INVITED Seminar By Dr. Aaron Thornton (CSIRO, Australia): Pros"porous" Materials as Gas Sieves

It is counter-intuitive to expect that a tank filled with a material will store more gas than an empty tank. Computational modelling can shed light on this mystery and reveal the mechanism of adsorption where an increase in density is observed along the internal surface of the pores within the material. In our group, we take this concept further and fill the pores with another material (nanoparticles) that further increases the gas capacity. This Matryoskya doll-like composite material can have many variations of pore size, nanoparticle type and impregnation quantity, too many to explore experimentally. Therefore we use molecular modelling techniques to explore a range of scenarios for a range of applications including hydrogen storage, natural gas purification and alcohol/water separations. There are some surprising improvements using porous aromatic frameworks impregnated with functionalised fullerenes, a strategy that can be translated to other materials such as porous organic cages. We will also discuss GPU-accelerated molecular dynamics to characterise the amorphous packing of cage-like molecules as a result of self assembly. 

Aaron Thornton leads a computational modelling team at the Australian national research organisation CSIRO that addresses issues in energy, water and the environment. His background is in mathematical, computational and simulation sciences. After graduating in 2010 with a PhD and first class honors in mathematics, he started a postdoctoral fellowship at the CSIRO in developing predictive tools for materials scientists. He currently serves as the President of the Membrane Society of Australasia.