PEOPLE

Research Summary:

See Dr Tilocca's latest Research Highlights here:

A new feature of the water-titania interface





Current research topics are: (1) Bioactive Glasses: Multiscale MD simulations are performed to understand how the glass composition affects the response of bioglasses to a living environment, critical for the biomedical applications of these materials: medium-range structural features of large glass samples are modelled using classical MD, whereas Car-Parrinello MD is used to study the reactivity at the glass surface, and its interface with biological/aqueous media. Ion migration within the glass network is also being modelled through MD. (2) Glass vectors for cancer radiotherapy: We are exploring the properties of aluminosilicate glass compositions used as carriers of yttrium radioisotopes for in-situ radiotherapy of cancer. (3) TiO2 surfaces: We perform DFT and CPMD simulations, in connection with STM experiments, to understand in detail how water is adsorbed on clean and defective rutile and anatase surfaces, which is of critical importance for most photocatalytic applications of these materials.(4) Maya Blue (MB) hybrid materials: MB is an inorganic-organic complex formed by the indigo dye and inorganic clays, whose unusual resistance to natural and chemical attacks is still an open puzzle: we perform MD and TDDFT simulations to identify the guest-host interactions responsible for the properties of this pigment.

Further information here: http://www.ucl.ac.uk/~uccaati/research_activity_new.html



Computer Simulations...

Keywords:

Maya Blue, Titanium Oxides, Glass Dissolution, Ion Migration, Molecular Adsorption, Oxide Surfaces, Bioactive glasses, Molecular dynamics

Group: