School of Science
Quantum mechanical simulation of guests in clathrate pores
Study the quantum mechanical details of water-based host–guest gas hydrates that have huge impacts and potential in the energy industry.
Description:
Clathrate hydrates are host-guest structures comprised of a water lattice and normally gaseous inclusion compounds. Clathrates attract interest due to the significant reserves of methane contained within clathrates worldwide, and their potential in a range of gas storage and separation applications. Of particular interest is using hydrogen-containing clathrate as an energy storage medium.
The dynamics of hydrogen within clathrate cages is not well understood. This project would attempt to model hydrogen molecules within clathrate cages, with a particular focus on molecular delocalisation, rotational dynamics, inter-cage diffusion and the effect of lattice phonons. State of
the art quantum simulation methods would be developed in order to study these phenomena.
This project has potential to develop collaborative research with international partners. Suitable candidates will have familiarity with physical/chemical and mathematical concepts, including quantum mechanics.
School
Research Area
Theoretical Chemistry