The RADICAL project is a collaboration between multidisciplinary partners across Europe including University College of Cork (Ireland), HZDR (Germany), University of York (United Kingdom), National Technical University of Athens (Greece), Smartcom (Bulgaria) and UCC Academy (Ireland).
In this article, we introduce our partners at the National Technical University of Athens (NTUA), who lead the computational simulations of our atmospheric radical sensors.
The Computational Condensed Matter Physics and Materials Science Group (PI: Prof L. Tsetseris) at the National Technical University of Athens (NTUA) in Greece has extensive experience with modelling many different types of materials which are either used already in established technologies or have clear potential for emerging applications in various fields.
Using primarily quantum-mechanical calculations within the so-called Density Functional Theory (DFT) approach and Molecular Dynamics (MD) simulations, the group has performed extensive studies on, for example, standard electronic materials (e.g. Si or Ge), organic semiconductors, nanomaterials and two-dimensional materials, oxides and halide perovskites.
One of the main goals of the work at NTUA is the assessment of materials as building blocks in diverse types of devices, such as solar cells, transistors, light-emitting diodes, laser printing, batteries, and others.
Role in RADICAL
Within RADICAL, Prof Tsetseris and Dr Dimitrios Kaltsas from NTUA have been conducting DFT and MD studies on the structural and electronic properties of Si nanowires (NW) and on the interactions between atmospheric radicals and ambient molecules with candidate sensing groups which are anchored on the facets of the NWs.
For example, the animation on the right is a simulation of the reaction between alkenes (long chain) and ozone (three red atoms).
The NTUA team working on RADICAL include:
Prof. Leonidas Tsetseris – Professor of Physics, Department of Physics, NTUA
Dr. Dimitrios Kaltsas – Postdoctoral researcher, Department of Physics, NTUA
Read more: “Simulating radical-sensor interactions with NTUA” guest blog by Prof. Leonidas Tsetseris
Find NTUA’s latest research on radical-sensor interactions through our RADICAL data repository here.