Modelling is an integral part of our separations research, and we use it to speed up the testing and development of membrane and adsorption technologies.

Our expertise is multi-scale, with some engineers working on molecular modelling to gain new insight into how separations materials perform at a nano level – and others testing, and contributing to the development of, advanced membrane and adsorption technologies at an industrial scale.

Less costly than the equivalent laboratory work, modelling allows us to explore separations problems from uniquely useful perspectives.

Example projects

  • Advanced molecular simulation tools to predict the physical properties of fluids in the chemical industry - eg. VLE for oil and gas clients
  • Computer simulation to explore the behaviour of molecules in confined spaces and design nanoporous materials for water remediation and treatment - eg. micropolutants recovery via activated carbons or functional polymers
  • Study of adsorption-induced flexibility in zeolites and metal-organic frameworks and its exploitation in industrial gas separation
  • Multi-scale simulation study to assess metal-organic frameworks for hydrogen purification

Members of CASE focusing on modelling