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| Molecular simulation often tries to approximate the [[thermodynamic limit]], in which the systems are very large. Since this is impossible to achieve computationally, a simulation cell must be employed. This cell being finite, it would appear that it must be bounded in some way. However, finiteness does not imply boundaries, as the circle demonstrates.
| | #REDIRECT[[Periodic boundary conditions]] |
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| Thus, periodic boundary conditions are typically employed for the simulations of bulk materials (either disordered, or crystalline, in which case the cell must be carefully chosen.) In [[confined systems]] periodicity is only required in some spacial dimensions. Sometimes non-periodic boundary conditions are nevertheless employed (Ref. 3).
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| ==List of periodic boundary conditions==
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| ===Cubic===
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| ===Orthorhombic===
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| ===Parallelepiped===
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| ===Truncated octahedral===
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| #[http://dx.doi.org/10.1080/08927029308022499 W. Smith; D. Fincham "The Ewald Sum in Truncated Octahedral and Rhombic Dodecahedral Boundary Conditions", Molecular Simulation '''10''' pp. 67-71 (1993)] | |
| ===Rhombic dodecahedral===
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| #[http://dx.doi.org/10.1080/08927029308022499 W. Smith; D. Fincham "The Ewald Sum in Truncated Octahedral and Rhombic Dodecahedral Boundary Conditions", Molecular Simulation '''10''' pp. 67-71 (1993)]
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| ===Slab===
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| ===Hexagonal prism===
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| ==References==
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| # [http://www.oup.com/uk/catalogue/?ci=9780198556459 M. P. Allen and D. J. Tildesley "Computer Simulation of Liquids", Oxford University Press (1989)] Section 1.5.2 (+computer codes on the [http://www.ccp5.ac.uk/librar.shtml CCP5 website])
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| # Daan Frenkel and Berend Smit "Understanding Molecular Simulation: From Algorithms to Applications", Second Edition pp. 32-35 (2002) ISBN 0-12-267351-4
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| #[http://dx.doi.org/10.1080/00268970600744768 Phil Attard "Non-periodic boundary conditions for molecular simulations of condensed matter", Molecular Physics '''104''' pp. 1951-1960 (2006)]
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| [[category: Computer simulation techniques]]
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