A Multiscale strategy for the simulation of materials and processes for sustainable separations

Sustainable separation processes involving solid selective materials, e.g. polymeric and nanostructured membranes, allow to consume less energy than solvent-based processes requiring thermal regeneration, or cryogenic ones.
The separation performance of separation materials can be evaluated with different simulation strategies, from the innovative macroscopic equations of state used for polymeric phases (e.g. SAFT and related ones) to atomistic methods (Molecular Dynamics and Montecarlo). Intermediate scale models are also available such as coarse grained and mesoscale techniques as well as computational fluid dynamics tools.
Multiple scale approaches can combine the computational efficiency of macroscopic methods with the accuracy and predictive power of atomistic ones, especially when complex materials such as those including crystalline structures and nanofillers with enhanced selective properties are concerned (e.g. graphene, MOFs etc.).
The separation of interest in this project is mainly CO2 capture and natural gas/biogas purification, but other processes such as water purification are not excluded a priori.
The modeling strategies developed within the project will be validated against experimental data.  
This studentship will build a modeling platform which will allow to optimize the choice of materials and operative conditions for the separation, allowing to minimize the cost and maximize the lifetime of materials.

Please see the Funding section for important dates if applying for University of Edinburgh scholarships.

Further Information: 

Google scholar profile
Research Gate profile
Maria Grazia De Angelis School webpage

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Closing Date: 

Wednesday, March 31, 2021
A Multiscale strategy for the simulation of materials and processes for sustainable separations

Principal Supervisor: 


To undertake this research, we are seeking a motivated candidate with an Honours degree at 2:1 or above (or international equivalent) in any of these areas, chemical engineering, chemistry, materials science, physics or a related discipline, possibly supported by an MSc degree.

Strong numerical modelling and coding (e.g. MATLAB) skills are essential; molecular simulation skills (e.g. LAMMPS or GROMACS) are important for this PhD project.

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


Applications are welcomed from self or externally-funded students, or students who are applying for scholarships from the University of Edinburgh or elsewhere.

Note that EU students will have to pay “International” fees if they join on  August 1st 2021 or later.  

Please note that to be considered for an EPSRC DTP award you must make contact with Prof De Angelis and have submitted your PhD application no later than 28th February 2021.  If applying for the Edinburgh Doctoral College Scholarship the closing date is 1st March 2021 and you must have submitted your PhD application no later than 10 working days before this date to be able to apply.

Further information and other funding options.

Informal Enquiries: