Computational Design of Porous Liquids

Computational Design of Porous Liquids


A fully-funded PhD studentship is available to start immediately, but not beyond September 2018, at the Atomistic Simulation Centre, Queen's University Belfast (QUB), to conduct computational research in the field of Porous Liquids (PL). This is part of a modelling-experiment collaborative project between QUB, Liverpool, and University of Cuyo in Mendoza, Argentina.

Porous materials (e.g. zeolites and MOFs) have long been used as natural agents for filtration, purification, and separation of gases. A limitation of solid porous materials is that gas molecules have to diffuse through the rigid framework in order to enter and exit the reactive regions. This often requires the application of relatively high pressures, and cannot be used in continuous flow. An alternative strategy that originated from QUB is to synthesise liquids in which a host component, such as a cage, has intrinsic porosity that can discriminate between gas molecules based on their size and shape (e.g. methane vs hydrogen or ethane). Being liquids, such materials are amenable to continuous flow separations. These materials have recently been demonstrated - N. Giri et al., Nature 527, 216-220 (2015), showing an eight-fold increase in solubility for methane. We are now pursuing second generation PLs. The goal is to improve the uptake and transport properties while maintaining a simple, inexpensive and robust synthesis protocol.

This project will focus on the computational modelling of candidate PLs to develop a basis for synthetic design. We will also probe how different gases interact with the various components of the system with a view to potential applications in industrial separations processes. Synthesis and measurement work based on the findings will be conducted within the James and Cooper groups at QUB and Liverpool.

The successful candidate will have a first or upper second class undergraduate degree in Chemistry, Physics, Chemical Engineering, or related discipline. Programming experience and background in computer simulation are desirable.


Funding Notes

This DfE studentship covers the full university fees and includes a fixed yearly stipend of GBP £14,553 per annum for up to 3 years. It is a requirement for this studentship to be a UK resident.



Applications should be made through the QUB application portal at the following link:

https://dap.qub.ac.uk/portal/user/u_login.php .

Please, ensure that your application is directed to the School of Mathematics and Physics.

Deadline for applications is: 23rd February 2018.

Informal inquiries may be addressed to Prof. Jorge Kohanoff