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Marco Cecchini: "Molecular Self-assembly: From Empirism to Determinism"

Wann 02.02.2012
von 13:15 bis 14:00
Wo FRIAS Lecture Hall, Albertstr. 19, 79104 Freiburg
Kontakttelefon +49 761 203 97418
Teilnehmer Open to University employees
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Marco Cecchini
Laboratoire d'Ingénierie des Fonctions Moléculaires ISIS, Strasbourg, France


Molecular Self-assembly: From Empirism to Determinism

Molecular self-assembly is one of the most important concepts of the 21st century. Strikingly, despite the rational design of molecules for pharmaceutical applications is well established, only few are the attempts to formally refine predictions of self-assembly in material science. Here we use atomistic molecular dynamics to simulate the recognition of complementary hydrogen-bonding modules that form 2D supramolecular networks at surfaces. We describe the transition path from the melt to the crystalline hexagonal phase and show that self-assembly proceeds through a series of intermediate states featuring a plethora of polygonal types. Finally, we design a novel bicomponent system possessing kinetically improved self-healing ability in silico, thus demonstrating that a priori engineering of 2D self-assembly is possible. Within the common framework of partition functions, we endeavor to correlate state-of-the art chemical design, programming and/or engineering of reversible self-assembly events in a step towards quantitative predictions and ab initio molecular design.