We review the latest developments in computational methods for direct simulation of fully
fluctuating field theories of polymeric assemblies. In this context, we describe a newly …

The discovery of the Frank–Kasper σ phase in diblock copolymer and tetrablock terpolymer
melts catalyzed a renewed interest over the past decade in understanding particle-forming …

The Kremer–Grest (KG) polymer model is a standard model for studying generic polymer
properties in molecular dynamics simulations. It owes its popularity to its simplicity and …

Polymer materials are multiscale systems by definition. Already the description of a single
macromolecule involves a multitude of scales, and cooperative processes in polymer …

Field-theoretic simulations (FTS) provide an efficient technique for investigating fluctuation
effects in block copolymer melts with numerous advantages over traditional particle-based …

This perspective addresses the development of polymer field theory for predicting the
equilibrium phase behavior of block polymer melts. The approach is tailored to the high …

We study transport of penetrants through nanoscale morphologies motivated by common
block copolymer morphologies, using confined random walks and coarse-grained …

Simulations of five different coarse-grained models of symmetric diblock copolymers are
compared to demonstrate a universal (ie, model-independent) dependence of the free …

We present a simulation study of how properties of symmetric diblock copolymers depend
on the invariant degree of polymerization N̅, focusing on the vicinity of the order–disorder …

This paper improves upon a standard method of determining the Flory–Huggins χ
parameter, whereby experimental order–disorder transitions (ODTs) of symmetric diblock …