The new algorithm for the Monte Carlo simulations of polymer lattice chains was developed. The model chains were constructed on a simple cubic lattice. The simulations were carried out on chains with and without excluded volume effect using the Metropolis scheme. The basic concept of the new algorithm is the multi-bond modification of the chain conformation instead of applying the classical set of elementary micromodifications. The correctness of the algorithm was verified by studying both static and dynamic properties of the chains. The new algorithm was found to be 3 to 8 times faster than the classical one.
The new multibond algorithm for the Monte Carlo simulations of polymers developed for an isolated chain was extended for the case of dense polymer melts. Polymer chains were confined to a simple cubic lattice with excluded volume and no attractive interactions (good solvent conditions). The simulations were carried out by the means of the classical Metropolis scheme. The algorithm was verified by the analysis of static and dynamic properties of polymer melts. The dependence of the longest relaxation time and the self-diffusion coefficient on the chain length and the polymer concentration was discussed and the proper scaling laws were formulated. The number of entanglements, their distribution, and lifetimes were determined for different chain lengths and melt concentrations using the new algorithm.
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