Abstract
A coarse-grained Monte Carlo algorithm on a modified diamond lattice has been used to study the dependence of threading of cyclic poly(ethylene oxide) molecules by linear poly(ethylene oxide) chains in the melt on the mass fraction (Xc) and the size (Nc) of the cyclics. Both short-range interactions based on the rotational isomeric state model and long-range interactions from a discretized form of the Lennard-Jones (LJ) potential energy function are included. LJ parameters σ and e/kB of 3.76 A and 154 K, respectively, are estimated for the coarse-grained model. In addition, a method is presented for detecting threading of cyclics that have instantaneous conformations that significantly differ from a circle. The percentage of cyclic molecules threaded can be described as a linear function of Xc. When the cyclics consist of 10 or less coarse-grained monomer units, the percentage of cyclic molecules threaded falls to less than 1%, which suggests that spontaneous threading of cyclics smaller than 30-crown-10 ...
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