Screening Complex Adsorption Phenomena Using Advanced Monte Carlo Simulations
Screening adsorption behaviour of porous materials is highly valuable to select candidates for scale-up and direct novel materials discovery. However, current methods are limited to adsorption of either very small ro simple molecules, unable to describe complex adsorption phenomena like water capture or arene isomer separation. We are developing methods to accelerate the estimation of adsorption properties for these complex material applications, enabling high-throughput screening for an ever-larger series of applications.
Joseph (Joe) Manning
Postdoctoral Research Associate
I study the ways in which porous materials are synthesized to ease the transition towards manufacture and widespread realisation of their benefits.
Particularly, I’m interested in exploring how unusual behaviour of chemicals trapped within pore spaces complicates scale-up and how understanding fundamental physical chemistry at the pore surface can resolve these.