Following the formation of single-chain nanoparticles generated by interblock crosslinking within diblock copolymers: a Monte Carlo simulation study with adjustable interaction strength between the blocks

We investigated the folding and crosslinking of diblock copolymers with interblock-crosslinkable units in dilute solution. We used a bead-spring model for the polymer and Monte Carlo simulations for the crosslinking. At no and small interblock attractive interaction, the observed zipping between spatially proximate crosslinkers results in single-chain nanoparticles resembling expanded ladder-type polymers. Stronger attractive interactions between the different blocks lead to an enhanced internal confinement resulting in more compact, randomly crosslinked structures. The structural outcome of the “reactive” Monte Carlo (MC) simulations was also qualitatively recovered by applying “reactive” molecular dynamics (MD) simulations.