471502 Molecular Modeling of Nonionic Block Copolymer Micelles
Beyond temperature and pressure, microscopic qualities of a block copolymer micelle e.g. polydispersity and chain architecture, can also influence critical micelle concentration and even result in a complex structure. Linear tiblock copolymer in fact has a higher critical micelle concentration than cyclic triblock copolymer. Microscopic entropic effect is significant in self-assembly. Classical thermodynamics, however, fails to take into microscopic effects since it ignores molecular configurations nor variation in microscopic densities. iSAFT is a suitable theoretical model to study local density effect and chain connectivity. We used iSAFT and molecular simulation tool to explain synergistic effects of mixed micellization and polydispersity induced complex micellar structures. The iSAFT theory agrees well with molecular simulation results. With iSAFT, molecular simulation, and physical parameters obtained from bulk fluids, we believe this is a new trend towards quantitative modeling of block copolymer micelles and soft material.
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