Theory and simulation of clustering in fluids with competing interactions

Some small-molecule solutions exhibit giant clusters (consisting of millions of solute molecules) well below the solid solubility limit. This behaviour is increasingly recognised in recent literature but not at all understood despite its importance for the physics of liquid mixtures, and for applications across science and engineering. Indeed, it is still not possible to predict the properties of these clusters or their effect on solution behaviour and phenomena. Their existence has profound consequences for many applications including nucleation of molecular crystals (e.g. for polymorph control in pharmaceutical manufacturing) and templated synthesis of advanced nanomaterials (e.g. for tailoring nanostructures for carbon capture and water purification), since their presence will govern the formation pathways and rates of these processes.

Two fully-funded PhD scholarships are available that will aim to shed light on this phenomenon by tackling the key theoretical challenges: to understand how such large clusters can apparently be stable in solution, and to develop methods for predicting experimentally observed behaviour. These projects are co-ordinated and jointly supervised by Dr Martin Sweatman (Edinburgh) and Dr Leo Lue (Strathclyde).

Project 1 will focus on developing novel theoretical methods based on classical density functional theory to model these systems.

Project 2 will focus on Monte Carlo simulation methods and measurement of free energy to make comparison with theory.

Further Information: 

Closing Date: 

Sunday, September 30, 2018
simulation of clustering in fluids with competing interactions
simulation of clustering in fluids with competing interactions

Principal Supervisor: 

Assistant Supervisor: 

Dr Leo Lue (University of Strathclyde)

Eligibility: 

Minimum entry qualification - an Honours degree at 2:1 or above (or International equivalent) in a cognate discipline, such as Chemical Engineering, Physics, Chemistry or Mathematics. An interest in molecular thermodynamics, computational modelling and/or molecular simulation is desirable..

Further information on English language requirements for EU/Overseas applicants.

Funding: 

Fully funded – includes fees and stipend for UK/EU students

Overseas students can apply for both scholarships, but additional funding to cover the fees difference would be needed.

Further information and other funding options.

Informal Enquiries: