Investigation of intrinsic characteristics of polymer blends via molecular simulation: a review

Abstract

Computer simulation and modeling have proven to be powerful tools in the fields of engineering and polymer science. These computational methods not only enable us to verify experimentally observed behaviors, but also provide answers to unsolved phenomena. This review addresses the current status and trends of computational and theoretical studies in polymer blends. We briefly discuss the fundamental aspects of polymer blends, including experimental observations, theories, and a variety of molecular simulations and models for mixtures of two or more polymeric materials. In particular, this study deals with the description of coarse-grained techniques that can offer perspectives into the collective behavior and properties of complicated systems. Additionally, a detailed analysis of their structural, rheological, and mechanical properties via computation is also examined. Lastly, we summarize important findings and highlight points to be carefully considered in modeling polymer blends system accompanied by an outlook on the extension of current studies to complicated systems of many blending types.