Theta-Temperature Depression in 2-catenane Polymer Investigated by Simulation

Recent studies have shown that a ring polymer in solution exhibits a lower theta temperature than its linear analog because of topological effect. We have investigated the effect of having two rings in the theta temperature of 2-catenane polymer, a molecular architecture consisting of two mechanically interlocked ring polymers. The mechanical bonds in catenated polymer brings extra rotational freedoms to the chain which could result in several unique properties of the polymer. The theta temperature is expected to be depressed more in catenated polymers. Nevertheless, to the best of our knowledge, this hypothesis has not been thoroughly examined through simulation or experiment. Using coarse-grained Molecular Dynamics Simulation, we have investigated the solution properties of 2-catenane polymer and compared it with that of trivial ring polymer and linear polymer. The theta temperature depression of 2-catenane is confirmed from our simulation.

This work was supported by NSF DMR 2114640