Ilaria Gimondi

Ilaria Gimondi studied Chemical Engineering at “Politecnico di Milano” (Milan, Italy), where she got both her Bachelor with honours and her Master Degree with honours, in 2013 and 2015 respectively. She developed her interest for research during her final year work of thesis, which was focused on the ab initio quantum mechanical theoretical study of a combustion reaction (propyne and ground state oxygen).
She then started her PhD in November 2015, joining the department of Chemical Engineering at UCL.

Research project

Title: Molecular modelling of nucleation and polymorphic transformations of organic crystals.

Crystallisation is a fundamental process in fields such as the manufacturing of fine chemicals, advanced materials, and active pharmaceutical ingredients. In particular, the way in which molecules are arranged in the crystal lattice determines the properties of the material. For such reason it is of primary importance to understand how the crystallisation mechanisms act at the molecular scale in order to design and control crystallisation processes themselves. Standard Molecular Dynamics simulations, however, cannot access typical phenomena occurring during this process, such as nucleation and polymorphic transformations, since they take place with large free energy barriers and longer timescales than the ones observed in such simulations. Such timescale issues can be circumvented by applying enhanced sampling techniques.
In this PhD project the application of enhanced sampling methods, such as metadynamics, to the study of nucleation and polymorphic transformations of organic molecules will be extensively explored. These tools will be employed for the study of the crystallisation of relevant molecules. Moreover, emphasis will be put on the development of simulation protocols enabling the systematic study of molecules characterised by significant conformational flexibility.

Education

Bachelor degree in Chemical Engineering, Politecnico di Milano, Italy, 2013
MSc in Chemical Engineering, Politecnico di Milano, Italy, 2015