Computational chemistry applications in materials science and engineering: from water purification to marble conservation treatments

Prof. Martina Lessio, University of New South Wales, Sydney, Australia

  • Date: 29 June 2022 from 15:00 to 16:00

  • Event location: Online Event and Room 1-030 (Sala del Consiglio) Via Terracini, 28 Bologna

Codice Teams: ax6tdd0

In this seminar, I will introduce the basic concepts at the foundation of computational chemistry and discuss its application to materials science and engineering. In particular, I will present recent computational work performed in my research group in a range of sustainability-related areas, such as water purification, plastic recycling catalysis, and cultural heritage conservation.
First, I will discuss our recent work on the interaction between metal-organic frameworks (MOFs) and toxic cations present in water. Experimental results have shown that UiO-66 type MOFs can be used to remove a variety of toxic heavy metals from water, including arsenic and lead. Our computational results provide insights on the binding mechanism of the toxic ions and water to the MOFs. These findings can help us identify important design principles to further improve this emerging application of MOFs.
I will then present preliminary insights on the use of transition metal catalysts for the conversion of plastic waste to useful products, a field that has recently gained a lot of interest in the scientific community. Our computational results focus on important adsorption energy trends as well as the role of the metal surface in this catalytic process.
Lastly, I will focus on our current efforts to unravel the mechanism of an innovative conservation treatment for marble. This treatment is based on the formation of a protective calcium phosphate layer on the stone. Experimental tests have shown that the addition of certain alcohols to the phosphate solution results in a more cohesive layer but the reason remains unknown. We use quantum chemistry and classical molecular dynamics simulations to study the marble/solution interface for a range of water/alcohol solutions. These results complement the experimental observations and allow us to shed light on the guiding principles for marble conservation via the protective calcium phosphate layer.

Brief CV of Prof. Martina Lessio

Martina is originally from Torino (Italy), where she completed both her bachelor's and master's degrees in Chemistry. She then moved to Princeton University (USA) where she earned a PhD in Chemistry in 2017 under the mentorship of Prof. Emily Carter. During her time at Princeton, Martina used computational chemistry to investigate catalysts for CO2 conversion.
After the completion of her PhD, Martina joined Columbia University (USA) as a Columbia Science Fellow. In this role, Martina was part of a team of scientists teaching the first-year undergraduate course "Frontiers of Science" and conducted research on novel functional materials in the group of Prof. David Reichman. Following this experience, Martina moved to Australia to continue her research and teaching career at the University of Sydney, where she was awarded a University of Sydney Fellowship to work on computational modelling of metal-organic frameworks. In 2020, Martina joined the School of Chemistry at UNSW as a Scientia Lecturer. In this role, she works with her research group to investigate molecules and materials for sustainability applications using computational methods.