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Polymer conformations through 'wiggling'

1985; Institute of Physics; Volume: 18; Issue: 13 Linguagem: Inglês

10.1088/0305-4470/18/13/037

1361-6447

B MacDonald, N Jan, Dan Hunter, Michael Steinitz,

Polymer crystallization and properties

A new Monte Carlo method is proposed which allows for the efficient generation of equilibrium conformations of polymer chains in two and three dimensions. The method treats each site (monomer) as a potential pivot around which a new conformation may be generated by rotating a portion of the chain. The method does not suffer from the severe attrition associated with the simple sampling of self-avoiding walks and may be extended to treat the interacting polymer chain. The authors find in two dimensions that nu =0.748+or-0.005 (exact=0.750) and in three dimensions nu =0.595+or-0.005 (series expansion and renormalisation group predict nu approximately 0.588). The end-end distances calculated for shorter chains are in good agreement with the exact values from enumeration techniques.