Predicting factors governing geochemical reactivity of hydrogen using machine learning combined with molecular dynamics

​​Climate change is one of the major challenges of our time. Different mitigation strategies have been mapped, which necessitate various combinations of reduced energy use, low-carbon energy supplies, and carbon dioxide removal. Energy production from renewable sources instead of fossil fuel-based energy sources are gaining lots of attraction throughout the globe to meet the climate protection international agreements. Among existing renewable energy sources, hydrogen has been considered as an attractive renewable energy source and the fuel of the future due to its cleaner nature compared to methane and gasoline. Hydrogen can be produced by several processes, and the produced hydrogen can be stored using different methods and phenomena. Underground hydrogen storage is considered a feasible option to guarantee reliable energy supplies as well as allow further penetration of renewable energy sources.  

​However, hydrogen is known as a reactive gas which could be readily oxidized by oxygen either in the air or oxygen bonded to certain minerals. Therefore, some of the main challenges limiting the advancement of the underground hydrogen storage concept are linked with understanding geochemical reactions occurring during and after the injection process.  

​In this project, we aim to understand the geochemical reactivity of hydrogen with sandstone formations. We will conduct enhanced ab-initio Molecular Dynamics simulations to analyze reactions of the hydrogen fluids with these rocks under reservior conditions. Metadynamics enhanced sampling method will be used to facilitate the reaction events and evaluate the free energy of the hydrogen geochemical reactions. Different Machine Learning models will be employed to predict factors controlling the chemical reaction mechanisms of hydrogen occurring under geological formations. 

​The student will receive training in molecular dynamics, machine learning, and programming.

Open to both UK and international candidates.

Up to 30% of our UKRI-funded studentships can be awarded to candidates paying international rate fees. Find out more about eligibility.

You will need to meet the minimum entry requirements for our PhD programme.

We are looking for an enthusiastic, highly motivated candidate who holds a master degree or equivalent in Chemistry, Materials Science, or a closely-related discipline. The candidate should be a good team player and can engage in collaboration with good oral and written communication skills. Previous experience in energy materials is desirable but not necessary.