A review of computational simulation methods for dynamic polymer melts

Abstract

Polymer melts are usually formed of long chains that cause entanglements, by which the polymeric chains do not cross each other. This factor affects the rheological properties of the polymer melts known as viscoelasticity. Nowadays, computer simulation’s methods are being used to study and predict viscoelasticity to bridge the gap between experimental and theoretical research. Additionally, it can simulate longer chains and larger time scales which in turn ease the study of dynamic properties of polymer chains. Nevertheless, some limitations such as the lack in microscopic details and the expensive computational time are present in the current computer simulations. Hence, this paper aims to provide an overview on several computational methods involved in the simulations of dynamic polymer melts. These methods were designed to improve the simulation efficiencies such as the computational time as well as preserving the properties of the polymer chains. The outcome of this paper is expected to introduce and clarify on some reliable methods with regard to the simulation of the dynamic polymer melts. Furthermore, these methods can be further improved by applying a hybrid approach in order to solve the issue of costly computational time.