Difference between revisions of "Periodic boundary conditions"

From SklogWiki
Jump to: navigation, search
m
m (Added a See also section)
Line 8: Line 8:
 
*[[Slab periodic boundary conditions | Slab]]
 
*[[Slab periodic boundary conditions | Slab]]
 
*[[Hexagonal prism periodic boundary conditions | Hexagonal prism]]
 
*[[Hexagonal prism periodic boundary conditions | Hexagonal prism]]
 +
==See also==
 +
*[[Finite size scaling]]
 +
*[[System-size dependence]]
 
==References==
 
==References==
 
<references/>
 
<references/>

Revision as of 14:40, 11 February 2010

A liquid, in the thermodynamic limit, would occupy an infinite volume. It is common experience that one can perfectly well obtain the thermodynamic properties of a material from a more modest sample. However, even a droplet has more atoms or molecules than one can possibly hope to introduce into ones computer simulation. Thus to simulate a bulk sample of liquid it is common practice to use a 'trick' known as periodic boundary conditions. If one has a cube of atoms/molecules, the molecule leaving one side enters on the diametrically opposite side. This is analogous to the arcade video game Asteriods [1], where one can imagine the action takes place on the surface of a torus. In general, a simulation box whose dimensions are several times the range of the interaction potential works well for equilibrium properties, although in the region of a phase transition, where long-range fluctuations play an important role, problems may arise.

See also

References

Related reading

External resources