Our focus is on using molecular models, theory, simulations, and machine learning to the design of novel and enhanced materials for a variety of applications.
Theme 1 : Synthesis and modelling of ultra-thin membranes for gas separation
Theme 2 : In-silico understanding electrified interfaces
Theme 3 : Design of MOF-based Drug Delivery Systems
Theme 4 : AI for materials discovery
Synthesis and modelling of ultra-thin membranes for gas separation
Ultra-thin membranes for gas separation represent a rapidly evolving field, with ongoing research aimed at improving the efficiency, durability, and cost-effectiveness of these membranes for practical applications in H2 production, and CO2 capture. However, as system size is reduced, there is increasing influence of end effects and associated interfacial resistance, whose relative significance varies inversely with system size, reducing the effective transport coefficient by orders of magnitude, thereby severely restricting efficiency enhancement. Understanding the source of the interfacial resistance and unraveling the underlying mechanisms are therefore critical to the success of the quest for improved efficiency through the reduction of system size to nanoscale dimensions. This understanding will also explain some of the complexities of transport in biological systems, occurring in membrane nanopores of length of the order of a nanometer, such as in aquaporins, and potentially facilitate advances in medicine.
In-silico understanding electrified interfaces
Design of MOF-based Drug Delivery Systems
AI for materials discovery