ESR 1: Antibacterial coatings of metallic surfaces: From ab-initio to large scale molecular dynamics simulations
- Host institution: University of Ioannina (UOI), Greece
- Supervisor: Prof. Christina Lekka (chlekka(at)uoi.gr)
- ESR 1: Yannick Fortouna
Objectives: Investigation of the early-stages of antibacterial growth and anti-fouling coatings on appropriate Ti-based or Fe-based surfaces by means of ab initio calculations (using DFT). Starting with the low index surfaces, the energetically favored faces, and the alloy’s atomic level possible growth ad-layer modes and/or patterns will be evaluated, aiming in revealing the combinations with the highest variety of chelation adatom/molecule sites. Structural, electronic, and bonding properties of antibacterial coatings on selective metallic surfaces will be studied.
The electronic charge density of the periodically reproduced molecule brush on the metallic surface will be determined aiming to reveal the charge distribution that may cause electrostatic repulsion as an alternative way to prevent bacteria deposition. Scale up using molecular dynamics in order to investigate how the surface features (chemistry, topography) will affect the interaction strength with the bacteria.
Expected Results: Understanding the structural, bonding and electronic properties of adsorbed organic molecules and complexes with known antibacterial properties on the prevalent metal-based surface. These calculations will predict the metallic surface with the lowest propensity for bacterial adsorption.
The ESR will travel abroad for research secondments at partner organisations of the BIOREMIA Network (e.g. at Montanuniversität Leoben- Austria, Universitat Autonoma de Barcelona- Spain, Ashland Specialities Ltd-Ireland) and will participate in specialised training meetings and international conferences.
ESR: Yannick Fortouna
University of Ioannina (UOI), Greece
Yannick Fortouna graduated in 2016 with a degree in Fundamental Physics from the University Paul Sabatier of Toulouse, France.