MolSimEng 2021 program

Also online (links will be emailed to registered participants).

9:15. Welcome by Marco De Vivo (CECAM-IT-SIMUL director)

Chairman:  Guido Raos

9:30. Michele Parrinello (Italian Institute of Technology, Genova): “Machine learning and molecular dynamics"

10:15. Alberto Giacomello (Università di Roma "Sapienza"): "From anaesthesia to energy materials: Gas-induced drying of nanopores"

11:00. Break

Chairman:  Antonio Di Carlo

11:30-12:30: flash presentations of posters P1-P11 (4 minutes each).

12:30-14:30 (next door in MA2). Lunch and poster session

Chairman: Daniele Marchisio

14:30. Marcella Iannuzzi (University of Zurich, CH): "Osmotic transport at the aqueous graphene and hBN interfaces from ab initio molecular dynamics simulations"

15:15. Alejandro Franco (University of Picardy, FR): "Digital Twins of Battery Manufacturing Processes"

16:00. Break

Chairman: Christian Pomelli

16:15. Andrea Arsiccio (Politecnico di Torino): "Engineering proteins with tailored temperature stability: Applications of implicit solvent molecular dynamics simulations"

16:35. Giacomo Buccella (Politecnico di Milano): "On the ageing of polyethylene subject to plasma discharges: A computational approach"

16:55. Matteo Ferri (Politecnico di Milano): "First-principles microkinetic analysis of the structure sensitivity of the CO2 hydrogenation reaction over Nickel"

17:15. Farewell. 

Registration