Field-Theoretic Simulations for Block Copolymer Melts Using the Partial Saddle-Point Approximation

Field-theoretic simulations (FTS) provide an efficient technique for investigating fluctuation effects in block copolymer melts with numerous advantages over traditional particle-based simulations. For systems involving two components (i.e., A and B), the field-based Hamiltonian, Hf[W−,W+], depends on a composition field, W−(r), that controls the segregation of the unlike components and a pressure field, W+(r), that enforces incompressibility. This review introduces researchers to a promising variant of FTS, in which W−(r) fluctuates while W+(r) tracks its mean-field value. The method is described in detail for melts of AB diblock copolymer, covering its theoretical foundation through to its numerical implementation. We then illustrate its application for neat AB diblock copolymer melts, as well as ternary blends of AB diblock copolymer with its A- and B-type parent homopolymers. The review concludes by discussing the future outlook. To help researchers adopt the method, open-source code is provided that can be run on either central processing units (CPUs) or graphics processing units (GPUs).

Microphase separation in helix-coil block copolymer melts: computer simulation

By means of molecular dynamics simulation, the process of the microphase separation in the melts of diblock helix-coil copolymers comprising a flexible and a helical block was studied. The resulting...

Photo-induced bond breaking during phase separation kinetics of block copolymer melts: a dissipative particle dynamics study

We studied phase separation kinetics of block copolymer melts while passing them through alternate photo-induced bond breaking (on) and recombination (off) reaction cycles, and discussed its effect on evolution morphologies, scaling functions, and length.

Microphase separation in the melts of diblock copolymers with amphiphilic blocks

Amphiphilic polymer blocks can envelop the domains of major non-amphiphilic blocks in diblock copolymer melts: a theoretical study.