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Scanning simulation procedures for calculation of the entropy, the pressure and the chemical potential of many‐chain systems
Author(s) -
Meirovitch Hagai
Publication year - 1993
Publication title -
makromolekulare chemie. macromolecular symposia
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.257
H-Index - 76
eISSN - 1521-3900
pISSN - 0258-0322
DOI - 10.1002/masy.19930650105
Subject(s) - statistical physics , entropy (arrow of time) , thermodynamics , thermodynamic integration , mathematics , chemistry , physics , molecular dynamics , computational chemistry
Using the scanning and the hypothetical scanning methods we study a system of many chains with excluded volume contained in a “box” on a square lattice. With these methods the sampling probability P of a configuration can be calculated and therefore the entropy S is known ( S ∼ ln P ) without the need to resort to thermodynamic integration. Thus, the pressure and the chemical potential can be calculated with high accuracy directly from the entropy using standard thermodynamic relations. The computer simulation results are compared to the approximate theories of Flory, Huggins, Miller and Guggenheim and to the recent improved theories of Freed and co‐workers.