Monte Carlo simulations of interfaces in polymer blends

TL;DR

This paper reviews recent Monte Carlo simulation studies of interfaces in polymer blends, focusing on techniques, data analysis, and the relationship between microscopic structure and thermodynamics.

Contribution

It introduces efficient simulation methods and analysis techniques for studying polymer interfaces, including capillary wave spectra and effective interaction parameters.

Findings

Analysis of capillary wave spectra for interface characterization

Relationship between microscopic structure and thermodynamic properties

Insights into wetting transitions and phase behavior in polymer blends

Abstract

We review recent simulation studies of interfaces between immiscible homopolymer phases. Special emphasis is given to the presentation of efficient simulation techniques and powerful methods of data analysis, such as the analysis of capillary wave spectra. Possible reasons for polymer incompatibility and ways to relate model dependent interaction parameters to an effective Flory Huggins parameter are discussed. Various interfaces are then considered and characterised with respect to their microscopic structure and thermodynamic properties. In particular, interfaces between homopolymers of equal or disparate stiffness are studied, interfaces containing diblock copolymers, and interfaces confined in thin films. The results are related to the phase behaviour of ternary homopolymer/copolymer systems, and to wetting transitions in thin films.