Transformations of matter

We study the transformation mechanisms of matter by means of atomistic computer simulations. We address a range of different processes, including phase transitions, the formation of glasses, chemical reactions in condensed phase, and protein conformational changes. We develop and apply methodologies based on molecular dynamics or Monte Carlo trajectories, aimed at the reconstruction of free energy landscapes and kinetic networks. These techniques overcome the time scale problem connected to free energy barriers and provide fundamental qualitative and quantitative insight about the detailed transformation mechanisms.

Selected publications:

S. Pipolo, M. Salanne, G. Ferlat, S. Klotz, A.M. Saitta, F. Pietrucci, Navigating at will on the water phase diagram, Phys. Rev. Lett. 119, 245701 (2017) (link)

F. Pietrucci, Strategies for the exploration of free energy landscapes: unity in diversity and challenges ahead, Rev. Phys.  2, 32 (2017) (link)

C. Liu, A. Mafety, J.A. Queyroux, C. Wilson, K. Beneut, G. Le Marchand, B. Baptiste, P. Dumas, G. Garbarino, F. Finocchi, J.S. Loveday, F. Pietrucci, A.M. Saitta, F. Datchi, S. Ninet, Topologically frustrated ionisation in a water-ammonia ice mixture, Nat. Commun. 8, 1065 (2017) (link)

F. Pietrucci, A.M. Saitta, Formamide reaction network in gas phase and solution via a unified theoretical approach: toward a reconciliation of different prebiotic scenarios, Proc. Natl. Acad. Sci. U. S. A. 112, 15030 (2015) (link)

A.M. Saitta, F. Saija, Miller experiments in atomistic computer simulations, Proc. Natl. Acad. Sci. U. S. A. 111, 13768 (2014) (link)

Researchers:

Guillaume Ferlat, Karel Kunc, Fabio Pietrucci, A. Marco Saitta