Modeling metal/metal oxide supports decorated with biomolecular systems in the gas phase and in solution at the nanoscale
27 Giugno 2019 ore 11:00
(Aula dei Seminari dell’Istituto di Biofisica, CNR – Pisa)
27 Giugno, ore 11:00
Susanna Monti e Giovanni Barcaro
Istituto di Chimica dei Composti OrganoMetallici– Pisa
Modeling metal/metal oxide supports decorated with biomolecular systems in the gas phase and in solution at the nanoscale
Abstract. Molecular dynamics simulations based on reactive force fields, parametrized against quantum chemistry and experimental data, are a powerful methodology to describe effectively structure and dynamics of hybrid materials made of a great variety of atomic and molecular components. This is because differently from the other types of force fields they can reproduce bond breaking and formation with an accuracy comparable to quantum chemistry descriptions but at a reduced computational cost.
Over the last few years, we have focused our investigations on the development of reactive force field parameters (ReaxFF approach) to improve the ability of these types of simulations to represent, describe and predict efficiently, structure and speciation of complex materials in different environmental conditions.
After long and accurate parametrization processes we obtained reactive force fields which were capable of describing realistically reaction mechanisms between the adsorbates and the supports, physisorption, chemisorption and self-assembly at the interface, surface reconstruction effects and solvent perturbations.
Although the results obtained in these studies were satisfactorily consistent with the theoretical and experimental literature the methodology is far from mature and new developments are needed to improve reliability and specificity.
Figure 1. Examples of computational models developed in our group. From left to right: functionalized gold nanoparticles in the bloodstream (thermal therapy against cancer cells); nanocellulose based eco-filters (i.e. to capture metal ions and dye contaminants) [2]; wood components in solutions and on selected catalysts (recycling biomasses) [3]; nucleation and growth of ZnO nanoparticles in a low temperature Plasma [4].
[1] S. Monti, V. Carravetta, H. Ågren Nanoscale 2016, 8, 12929; S. Monti, V. Carravetta, H. Ågren Small 2016, 12, 6134 (cover); S. Monti, G. Barcaro, L. Sementa, V. Carravetta, H. Ågren Nano Research 2018, 11, 1757 (cover).
[2] C.Zhu, S.Monti, A.P. Mathew ACS Nano 2018, 12, 7028.
[3] S. Monti, P. Srifa, I. Kumaniaev, J. S. M. Samec J. Phys. Chem. Lett. 2018, 9, 5233.
[4] G. Barcaro, S. Monti, L. Sementa, V. Carravetta J. Chem. Theory Comput. 2019, 15, 2010 (cover).