Joint Monash/CSIRO Distinguished Guest Seminar by Professor Guillaume MAURIN, – Institut Universitaire de France

Event Name Joint Monash/CSIRO Distinguished Guest Seminar by Professor Guillaume MAURIN, – Institut Universitaire de France
Start Date 1st Dec 2016 10:30am
End Date 1st Dec 2016 11:30am
Duration 1 hour
Description

Molecular simulations have largely contributed to the emergence of Metal Organic Frameworks (MOFs) not only for the resolution of the crystal structures of the most complex and poorly crystallized solids but also to enumerate all the plausible structures constructed by the assembly of a large diversity of inorganic and organic building blocks. Besides this in silico design of novel MOFs which has been only rarely validated so far by the post-synthesis of the desired material, a computational effort has been deployed to modulate the chemical and topological features of existing architectures specifically targeted for societally-relevant applications.

Molecular modelling has been frequently used to guide interpretation of the experimental data by providing a deep understanding of the microscopic adsorption/diffusion mechanism. Rational approach using advanced statistical methods and algorithms nicely completed the molecular simulation approaches with the objective to drive the synthesis effort towards tuned materials with the required features for an optimization of their properties.

The objective of this presentation is to highlight the invaluable contribution of the computational approaches from the birth of novel MOFs and their structure elucidations to the characterization and rationalization of their properties, throughout recent advances our groups and other have made in this field.

This event is co-hosted by CSIRO and the Department of Chemical Engineering, Monash University