Distinguished seminar: “Identification and design of porous crystalline materials for applications in Energy”

Summary

In close collaboration with experimentalists and industry, we develop and apply both quantum and classical simulation methodology to study complex materials and molecules with applications in energy. The systems we are currently focusing on include, among others, porous crystalline materials. This lecture will focus on them, discussing the state of the art, current work and what we foresee in the short and long term.

Short Bio

Sofia Calero leads the Materials Simulation & Modelling group (https://www.tue.nl/en/research/researchers/sofia-calero/). The group focuses on application of simulation for renewable energies and energy efficiency, and on the development of force fields, algorithms and simulation methods to reverse engineer the properties of materials.   One of the hallmarks of Calero’s research is bridging the gap between computational physics-chemistry and industry. An important part of her research activity is carried out in close collaboration with large and small industries that benefit from the knowledge and scientific transfers that her group develops. Together, using advanced simulation techniques, they are successfully unraveling many mechanisms involving multifunctional nanostructured materials.   Calero is a prolific author (> 250 papers), editor and organizer, and one of the originators of the software RASPA (molecular simulation software for adsorption and diffusion in flexible nanoporous materials, www.iraspa.org) and iRASPA (GPU-accelated visualisation software for materials scientists). Calero received several grants and awards, including the Marie Curie Excellence Award (2005), ERC Consolidator Grant (2012-2016), Salvador de Madariaga Grant (2016), Dutch VPP-KNAW grant (2017), Spanish Royal Society of Chemistry awards for Young Researchers (2005) and for Scientific Excellence (2018) and Irene Curie Grant (2020). Her research involves the application of molecular simulation to industrially relevant systems and the development of force fields, algorithms and simulation methods to reverse-engineer properties of porous materials.