Sequence-Defined Pareto Frontier of a Copolymer Structure

The correlations between the sequence of monomers in a macromolecule and its three-dimensional (3D) structure is a grand challenge in polymer science. The properties and functions of macromolecules depend on their 3D shape that has appeared to be dictated by their monomer sequence. However, progress towards understanding sequence–structure–property correlations is slow because it is almost impossible to characterize an astronomically large number of possible sequences of a copolymer using traditional experimental and simulation methods.

To address this problem, we combine evolutionary computing and coarse-grained molecular dynamics (CGMD) simulation to study the sequence–structure correlations of a model AB-type copolymer in solution, and assess the impact of sequence on packing density in its bulk phase. The CGMD-based evolutionary algorithm screens the sequence space of a single-chain copolymer efficiently and identifies a wide range of single-molecule structures, including extremal radii of gyration, and is used to estimate the Pareto front of the structure-space of a binary copolymer as a function of its composition. The work highlights opportunities for sequence-specific control of macromolecular structure in designing target materials.

Recommended citation: A. A. Bale, S.M.B Gautham, and T. K. Patra (2022) “Sequence-defined Pareto frontier of a copolymer structure” Journal of Polymer Science, 60(14), 2100-2113.