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...
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| Main Author: | |
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| Format: | Artículo de Investigación |
| Language: | English |
| Published: |
Sociedad Mexicana de Física, A.C.
2012
Universidad Nacional Autónoma de México; Facultad de Ciencias |
| Subjects: | |
| Online Access: | |
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| Summary: | 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. |
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