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PhD Studentship - Computer Simulation of Structure, Stability and Dissolution of Organic Crystals

University of Bath - Chemistry

Qualification Type: PhD
Location: Bath
Funding for: UK Students
Funding amount: £15,009 UKRI annual stipend (2019/20 rate) + UK tuition fees + research expenses
Hours: Full Time
Placed On: 31st May 2019
Closes: 21st July 2019

The University of Bath invites applications for a PhD project in collaboration with AWE.

The PhD project will involve use of a combination of advanced computational simulation of solid-state molecular systems, targeting the prediction and optimisation of a number of physical properties of relevance in a range of applications including pharmaceuticals.

In order to achieve this, we are seeking to develop a new generation of atom-level models for organic molecular crystals and to use these models to add new insights into the processes of dissolution and melting. While the methodologies developed will be of general applicability for molecular materials, the organic crystals chosen will primarily be of pharmaceutical interest.

A key component of this work is ensuring that the models of organic crystals and solvents are developed such that we can be confident in the reliability of the resulting predictions of thermodynamic properties, vital if the models developed are to be used in developing “prediction-first” approaches to molecular solid-form design and property optimisation. Another important development of this work will be to address the question of whether Monte Carlo methods are sufficiently developed that they can reliably model these systems accurately.

In this project, the PhD student will employ a wide range of computational methods, including DFT, molecular dynamics and cutting-edge Monte Carlo techniques to develop novel coarse-grained models for organic crystals which have unprecedented accuracy.

The project will be based in the research group of Professor Steve Parker in the Department of Chemistry and will also link strongly with the experimental group of Professor Chick Wilson which has a focus on crystallisation science for pharmaceutical applications.

The project is funded by AWE, with whom you will benefit from working closely.

While the Parker group specialises in computer simulation of solids and interfaces, it maintains a wide portfolio of research interests, including energy and nuclear materials, pollutant remediation and polymers and has a strong track record of linking with experimental collaborators. The successful candidate will benefit greatly from working in this interdisciplinary research team.


The successful candidate will possess, or expect to obtain, a first or upper-second class undergraduate degree in chemistry, physics or a related subject.

Enquiries & Applications:

Informal enquiries should be directed to Professor Steve Parker.

Formal applications should be made via the University of Bath’s online application form.

Please ensure that you quote the supervisor’s name and project title in the ‘Your research interests’ section.

More information about applying for a PhD at Bath may be found on our website.

Anticipated start date: 30 September 2019.

Funding information:

Candidates applying for this project will be considered for a studentship which will cover Home tuition fees and a tax-free maintenance allowance at UKRI Doctoral Stipend rate (£15,009 in 2019-20) for a period of up to 3.5 years.

Important notes:

  1. Due to the nature of this project, we are able to accept applications from UK citizens only.
  2. Applications may close earlier than the advertised deadline if a suitable candidate is identified; therefore, early application is strongly recommended.
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