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(Truly) Multiscale Simulations of Polymer Crystallization


Supervisors: Gabriele C. Sosso, Dr. Lukasz Figiel

Understanding the crystallisation of polymers is crucial to improve their functional properties. For instance, the strength-to-weight ratio of Kevlar depends on its degree of crystallinity, which impacts its usage in composite materials such as F1 chassis. However, the current theoretical frameworks for the crystallisation kinetics of polymers suffer from severe limitations when dealing with non-isothermal conditions or the presence of nucleating agent. This project seeks to break new ground by using multi-scale simulations (from molecular dynamic simulations to lattice models) to build a machine learning model for predicting the non-isothermal crystallisation of heterogeneous polymer mixtures.

This project will harness a diverse portfolio of computational techniques, which you will learn about thanks to the unique HetSys_CDT training program. From the fundamentals of nucleation theory to specific applications in terms of composite materials, this project will offer your the unique opportunity to work in an interdisciplinary research environment aimed at supporting a truly multiscale approach. It is important to highlight the relevance of this project to specific industrial challenges, such as the the crystallisation of polymers in the presence of nanoparticles - a theme especially important in the context of the Warwick Manufacturing Group (WMG). To give you an idea of the potential of this project, we have identified the following outcomes:

  • To further the current understanding of the crystallisation kinetics of polymers
  • To build a data-driven novel macroscopic model, capable of describing polymer crystallization in composite material systems.
  • To deliver a theoretical framework, delivered by means of a transformative bottom-up approach, to predict the crystallization behaviour of polymers in the presence of nanoparticles.
  • To develop a suite of general-purpose software connecting coarse-grained molecular dynamics simulations with lattice models

For further information about the project click here.