Virtual Seminar Series organized by the Department of Chemistry, Materials and Chemical Engineering "Giulio Natta" waiting to be able to resume the live activity
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Activity of catalytic materials has been studied by theoretical methods clarifying mechanistic aspects. In many cases, catalyst optimization is limited by the Linear-Scaling Relationships that link the properties of different intermediates on surfaces and end up in the activity volcanoes. Over the last years we have been gathering increasing evidence that complexity at different levels can act eliminating these dependencies and giving more degrees of freedom to the catalytic preparation .
 Pérez-Ramírez, J.; López, N. Strategies to break linear scaling relationships Nat. Catal. 2019, 2019, 971–976, DOI: 10.1038/s41929-019-0376-6
The formation and degradation of materials at the mesoscale, between the nano and the micro metre, are driven by coupled chemo-mechanical processes. Existing simulation techniques, such as molecular dynamics, Phase Field, and Kinetic Monte Carlo, are either limited in length/time scales or rely on assumption that break down at this mesoscale.
This talk presents a new method that combines (off-lattice) Kinetic Monte Carlo with a coarse-grained particle-based description of the material. Per-particle rates of dissolution and precipitation are derived from Transitions State Theory, featuring also the contribution from mechanical interaction. Simulation results on dissolution at dislocations and precipitation involving particle aggregation, show that the emerging mesoscale morphologies are indeed controlled by both mechanical interactions and chemical potentials.
The simulator, called MASKE, can be used for various material chemistries, is massively parallelized, and will soon be available for download on GitHub.
Halide perovskites are quickly overrunning research activities in new materials for cost-effective and high-efficiency photovoltaic technologies. Since the first demonstration from Kojima and co-workers in 2009, several perovskite-based solar cells have been reported and certified, rapidly improving power conversion efficiency. Recent reports demonstrate that perovskites can compete with the most efficient photovoltaic materials. Simultaneously, they still allow processing from solution as a potential advantage to deliver a cost-effective solar technology.
In the present talk, we will present new materials and preparation procedures that improve perovskite solar cells' lifetime without giving up on high power conversion efficiency. We will pay particular attention to the new materials' environmental impact, providing our prospect for future research investments.
December 11, 2020, 11:30 am
Membrane technology: the core of more sustainable processes?
Patricia Luis Alconero
Materials & Process Engineering (iMMC-IMAP), UCLouvain, Louvain-la-Neuve, Belgium
Research & Innovation Centre for Process Engineering (ReCIPE), Louvain-la-Neuve (Belgium)
June 19, 2020, 11:30 am
Signal and Data Processing Workflows for Untargeted Chemical Analysis: Sensor Array and Mass Spectrometry Analysis of Complex Gas Samples
Department of Electronics and Biomedical Engineering, University of Barcelona & Institute for Bioengineering of Catalonia, Barcelona Institute of Science and Technology