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Predicting molecular self-assembly at surfaces

Molecular self-assembly at surfaces is a prominent example of self-organization of matter with outstanding technological applications. The ability to predict the structure of the self-assembled monolayer (SAM) formed at equilibrium is of great fundamental and technological importance. During this project I developed a self-consistent theory for a first-principle interpretation of 2D self-assembly based on modeling and statistical thermodynamics.

The framework provides access to the thermodynamic stability of the SAM and to its concentration and temperature dependence. This allows to study competitive equilibria at surfaces and to rationalize the 2D polymorphism as evidenced by scanning probe techniques.

I worked on this project during my PhD at the University of Strasbourg under the supervision of Dr. Marco Cecchini (ifmlab).