Enabling CO2 Capture and Storage Using AI

Carbon Capture and Storage (CCS) is one of the viable solutions that can effectively reduce CO₂ emissions from hard to decarbonise industries (e.g., steel, cement, power generation). Most aspects of CCS are technologically mature but there are key barriers for large scale CCS implementation. In particular, the student’s role in this project, which is part of a large UKRI funded initiative in collaboration with Imperial College, will focus on integrated solvent and process design.

This project involves developing a computational approach to screening candidates for solvents used in carbon capture.  The student will utilize the Molecular Simulation Design Framework (MoSDeF), an open source Python software stack whose development over the last decade was led by the M^cCabe and Cummings.  MoSDeF facilitates and automates varies steps in the process of performing molecular simulations of soft materials, thus enabling computational screening of soft materials. The transport properties (viscosity, diffusivity) of solvent candidates will also be evaluated using molecular simulation. Using the data generated from molecular simulations, experiments, and other computational (non-simulation) methods, the student will develop a machine learning model to encapsulate the data and enable rapid screening of solvent candidates.

Thus, the skills that will be acquired by a student on this project are: a deep understanding of what constitutes a good solvent for carbon capture, the capability of performing comple simulations using a variety of open source tools, and the ability to develop state-ot-the-art software tools in a multi-developer environment using modern software development methods. 

All applicants must have or expect to have a 1^st class BSc, MChem, MPhys, MEng, MSci or equivalent degree at time of application. Selection will be based on academic excellence and research potential, and all short-listed applicants will be interviewed (in person or via Teams).

When applying through the Heriot-Watt on-line system please ensure you provide the following information:

(a) in ‘Study Option’

You will need to select ‘Edinburgh’ and ‘Postgraduate Research’. ‘Programme’ presents you with a drop-down menu. Choose Chemical Engineering PhD for study option 

(b) in ‘Research Project Information’

You will be provided with a free text box for details of your research project. Enter Title of the project for which you are applying and also enter the supervisor’s name (Peter Cummings).

This information will greatly assist us in tracking your application.

For questions about the application process, please contact pgr.eps@hw.ac.uk