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The development of ab-initio and force-field models to analyse pure and defected crystals S&T65

  • School: School of Science and Technology
  • Study mode(s): Full-time / Part-time
  • Starting: 2022
  • Funding: UK student / EU student (non-UK) / International student (non-EU) / Fully-funded


NTU's Fully-funded PhD Studentship Scheme 2022

Project ID: S&T65

In this research project, theoretical and computational investigations will be performed which will develop computational models that have potential applications in cultural heritage. Within this field, modelling is starting to establish itself as a powerful complementary approach to experimental analyses of the structure-property relationships of dyestuff materials – i.e. dyes, lakes and pigments – which have been used through the ages to create some of the world’s finest artworks.

The project will use a combination of first-principles and molecular dynamic approaches to formulate accurate, predictive models of these systems. The investigations will initially focus on developing a reliable and robust force-field description of key compounds including red lead (Pb3O4), mercury (II) sulphide α-HgS and linseed. These descriptions will be benchmarked against ab-initio un-defected and the far more intricate - though much more realistic - defected trial sets.

The dilemma in this development is the trade-off between transferability and accuracy. Large-scale model screening is a powerful tool to analyse experimental data but can involve significant compromises or approximations. The doubt caused by these factors will need to be quantified and minimised. However, once overcome and the project has become established, the successful candidate will then aim to explore the predictive and interpretive power of these models and to explain, for example, some of the aging and wearing phenomena sadly seen in painted art. These investigations are expected to focus on fundamental and defected atomic-scale structures with some focus on developing a database of vibrational and Raman energies for these systems.

A combined approach will be used with existing experimental teams specialising in spectroscopic, vibrational and optical techniques who are currently performing cutting-edge experimental investigations. It is anticipated that the computational models will be used to support existing analysis protocols of these data, and the successful candidate will be able to contribute to and work with vibrant and expanding experimental teams.

School strategic research priority

This project aligns with the Imaging, Materials and Engineering research centre.

Entry qualifications

For the eligibility criteria, visit our studentship application page.

How to apply

For guidance and to make an application, please visit our studentship application page. The application deadline is Friday 14 January 2022.

Fees and funding

This is part of NTU's 2022 fully-funded PhD Studentship Scheme.

Guidance and support

Download our full applicant guidance notes for more information.

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