Abstract
Flow-induced crystallization in polymers is an important problem in both fundamental polymer science and industrial polymer processing. The key process of flow-induced nucleation occurs on a very rapid time scale and on a highly localized lengthscale and so is extremely difficult to observe directly in experiments. However, recent advances in molecular dynamics (MD) simulations mean that flow-induced nucleation can be simulated at an achievable computational cost. Such studies offer unrivalled time and lengthscale resolution of the nucleation process. Nevertheless, the computational cost of MD places considerable constraints on the range of molecular weights, temperature, and polydispersity that can be studied. In this review, I will discuss recent progress, describe how future work might resolve or work around the constraints of molecular simulation, and examine how multiscale modeling could translate molecular insight into improved polymer processing.
Highlights
Understanding the dynamics of polymer crystallisation under flow is important to both fundamental polymer science and the polymer processing industry
We can ask how consistent is the chosen form of classical nucleation theory with the molecular dynamics (MD) data? This question was explored somewhat by Yi et al [75] who selected, from a range of possibilities, the order parameter that was most consistent with their nucleation model and by Nicholson and Rutledge [68] who verified one of their model assumptions, namely that nuclei grow with self-similar shapes, was consistent with the crystal clusters extracted from their simulation snapshots
Interpreting flow-induced crystallisation (FIC) experiments and modelling polymer processing requires quantitative, predictive models based on simple, deterministic differential equations on the continuum level
Summary
Understanding the dynamics of polymer crystallisation under flow is important to both fundamental polymer science and the polymer processing industry. By distorting the configuration of polymer chains, flow breaks down the kinetic barriers to crystallisation and directs the resulting morphology. Understanding polymer FIC offers the tantalising possibility of using processing conditions to control the crystallisation kinetics and final morphology. This control of crystallisation could improve a wide range of final product properties. This review discusses how detailed molecular simulations can assist in understanding polymer FIC.
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
