Computational Design of Hierarchical Porous Materials

Materials that are porous at the nanoscale are used in a wide variety of applications, like gas separation, carbon capture, catalysis and drug delivery. Such applications benefit from the strong gas-surface interactions present in very small pores, which control, for example, equilibrium selectivity in adsorption applications. The main drawback of these small pore networks, however, is that the kinetics tends to be slow, limiting their applicability in industrial and biological processes. Recently, a new class of materials is being investigated to circumvent these limitations – hierarchical porous materials (HPM), such as mesoporous zeolites or bioinspired silica. The typical porous network of HPM combines small nanopores that afford high affinity towards specific gases with wider mesopores that provide efficient molecular transport through the material.

In order to fulfill the full potential of HPM, we need to be able to understand and control their synthesis process, and then be able to predict their performance in a particular application. This can only be achieved through multi-scale modelling techniques that are able to connect the different length scales of the process (from small molecular precursors to a large three-dimensional porous framework) over the necessary time scales (from chemical reactions to mesostructure self-assembly). This project will build upon a recently developed approach in the Jorge group that is able to simulate the formation of periodic mesoporous silica materials from solution [1-3], extending it to the design of hierarchical porous silica materials. The idea is to develop coarse-grained mesoscale models of the synthesis solution from higher-level quantum chemistry and atomistic simulations, then apply them to predict the structure of the porous material at different synthesis conditions. The complex nature of the pore network of HPM poses particular challenges for modelling, which will suit a highly motivated, creative and independent student, preferably with experience in the use of computational modelling methods.

The work will benefit from access to the Archie-West supercomputer (http://www.archie-west.ac.uk), and from the vibrant modelling community at Strathclyde’s Chemical and Process Engineering Department. The student will work collaboratively with leading research groups, nationally and internationally, involved in the experimental synthesis of porous materials and in materials modelling. In addition to undertaking cutting edge research, students are also registered for the Postgraduate Certificate in Researcher Development (PGCert), which is a supplementary qualification that develops a student’s skills, networks and career prospects.