Pivot-coupled grand canonical Monte Carlo method for ring simulations

Kindt, James T.
April 2002
Journal of Chemical Physics;4/15/2002, Vol. 116 Issue 15, p6817
Academic Journal
A new method is presented for the simulation of an ensemble of polymer rings of variable size at fixed monomer chemical potential. Called pivot-coupled grand canonical Monte Carlo (PC-GCMC), it is based on the directed addition or removal of a monomer to or from a ring, coupled to the pivot of a section of the ring to maintain the ring’s continuity. Application of PC-GCMC to single, isolated rings yields the free energy of the ring polymer as a function of number of monomers, information useful in determining equilibrium constants for polymer cyclization. Ring closure probabilities (“J-factors”) for flexible and semiflexible polymers, both ideal and self-avoiding, in two and three dimensions are obtained in close agreement with available results from theory and other simulation methods. New results are obtained for two-dimensional semiflexible polygons. Potential applications of the method to simulations of ring-forming equilibrium polymers, disklike micelles, and self-assembling polymer loops are discussed. © 2002 American Institute of Physics.


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