The role of entropy in crystal structures

A 3 year fully-funded PhD studentship is available to work on a collaborative project held between The University of Edinburgh and The Cambridge Crystallographic Data Centre to work on the role played by entropy in molecular crystal structures.

Background
Polymorphism, the formation of different crystal structures by a single compound, is of critical importance in numerous applications, most notably in the solid forms used for pharmaceuticals. It is a very common feature of organic solids, and it is important because different solid forms have different physical properties such as solubility, morphology or tabletting characteristics. The existence of polymorphism is often understood by looking for energetically competitive intermolecular interactions, such as hydrogen bonds. This approach emphasises enthalpy. The effect of entropy is often neglected, so that the free energy characteristics of a polymorphic system is only partially explored.

The project is a collaboration with the Cambridge Crystallographic Data Centre, which compiles and maintains the Cambridge Crystallographic Database and develops software (such as MERCURY) for interrogation of the database and interpretation of structural data. More details on the CCDC and its activities are available at http://www.ccdc.cam.ac.uk/pages/Home.aspx.

It would suit a candidate with a background in chemistry, materials science, chemical physics or a related discipline. The project will be a mixture of practical and computational work, and some experience of or interest in crystallography, quantum mechanics or computer programming would be an advantage.

The School of Chemistry holds a Silver Athena SWAN award in recognition of our commitment to advance gender equality in higher education. The University is a member of the Race Equality Charter and is a Stonewall Scotland Diversity Champion, actively promoting LGBT equality. The University has a range of initiatives to support a family friendly working environment. See our University Initiatives website for further information. University Initiatives website: https://www.ed.ac.uk/equality-diversity/help-advice/family-friendly