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Ab initio prediction of adsorption equilibrium in porous solids


Research objectives and content
The need to predict adsorption equilibrium arises in both the design of absorbents and the design of industrial adsorptive processes. At present, methods used industrially do not allow adsorption to be predicted from a description of the pore structure alone, but require extensive experimental adsorption data.
The aim of this project is to develop a molecular simulation method for the prediction of the adsorption equilibrium, for both pure species and mixtures, using only a description of the pore structure as an input. The group of Prof. Seaton has already made some progress with the prediction of adsorption of small hydrocarbon species on carbons. It is planned to extend this work to the adsorption of other species on carbons, and to adsorption on zeolites.
Training content (objective, benefit and expected impact)
The project will be part of the Habilitation of the applicant, and it will link the theoretical methods, developed in his qualification work for the characterization of porous solids, with the solution of chemical engineering problems.
Links with industry / industrial relevance (22)
Gas adsorption is a key technology in the process industries, for example in environmental applications. This project will involve collaboration with companies involved in the manufacture of adsorptives and the design of adsorptive separation processes, some of which are already conducting collaborative research with Prof. Seaton's group.

Call for proposal

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EU contribution
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The King's Buildings Mayfield Road
United Kingdom

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Total cost
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Participants (1)