Modelling of Solid State Absorption of Contaminants from Fluids

Lead Research Organisation: Lancaster University
Department Name: Physics


The student will undertake training in classical molecular dynamics and density functional theory. He will apply these techniques to the modelling of absorption of selected contaminants onto porous solid polymer and flow patterns of fluid over and through the polymer to determine optimal polymer configuration to achieve maximum absorption. The likely area of the project will be in the removal of contaminants from fluids, including water purification and gas absorption


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Studentship Projects

Project Reference Relationship Related To Start End Student Name
EP/N509231/1 01/10/2015 30/09/2020
1625335 Studentship EP/N509231/1 01/10/2015 30/09/2019 Michael Jay
Description Castrol 
Organisation BP (British Petroleum)
Department Castrol
Country United Kingdom 
Sector Private 
PI Contribution Density functional theory and classical molecular dynamics modelling of nanoscale processes involving fluids, polymers and contaminants.
Collaborator Contribution My simulations and modelling complemented experimental work done at Castrol. Their expertise defined the initial scope of project and research questions, then guided the development of the modelling strategy until modelling and experiment could be related and inform each other.
Impact -
Start Year 2015