NITheCS North Node Postdoctoral Fellowship: Modelling Materials for Energy and Space Applications

NITheCS North Node invites applications for a Postdoctoral Fellowship in Data-Driven Multiscale Modelling of Polymer Nanocomposites for Energy and Space Applications.

The project is a collaboration between Prof Lynndle Square at North-West University (NWU) and Prof Regina Maphanga at Sol Plaatje University (SPU). It will integrate atomistic modelling and machine learning to investigate structure–property relationships in advanced polymer nanocomposites, with applications in renewable-energy and space environments.

The fellowship forms part of the NITheCS Focus Area Computational Modelling of Functional Materials for Driving Sustainable Innovation. The fellow will participate in research activities at both NWU and SPU and will have access to suitable computational infrastructure, including high-performance computing resources.

Key responsibilities

• Conduct independent and collaborative research in computational materials science and data-driven materials design.

• Curate and integrate data from density functional theory (DFT), molecular dynamics (MD), relevant experiments and published literature.

• Develop suitable descriptors for polymer chemistry, nanofiller characteristics, interfaces, morphology and environmental conditions.

• Develop and evaluate machine-learning models for predicting thermomechanical properties, including elastic response, thermal conductivity, glass-transition behaviour and thermal stability.

• Use data-driven analysis to identify influential structure–property relationships and guide further atomistic calculations.

• Conduct targeted MD and/or DFT simulations to generate training data and assess model predictions.

• Develop reproducible computational workflows incorporating appropriate code, data-management and documentation practices.

• Participate in collaborative research, postgraduate mentoring and knowledge-sharing activities across NWU, SPU and the NITheCS community.

• Publish research findings in peer-reviewed journals and present results at conferences, seminars and NITheCS events.

Minimum Requirements

• A PhD in Physics, Materials Science, Computational Chemistry, Engineering, Data Science or a closely related discipline, obtained within the past five years.

• Demonstrated research experience in computational materials modelling, machine learning, scientific computing or a related field.

• A publication record in peer-reviewed journals appropriate to the applicant’s career stage.

• Proficiency in Python and scientific computing environments.

• The ability to work independently and contribute effectively to a multidisciplinary collaborative project.

Fellowship Value:

• R350,000 per annum (tax-free)

• R50,000 per annum research expenses

• Once-off relocation allowance of R20,000

Application Deadline: 23 October 2026

Application Requirements:

• Detailed CV including publication list

• Cover letter outlining research interests and alignment

• Contact details of at least two referees

Applications and enquiries should be directed to: Prof Lynndle Square Lynndle at Square@nwu.ac.za