Alternating multiblock copolymers exhibiting protein-like transitions in selective solvents: A Monte Carlo study

作者：Woloszczuk S; Banaszak M^*; Knychala P; Lewandowski K; Radosz M

来源：Journal of Non-Crystalline Solids, 2008, 354(35-39): 4138-4142.

DOI：10.1016/j.jnoncrysol.2008.06.022

• modeling and simulation

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.

• 出版日期2008-10-1