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Size-effects on simulations in the grand canonical ensemble

✍ Scribed by Neville G. Parsonage

Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
452 KB
Volume
127
Category
Article
ISSN
0009-2614

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✦ Synopsis

Results are presented for the effect of periodic boundary conditions on predictions made using the grand canonical ensemble for systems of limited size. A Monte Carlo study of a realistic gas-solid adsorption model and an exact study of the Tonks gas both show that it is necessary for the minor dimension of the replicated system to be 50 or greater if errors in the partition function equivalent to 6~ > 0.2kT are to be avoided. The heat capacity C,, has similar requirements.

However, for quantities such as the isosteric heat of adsorption, (N) and (U), even a dimension as small as 30 does not lead to serious errors. An examination is presented of possible implications for studies of phase changes.

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