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We perform off-lattice Monte Carlo simulations for multiblock chains, ( 5 A - 5 B ) n , with n = 10 , 20 , 30 , 40 , 50 , and 60 , in an implicit selective solvent, using a discontinuous square-well potential. We present selected thermodynamic and structural properties as a function of the reduced temperature, such as the reduced energy per segment, the reduced heat capacity, and the mean-squared radius of gyration. We observe that the collapse-driven self-assembled structure is not spherical above certain value of chain length, N, and develops a non-spherical globular structure with multiple cores.

We present a lattice Monte Carlo study of a series of block copolymer chains in selective solvents of varying quality, first using a diblock chain of the length of N = 32 with a 16–16 microarchitecture, and then – two multiblock chains of N = 64 and N = 128 , with ( 8 – 8 ) 4 and ( 16 – 16 ) 4 microarchitectures, respectively. We report a variety of thermodynamic and structural properties, such as energy, specific heat, end-to-end distance and radius of gyration both for the whole chain and for individual blocks. The simulations have demonstrated that a multiblock copolymer in a selective solvent exhibits protein-like behavior undergoing a two-step transition, first from a swollen state to a secondary ‘pearl-necklace’ state and then to a tertiary super-globular state as the solvent quality decreases, i.e. upon cooling. We have found that mean-squared end-to-end distances of multiblock chains decrease as the temperature is reduced, as expected.