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Department of Chemistry Marcella Iannuzzi

Accelerated Molecular Dynamics

We study dynamics and processes occurring in solid state materials and complex liquids, which have been tailored for specific applications, as catalysis, hydrogen/gas storage, species separation, electrochemical devices. Examples of recent works are: ions diffusion in hydrides, gas storage and stability in metal organic frameworks, solvation and transport in ionic liquids. To this goal, we frequently apply accelerated molecular dynamics techniques to disclose reaction pathways and phase transformation
mechanisms. We develop and apply methodologies to enhance the sampling of the phase space, explore
free energy surfaces, and investigate rare events.

Figure 3: Amine borame functionalisation of MOSFs. At room temperature and high concentration of -BH3 ligands, the structure evolves through a series of intermediate states, leading to the liberation of molecular hydrogen. The intermediate species have been characterised by means of NMR spectroscopy. Berke et al, Chem. Eu. J. (2017).