VIC and TAS Branch Technical Meeting Molecular Modelling Explained to MA Members

Source: Ivan Cole

In February, Dr Ernane de Freitas Martins (ICN2, Barcelona/Spain) presented to over 40 Materials Australia Victoria and Tasmania Branch and guests. Ernane is from ICN2 or Centre for Nanoscience and Nano-engineering which has a world leading reputation in both nano-technology and molecular modelling.

Dr Ernane showed attendees the most recent results obtained in collaboration with the Rapid Discovery and Fabrication team at RMIT University. He also presented the innovative molecular modelling method (NEGF-QM/MM) developed in ICN2, where both solvent and voltage effects can be taken into account in the simulations, which are being applied to corrosion science for the first time.

The results obtained by Dr Martins and our shared PhD students (José María Castillo, Mazhar Iqbal, and Michael Morgan), led by Dr Pablo Ordejón in ICN2, demonstrate the capabilities of the new method and its potential applications to electrochemistry problems.

The work is capable of building models that represent the real physical environment but can describe processes at the molecular and so lead to new understanding and chemical design principles. It is hoped that in time we will be able to virtually and rapidly design not just corrosion inhibitors but a wide range of active molecules.