Title of the Research: Atomistic simulations of adhesion of graphene-based coatings in combination with magnetic layers

Description: Drag reduction in automotive and aeronautical components is a key sustainability strategy to improve efficiency, reduce energy consumption, and cut greenhouse gas emissions. In parallel, self-cleaning coatings allow to increase performance and reliability, while reducing maintenance costs. These two effects are deeply intertwined, being based on low-friction/low-drag and possibly (super- )hydrophobic interactions between surfaces and gasses. Hence, the microscopic understanding of the energetics and dynamics at the interface between air and lowdrag coated surfaces under high-speed conditions (potentially up to the supersonic and hypersonic regimes) could help the design and optimization of novel low-drag materials for terrestrial, aerial, and space applications. In this project, we will leverage state-of-the-art ab initio atomistic simulations and multi-scale approaches to tackle the potential low-drag and self-cleaning properties of graphene-based coatings. the target substrates will be aluminum and alumina. Therefore, the candidate will investigate the adhesion of ferromagnetic compounds on Al/Al2O3 substrates protected with a top layer of h-BN/graphene, as innovative components that could produce magneto-friction effects for O2, slip condition for N2, and at the same time act as a potential radar-frequencies absorbing material. The candidate will have to perform ab initio calculations both in the gas-phase and in the condensed ones: bulk and hybrid. Experience with calculations with magnetic systems and/or using software packages such as ORCA, CP2K, MOLCAS, and QuantumEspresso will be considered a plus.

The project has been commissioned by international and national companies and it represents an opportunity to get in contact with their R&D area.

Curricular requisites and academic titles:

• Ph.D. in Physics
• Ph.D. in Chemical Sciences
• Ph.D. in Materials Science
• Equivalent qualification obtained abroad in the scientific field related to the subject of the call

Duration of the contract

1 year (1/12/2023-30/11/23). Possibility to delay the start date. Possibility of renewal.

Salary

About 1600 euros net after taxes.

Address:

Department of Chemistry "Ugo Schiff", Via della Lastruccia, 3-13 Sesto Fiorentino (FI)

Official Link of the call:

https://titulus.unifi.it/albo/viewer?view=files%2F005231657-UNFICLE-911186b7-a2f4-45ba-834f-670a00a81106-000.pdf

Please contact Prof. Federico Totti ([email protected]) if interested