NATIONAL RESEARCH PROJECT

This project addresses confined molecular systems, encompassing a concept broader than just the spatial cage-like confinement concept and/or preassure-exerted situations. We are aimed to provide a computationally sound and experimentally tractable foundation for the prediction, control, and modification of the properties and the behavior of specific confined molecular systems towards both their fundamental understanding and their useful technological applications.

Our methodology of choice includes first-principles modelling, multi-scale computational simulation, atomistic theory and selected experiments on critical molecular systems under  different confinement  environments  such as the surface of technologically relevant nanomaterials, helium nanodro-plets, and the interior of carbon nanotubes, including exposures as a function of preassure and temperature.

A specific challenge will be to properly characterize thecontact región at the interface  between a molecule and its local confinement, often an object which necessitates a mesoscopic, yet quantum-mechanical treatment, using first-principles approaches to characterize the underlying intermolecular interactions.