A Self-Consistent Field Theory Formalism for Sequence-Defined Polymers

Sequence-defined polymers open up a high-dimensional space for molecular self-assembly and material design, requiring more advanced tools for exploration of this space. Here, classical self-consistent field theory (SCFT) is extended to sequence-defined polymers; this new formalism uses a set of four-dimensional fields and a set of descriptor functions representing the polymer sequence. The self-consistent equations resulting from this formalism are invariant to sequence complexity. Its computational cost is shown to be a factor N s (number of points used to discretize the polymer contour length) more expensive than the current SCFT formalism. A variety of copolymers of varying complexity are simulated with the new sequence SCFT formalism and are shown to match literature results. Additionally, sequence SCFT is shown to enable a method of investigating the configurational distribution of polymer chains which make up a phase-separated structure. The ease at which this new formalism handles complex polymer sequences will enable new discoveries of design rules governing sequence-controlled polymer properties.