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A comparison of different methods for the calculation of the chemical potentials of polymer systems
Author(s) -
Kumar Sanat K.
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.19930650107
Subject(s) - chain (unit) , monte carlo method , statistical physics , physics , thermodynamics , mathematics , quantum mechanics , statistics
In an earlier publication we had presented a Monte Carlo method to calculate the incremental chemical potential between a chain of length v and one of length v +1 at any density. (Ref.9) In this paper we begin by formally proving that the chemical potential of a whole chain of length v can be obtained by sequentially summing the incremental chemical potentials of all chains whose lengths are smaller than v under the same conditions. We then compare the numerical value of chain chemical potentials computed in this fashion to those obtained by inserting whole chains into the simulation cell following the configurational bias procedure proposed by Smit and Frenkel. (Ref.5) It is found, for the two cases considered here, that the results obtained from the two different calculations agree within simulation uncertainty, thus verifying the validity of the proposed arguments.