias de la Tierra Molecular dynamics scaling velocities Nose-Hoover chains centre of mass velocity Procedencia: Universidad Nacional Autónoma de México Repositorio Institucional de la UNAM: https://repositorio.unam.mx/ 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. Sociedad Mexicana de Física, A.C. Universidad Nacional Autónoma de México; Facultad de Ciencias 2012-05-09 Text Artículo de Investigación application/pdf Cita bibliográfica: 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 http://revistas.unam.mx/index.php/rmf/article/view/31815 ISSN: 2683-2224 (digital); 0035-001X (impresa) https://repositorio.unam.mx/contenidos/41753 eng Revista Mexicana de Física; Vol 58, No 001 (2012) http://revistas.unam.mx/index.php/rmf Nivel de acceso: Público 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 |
| spellingShingle | On the centre of mass velocity in molecular dynamics simulations Méndez Maldonado, G. A. Físico Matemáticas y Ciencias de la Tierra Molecular dynamics scaling velocities Nose-Hoover chains centre of mass velocity |
| title | On the centre of mass velocity in molecular dynamics simulations |
| title_full | On the centre of mass velocity in molecular dynamics simulations |
| title_fullStr | On the centre of mass velocity in molecular dynamics simulations |
| title_full_unstemmed | On the centre of mass velocity in molecular dynamics simulations |
| title_short | On the centre of mass velocity in molecular dynamics simulations |
| title_sort | on the centre of mass velocity in molecular dynamics simulations |
| topic | Físico Matemáticas y Ciencias de la Tierra Molecular dynamics scaling velocities Nose-Hoover chains centre of mass velocity |
| topic_facet | Físico Matemáticas y Ciencias de la Tierra Molecular dynamics scaling velocities Nose-Hoover chains centre of mass velocity |
| url | https://repositorio.unam.mx/contenidos/41753 |