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Molecular modelling of bio-based self-healing polymers

   Institute for Frontier Materials

   Applications accepted all year round  Funded PhD Project (Students Worldwide)

About the Project

A fully-funded PhD position in molecular simulation in the team of Prof. Tiffany Walsh is available at Deakin University based at the Institute for Frontier Materials, Geelong, Australia, starting as soon as possible.

This project will use molecular dynamics simulations to model the structure and properties of bio-based self-healing resins, particularly those involving dynamic bonding (including hydrogen bonding). There is a growing focus in the resin area to develop bio-based alternatives to petroleum-based resin products. However, bio-based analogues can suffer from performance issues and the reasons to explain this are not always clear, due to the relative immaturity of these materials in comparison to their petroleum-based counterparts. Molecular simulations can predict the molecular-scale structure of these materials and enable clear links to their physical properties. In this project, a range of bio-based self-healing polymers will be considered, including Schiff-based polymers and bio-derived polyols for making bio-based polyurethanes. The insights from these molecular simulations will provide a strong complement to parallel experimental activities led by Prof Russell Varley.

Applicants are encouraged to contact Prof Walsh as soon as possible at . Due to the high volume of applications, applicants who do not meet the candidate specifications below cannot be guaranteed a reply.

Candidate specifications:


  1. Demonstrated experience of computational chemistry, molecular simulation, and/or computational materials science
  2. Outstanding communication skills in English, both spoken and written - minimum IELTS overall score of 6.5, no score below 6
  3. First class or upper-second class undergraduate degree in a chemistry, physics or materials science


  1. Demonstrated experience in coding in Python or Fortran
  2. Publication track record in international journals

Duration: Typically 3.5 years (full-time)

Important Date: Application deadline is end of March but appointment will be made as soon as possible

Funding Notes

The successful candidate will receive a full scholarship covering course fees and living costs, with an annual stipend of $28,600 AUD.

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