Francesca Mocci

Great meeting! 🎉 Thanks to the local organizers @accosycost.bsky.social @kateium.bsky.social and all participants. Valuable discussions on the GEP 📝, gender balance ⚖️ in physics, computational & material chemistry, and survey analysis 📊. Excited to keep working on the manuscript! ✍️✨

Deep Eutectic Solvents Meet Non-Aqueous Cosolvents: A Modeling and Simulation Perspective─A Tutorial Review Deep eutectic solvents (DESs) have recently gained attention due to their tailorable properties and versatile applications in several fields, including green chemistry, pharmaceuticals, and energy storage. Their tunable properties can be enhanced by mixing DESs with cosolvents such as ethanol, acetonitrile, and water. DESs are structurally complex, and molecular modeling techniques, including quantum mechanical calculations and molecular dynamics simulations, play a crucial role in understanding their intricate behavior when mixed with cosolvents. While the most studied cosolvent is water, in some applications, even a small content of water is considered a contaminant, for example, when the processes of interest require dry conditions. Only quite recently have modeling studies begun to focus on DES mixed with cosolvents other than water. This tutorial provides the first comprehensive overview of these studies. It highlights how modern molecular modeling increases our understanding of their structural organization, transport properties, phase behavior, and thermodynamic properties. Additionally, case studies and recent developments in the field are discussed along with the challenges and future directions in molecular modeling of DES in cosolvent mixtures. Overall, this review offers valuable insights into the molecular-level understanding of DES-cosolvent systems and their implications for designing novel solvent mixtures with tailored properties for various applications.

📢 New Article!

Explore how Deep Eutectic Solvents (DESs) interact with non-aqueous cosolvents using molecular modeling. This tutorial review highlights structures, properties, and applications.

A collaborative effort by authors from 3 countries within the COSY COST.

@cosy-action.bsky.social

Molecular motion in confined systems As part of the European Cooperation in Science and Technology, or COST Action, Working Group 2 of the COSY network focuses on developing efficient methods for describing the motion of molecules in con...

🎙️ Just out! A podcast on the cutting-edge work of WG2 of COSY COST ACTION CA21101 @cosy-action.bsky.social. Tune in & explore! ✨

Huge thanks to my great colleagues S. Perepelytsya, A. Laaksonen, T. Vasiliu, G. Brancato, L. Engelbrecht & @sonjagrubisic.bsky.social & @accosycost.bsky.social