Seminario: Understanding nucleation- From atomic systems to molecular systems

abril 14 2017 10:43.

Seminario: Understanding nucleation- From atomic systems to molecular systems

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El lunes 17 de abril, el Dr. Gareth Tribello, visitante de Queen's University of Belfast, dictará el seminario: Understanding nucleation- From atomic systems to molecular systems, a las 14:30 hs en el aula 409 de la Facultad.


Resumen en inglés:


Nucleation is the first step in the formation of a crystal from solution or the melt and is a process that has been extensively studied using computer simulations.  In the majority of these studies systems composed of atoms have been simulated as there was insufficient computer power and insufficient know-how to simulate more-complex, molecular materials.  Increasingly though studies are now appearing in which the nucleation of a molecular material is examined.  Such simulation work is vital as when molecular systems nucleate they often show behaviour that is not consistent with the predictions of classical nucleation theory.  At the same time, however, there are far fewer tools for studying trajectories in which a molecular solid is observed to nucleate than there are tools for studying the nucleation of atomic systems.  With this in mind I will, in my talk, discuss the recent work that we have performed on the nucleation on Lennard Jones and what currently prevents us from applying these same techniques to study the nucleation of a molecular solid.  I will then discuss some recent work we have performed on trying to develop order parameters for studying the nucleation of molecular systems.  In closing I will then discuss machine learning algorithms and how these tools might be applied to these problems.