Postgraduate research opportunities Computational design of bio-inspired silica materials for carbon capture

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. Unfortunately, the vast majority of these materials are synthesised under harsh conditions (e.g. high pH, temperature, pressure) using toxic chemicals. Recently, a new approach to synthesised nanoporous silicas has emerged, inspired by the natural process of biosilicification. This approach can produce silicas with significant porosity under environmentally friendly conditions. However, the main challenge preventing the widespread use of these novel materials is a lack of understanding of their synthesis process. This project aims to overcome that challenge by developing a computational model that can predict the properties of bio-inspired silica materials during their synthesis process. The model will then be used to design bio-inspired silicas with the ideal characteristics to capture carbon dioxide from flue gas streams. To understand and control the synthesis process of bio-inspired silica, and thus be able to predict their performance in carbon capture applications, requires the use of 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,, extending it to the design of bio-inspired 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 project will be run in close collaboration with experimental researchers engaged in bio-inspired silica synthesis, and 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.

• Chemical and Process Engineering
• PhD Chemical Engineering

Further information

This PhD project is initially offered on a self-funding basis. It is open to applicants with their own funding, or those applying to funding sources. However, excellent candidates will be eligible to be considered for a University scholarship.

The University of Strathclyde is a socially progressive institution that strives to ensure equality of opportunity and celebrates the diversity of its student and staff community. Strathclyde is people-oriented and collaborative, offering a supportive and flexible working culture with a deep commitment to our equality, diversity and inclusion charters, initiatives, groups and networks.

We strongly encourage applications from Black, Asian and minority ethnicity, women, LGBT+, and disabled candidates and candidates from lower socio-economic groups and care-experienced backgrounds.