Design of Copolymeric Materials

TL;DR

This paper presents a general method for designing copolymeric materials with specific structures, using theoretical models and algorithms to determine monomer sequences for desired morphologies, applicable to polymers and proteins.

Contribution

It introduces a novel, efficient algorithm for designing copolymer sequences to achieve targeted structures, extending to heteropolymers like proteins.

Findings

The method can design copolymers with specific morphologies.

An improved approximate algorithm is proposed for efficient sequence design.

The approach is applicable to both synthetic polymers and biological proteins.

Abstract

We devise a method for designing materials that will have some desired structural characteristics. We apply it to multiblock copolymers that have two different types of monomers, A and B. We show how to determine what sequence of A's and B's should be synthesised in order to give a particular structure and morphology. %For example in a melt of such %polymers, one may wish to engineer a body-centered %cubic structure. Using this method in conjunction with the theory of microphase separation developed by Leibler, we show it is possible to efficiently search for a desired morphology. The method is quite general and can be extended to design isolated heteropolymers, such as proteins, with desired structural characteristics. We show that by making certain approximations to the exact algorithm, a method recently proposed by Shakhnovich and Gutin is obtained. The problems with this method are discussed and we propose an improved approximate algorithm that is computationally efficient.