Ring comb copolymer brushes

Abstract

The equilibrium conformations of isolated comb copolymer ring molecules in an athermal solution are investigated by off-lattice Monte Carlo simulations. The molecules considered consist of a closed flexible backbone densely grafted with flexible or rigid side chains. The study focuses on the influence of the length of the side chains on the conformational behavior. As a function of the side chain length the structure gradually stiffens until the size of the side chains approaches the diameter of the ring. Longer side chains do not influence the backbone conformation any further. The results are compared with the large body of knowledge available for linear cylindrical comb copolymer brushes.

Spontaneous Curvature of Comb Copolymers Strongly Adsorbed at a Flat Interface: A Computer Simulation Study

“…However, for an object that is either nonpersistent or involves not only a persistent mechanism, such as in the case of spontaneous curvature, the plot will not exhibit linear behavior. 39 The track of a Brownian particle simulates a linear polymer. 40,41 Therefore, the two-point probability distribution satisfies a Fokker-Planck equation.…”

“…In other words, a plot of the logarithm of 〈cos θ( s )〉 vs s should yield a straight line with a slope equal to minus the inverse of the persistence length. However, for an object that is either nonpersistent or involves not only a persistent mechanism, such as in the case of spontaneous curvature, the plot will not exhibit linear behavior …”

Bridging Simulation Length Scales of Bottlebrush Polymers Using a Wormlike Cylinder Model

“…This is particularly prevalent in the simulation literature, with a wide range of simulation models to try to capture the conformational properties of bottlebrush polymers. Efforts include Monte Carlo (MC) simulations (both lattice-based and off-lattice − ), bond fluctuation models, − cellular automaton models, molecular dynamics (MD) models, ,− and Brownian dynamics (BD) models . In addition, numerical theory such as self-consistent field theory , and polymer reference interaction site model (PRISM) theory have also been used to capture the conformational attributes of bottlebrush polymers.…”

Amphiphilic Sun-Shaped Polymers by Grafting Macrocyclic Copolyesters with PEO

“…6,[10][11][12][13][14] According to Monte Carlo simulations, conformation of macrocycles should be modified by the side-chain grafting. 15 Clearly, this topic is basically unexplored and needs synthesis of model compounds for understanding and exploiting the impact of quite unusual architectures on the solution and bulk properties.…”

“…Very recently, an amphiphic sun-shaped copolymer [(cyclic PEO)- graft -PS, where PEO and PS stand for poly(ethylene oxide) and polystyrene, respectively] was synthesized by combination of anionic ring-opening polymerization and nitroxide-mediated radical polymerization . Synthesis of tadpole-shaped polymers has been reported, thus macrocycles with either one − or two side chains. ,− According to Monte Carlo simulations, conformation of macrocycles should be modified by the side-chain grafting . Clearly, this topic is basically unexplored and needs synthesis of model compounds for understanding and exploiting the impact of quite unusual architectures on the solution and bulk properties.…”