Liquid water is one of the key ingredients for life, and investigating its microscopic nature is an essential step in understanding various physical and chemical phenomena and technological applications. Nowadays data-driven approaches have opened novel and creative ways of understanding physical systems, including aqueous solutions. In this talk, I will introduce two methods we have applied to study properties like hydrophobicity, solvation, and structural characteristics of aqueous systems. The talk is divided into two parts. First I introduce the cavities. These cavities are empty spaces made by hydrogen bond networks and analysed through the Voronoi partitioning approach. We will see that both the hydrophobicity and solvation of polymers and amino acids in water are a function of the structural properties of those cavities. In the second part, I introduce new modern ways of Characterizing a molecular system and how an unsepervised machine learning approach can make an interpretation for complicated systems like a surfactant-water system.


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https://www.skyroom.online/ch/schoolofnanoscience/weeklyseminars