Process-directed Self-assembly of Block Copolymers: Theories and Computer Simulations

doi:10.1007/s40242-026-6124-y

Abstract

Abstract: processes that can reproducibly direct the kinetics of structure formation ensuing from an unstable state, generated by rapidly altering the thermodynamic parameter(s) of system, into a desired, metastable state. Compared with the strategy that focuses on the alleviation of the packing frustration of desired, metastable states by fine-tuning the chain architecture of the block copolymer or blending and therefore makes them thermodynamically stable, it is particularly suitable for the fabrication of desired, metastable states with high packing frustration, which is very hard to release. Moreover, this strategy also provides ample opportunities for the explorations on the symmetry-conserving and symmetry-altering phenomena during the kinetics of structure formation. This review mainly focuses on the theories and particle-based simulations that can be used to explore the process-directed self-assembly of block copolymers. Several representative results, which are obtained by both theories and particle-based simulations using the alchemical transformation and fast, isotropic pressure quench, respectively, to generate the unstable states as the starting points, are reviewed as well to highlight the efficiency of such a strategy as well as the symmetry-conserving and symmetry-altering phenomena during the kinetics of structure formation. The challenges encountered currently are also briefly discussed.

Key words: Block copolymer, Free-energy landscape, Process-directed self-assembly, Theory, Computer simulation

SUN Dewen, AN Lijia. Process-directed Self-assembly of Block Copolymers: Theories and Computer Simulations[J]. Chemical Research in Chinese Universities, 2026, 42(4): 1124-1147.

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