Rideal Travel Bursary recipient, Kevin Rossi, reports from Mexico

05 October 2018

Kevin Rossi was awarded a Messel Travel Bursary to attend the International Material Research Congress in Cancun, Mexico. Here he tells us about the interesting talks he attended, about his own presentation and how the conference has enabled him to broaden his knowledge in the area of big data.

‘Attending the 8th international Multiscale Material Modelling conference was a fruitful experience for my personal and professional development. Here, I participated as an invited speaker in the symposium titles “Nanoalloys: Theory, Synthesis, & Characterization” and I had the possibility to engage with the work of leaders in the field of cluster science, while having the honour of discussing my own research outcomes under the supervision of Dr. Francesca Baletto at King’s College London.

‘Among the many fascinating presentation, I was particularly enthralled by the invited lecture given by Prof. Richard Palmer from Swansea Pryfsgol University. In his talk he presented the advancement towards the large-scale production of metallic nanocluster, key for their application in technological devices. Further he discussed the need to account for shape fluctuations in theoretical models for the predictions of nanoparticle catalytic properties and how to probe and enhance them in-vitro. Solid-Solid structural transitions are often disregarded in the field due to their complexity and yet, because of the structure-property relationship inherent to nanoparticle, accounting for structural rearrangement in operando is paramount towards rationalizing the catalytic properties of nanoparticles in operando.

‘Prof. Palmer talk was shortly preceded by my own presentation regarding the use of reduced dimensionality multiscale models to predict the structural and catalytic properties of nanoparticles: I discussed how we observed and understood the complex dependence of the accessible rearrangement pathways of magic-size transition metals nanoclusters on their size, composition, and interatomic potential interaction by means of enhanced sampling techniques. Further I presented results on how topological descriptors can lead to a global modelling of the catalytic properties of nanoparticles in a fast-and accurate multiscale framework. Finally, I presented our preliminary investigation on the use and application of machine learning methods to predict forces and energies in subnano systems with the same accuracy of electronic structures methods at a fraction of their cost.

‘My work raised interest both from an experimental and theoretical perspective, followed by the blossoming of fertile discussions and great networking opportunities with leading experts in the audience. The possibility to attend presentations from scientists outside my field further enabled me to broaden my horizons and nurture my knowledge in big data. I was particularly impressed by Prof. Amanda Barnard plenary talk on “Capta-Driven Materials Design”. This presentation was indeed dedicated to machine learning methods and their use for material discovery: she demonstrated how material design can benefit from a revolutionary multidisciplinary approach which finds at its ground the synergic use of statistical learning methods as well as chemical physics numerical ones.

‘Overall, attending the XVII IMRC conference has been a fantastic experience because of the cutting-edge, state-of-the-art science discussed by the many speakers and its great location, Cancun. Thus I am grateful to RSC-SCI for their generous support through the Rideal Bursary.’

Kevin Rossi
PhD student
King’s College London

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