SeRC MD seminar: Formation of a new archetypal metal-organic porous material from a simple monatomic system of particles

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The talk will be given by Prof. Alfredo Metere.

Time: 19th Dec, 2014, 15:15

Place: FA32, AlbaNova Univ Center (http://www.biox.kth.se/contact/maps/map1.htm),
3rd floor (2 floors down if you enter from South and 2 up if from North)

Please inform your colleagues about this seminar.

Abstract:
Metal-Organic Frameworks (MOFs) represent a class of porous crystalline materials that are formed, as their denomination suggests, by the reaction of metal-oxide clusters with carboxy- and amino- terminal organic ligands. They are of high interest for hydrogen and carbon dioxide adsorption, storage and capture. The physics governing the formation of such compounds is believed to be self-assembly. We obtained an archetypal MOF-like structure, exhibiting a novel topological net β€œalm” (RCSR database denomination). Our innovative work proved that thermodynamically stable structures can be formed by a single-component system of particles interacting via spherically symmetric pair potential, thus confirming the self-assembly hypothesis. The absence of chemical order in our simulated system explains why the topology-based rational design for real MOF
structure synthesis is possible and it works. Another conclusion that can be drawn from this simulation is that such structures are more general than MOFs and could possibly be found in other, completely different physical systems, like colloids.