Theory and Simulation of Multiphase Polymer Systems

TL;DR

This paper reviews the historical and current state of theoretical and simulation approaches to multiphase polymer systems, highlighting the development from classical theories to modern computational methods.

Contribution

It provides a comprehensive overview of both mature theoretical frameworks and the scattered, evolving simulation techniques up to 2008 in multiphase polymer systems.

Findings

Classical Flory-Huggins theory remains foundational

Simulations are limited by large molecule sizes and computational demands

The article compiles a representative list of simulation references up to 2008

Abstract

The theory of multiphase polymer systems has a venerable tradition. The 'classical' theory of polymer demixing, the Flory-Huggins theory, was developed already in the forties of the last century. It is still the starting point for most current approaches -- be they improved theories for polymer (im)miscibility that take into account the microscopic structure of blends more accurately, or sophisticated field theories that allow to study inhomogeneous multicomponent systems of polymers with arbitrary architectures in arbitrary geometries. In contrast, simulations of multiphase polymer systems are relatively young. They are still limited by the fact that one must simulate a large number of large molecules in order to obtain meaningful results. Both powerful computers and smart modeling and simulation approaches are necessary to overcome this problem. This article gives an overview over the state-of-the art in both areas, theory and simulation. While the theory has reached a fairly mature stage by now, and many aspects of it are covered in textbooks on polymer physics, the information on simulations is much more scattered. This is why some effort has been invested into putting together a representative list of references in this area (up to the year of 2008) -- which is of course still far from complete.