Molecular Simulation & Modelling
The Molecular Simulation & Modelling (MSiM) research group of Sofia Calero conducts research focusing on the study and design of nanostructured materials and complex molecules. With the help of molecular simulations, the group aims to provide a solid basis for the development of new multifunctional materials for adsorption/absorption, energetics and gas and liquid transport and reaction. The group is interested in processes that combined with control at the molecular level will have far reaching implications, both in basic science and in technological applications.
INVENTING MATERIALS TO MEET TODAY'S ENERGY AND ENVIRONMENTAL CHALLENGES
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Porous materials for clean energy
The MSiM group tackles current limitations on the simulation of adsorption isotherms, diffusion properties, adsorption (and absorption) energetics, gas and liquid transport and reaction (e.g. water splitting, carbon dioxide dissociation, hydrogen production, natural gas and biogas purification).
Student Opportunities
Join us! We are a newly formed group constantly looking for hard working and enthusiastic researchers at all levels. You can check our most recent publications to get an idea of the type of work we do.
Are you interested in working with us or discussing past or recent developments in the field? We invite you to contact our PI Sofia Calero or any of the group members.
Machine Learning & Porous Materials
The MsiM group combines computer simulations with Machine Learning algorithms to identify (and eventually to design) high-performance porous materials for optimizing energy devices and for crystals and mixed matrix membranes to be used for optimizing industrial processes.
Meet some of our Researchers
Force Fields for Porous Materials
The screening of structures and the use of Machine Learning let glimpse the enormous potential of molecular simulation, but the lack of efficient and transferable force fields is the Achilles heel that greatly limits this potential. The MSiM group works in the development of force fields able to overcome limitations such long parameterization time, non-reproducible parameterization and trade-off between transferability and accuracy.
Recent Publications
Our most recent peer reviewed publications
Contact
Contact
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Visiting address
Cascade 3.11De Zaale5612 AJ 777 plataformaThe Netherlands -
Postal address
Department of Applied PhysicsPO Box 5135600 MB 777 plataformaThe Netherlands -
Teamlead
Sofia Calero