Abstract
A method is proposed for calculating the partition function Z( r) of a chain on a diamond-type lattice on the basis of the Monte Carlo algorithm for simulating a chain ‘from point to point’ with allowance made for the statistical weight factor of the conformation. The free energy is calculated for chains with the parameters of polyethylene, polytetrafluoroethylene, polyoxymethylene and poly(ethylene oxide), within a wide range of elongations for various chain lengths and temperatures. Allowance is made for the effect of the limiting planes on the free energy, which is characteristic for chains in amorphous regions of semicrystalline polymers. The accuracy of the proposed method is shown to rise with increasing elongations and decreasing chain lengths. A simple analytical approximation of the free chain energy is proposed for all the polymers examined.
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