CMSP Seminar (Atomistic Simulation Seminar Series) 28 February, 11:00hrs, by Prof. Piccini

[CMSP Seminars Secretariat]

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CMSP Seminar (Atomistic Simulation Seminar Series)
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*Wednesday, 28 February 2024, 11:00 hrs*
*/Luigi Stasi Seminar Room (Leonardo Building, first floor)/*/
/
/Zoom registration link: 
https://zoom.us/meeting/register/tJYkceivrTIqE9ALS4g_QA8B3Vz--ThR_0nW<https://zoom.us/meeting/register/tJwvd-GurTgjGtYpm4nYvlC4Oxj_ESD8k4V9>
<https://zoom.us/meeting/register/tJYkceivrTIqE9ALS4g_QA8B3Vz--ThR_0nW> /

Speaker:*  GiovanniMaria Piccini *(Università di Modena e Reggio Emilia)

Title: *Free energy sampling of catalytic processes at operando conditions*

Abstract:

Molecular dynamics (MD) serves as a crucial tool for studying the 
evolution of complex chemical systems. However, the exploration of 
significant metastable states, such as reactants and products, is often 
hindered by large free energy barriers separating them. To surmount 
these challenges and facilitate transitions between metastable states, 
the integration of enhanced sampling methods with machine 
learning-derived potentials proves to be a powerful combination.

These methods become of paramount importance when delving into the 
sampling of chemically activated events within catalytic systems, aiming 
to emulate realistic operando conditions. The objective is to describe, 
with atomistic precision, the thermodynamics, mechanisms, and 
ultimately, the kinetics of the process. This presentation will showcase 
practical applications addressing nanoconfined catalytic reactions. 
Examples include sustainable organic synthesis within biomimetic 
calixarene capsules and the heterogeneous conversion of biomass over 
solid/liquid interfaces in zeolites.

CMSP, Condensed Matter & Statistical Physics Section
http://www.ictp.it/research/cmsp.aspx

The Abdus Salam International Centre for Theoretical Physics
https://www.ictp.it/

    
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