Rational design of functionalized nanoparticles: Theory meets Experiments 2021
Location: Istituto Italiano di Tecnologia (IIT), Genova, Italy
Organisers
The functionalization of nanoparticles is at the frontier of nanoscience, forming the basis of key enabling technologies for the European Union.1 In recent years, multiple studies have shown haw the nanoparticles can be functionalized to produce nanodevices with unique properties. These have led to a wide range of applications in fields including pollutant removal, chemosensing, cancer diagnostics and therapy, and even catalysis.2-11
Importantly, the functionality of a nanoparticle is determined by its chemical structure, which can have complex mixtures of sizes and shapes. In some cases, nanoparticles feature a coating layer of organic molecules that strongly affect their properties and functionality. These molecules forming the coating monolayer regulate self-organization, dispersion, solvation, solubility and other crucial properties. The understanding nanoparticle’s inter- and intra- molecular interactions, e.g. of the building blocks of coating monolayer, or with solvent, ions, matrix, membranes etc.) is crucial when developing nanoparticle-based applications for human health and technology. However, there is still very poor understanding of the fundamental nanoparticle’s behavior, particularly at the level of the outer coating monolayer, limiting our ability to rationally design functionalized nanodevices.12-26
In this scenario, computational modeling and simulations, integrated with experiments, is a powerful approach to increase our atomic-level understanding of the fundamental nanoparticle structure and behavior. Multiscale computational simulations, spanning from ab initio simulations, classical molecular dynamics simulations or coarse-grained models, can clarify the organization of the coating ligands or nanoparticles’ interaction with materials and biological environment. For this reason, the proposed workshop will focus on the current challenges in computational simulations of nanoparticles, including their functionalization, from catalysis (nanozymes) to membrane-interacting nanoparticles. In addition, the workshop will take advantage of several experimentalists working on functionalizing of nanoparticles. Ultimately, we will discuss and debate on how computational methods can further evolve to build novel tools for a deeper understanding of nanostructures and nanomaterials and guide the rational design of nanoparticles having intelligent functionalities.27-32
References
Adam Pecina (Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences) - Organiser
Greece
Zoe Cournia (Biomedical Research Foundation, Academy of Athens, Greece) - Organiser
Italy
Marco De Vivo (Istituto Italiano di Tecnologia) - Organiser