Computational field theory of polymers: opportunities and challenges

Abstract

This article highlights my group's recent progress in developing a new class of computer simulation tools for studying the equilibrium self-assembly and thermodynamic properties of complex polymeric fluids. Our approach utilizes well known formal methods for converting “particle-based” statistical mechanical models of fluids into field theories, but builds on the formalism to develop practical strategies for conducting numerical simulations. This field-theoretic simulation (FTS) approach has the advantage of being efficient in treating polymeric fluids at high density and high molecular weight, unlike conventional simulation methods. I report on recent advances in the methodology and emerging applications, as well as challenges for the future.