Séminaire/Seminar - Into the dynamics of complex molecular systems - Giovanni M. Pavan

Mercredi 15 mars 2023 à 16 h / Wednesday March 15, at 16:00

Sorbonne Université - Campus Pierre et Marie Curie - 4 Place Jussieu - 75005 PARIS - IMPMC - Barre 22-23 - 4e étage  - salle 401

Giovanni M. Pavan
1 Department of Applied Science and Technology, Politecnico di Torino, Corso Duca degli Abruzzi 24, 10129 Torino, Italy

2 Department of Innovative Technologies, University of Applied Sciences and Arts of Southern Switzerland, Polo Universitario Lugano, Campus Est, Via La Santa 1, CH-6962 Lugano-Viganello, Switzerland

Abstract
Nature uses self-assembly for building complex supramolecular systems with fascinating functional properties. In these systems, the constitutive units self-organize via reversible interactions generating higher scaleassembled structures/entities that are in continuous dynamic exchange and communication with each other and with the external environment. Such innate dynamics imparts to these materials/systems unique properties as, e.g., the ability to respond to specific stimuli, to dynamically adapt and reconfigure their structure, to convert energy into autonomous behaviors¹
or to control chemical reactivity within them. Learning the principles to rationally design artificial molecular systems with similar programmable behaviors1 would be a breakthrough in many fields, but the microscopic details of their dynamic behavior and the key factors controlling them remain often prohibitively difficult to elucidate.
Multiscale molecular models² advanced computer simulations³ and machine learning⁴ may offer a key support to reaching such an ambitious goal.
In this presentation I will show some examples of how the rich, multilayered dynamics of complex molecular systems may have a profound impact on emergent properties such as, e.g., stimuli-responsive⁵ reactive⁶ or autonomous bioinspired behaviors⁷ to mention a few. I will discuss recent efforts conducted in our group tounravel the intricate communication networks present in innately dynamic complex supramolecular systems⁸ and to develop high-dimensional descriptors capable of tracking local fluctuations emerging within them that are key for their
ensemble properties but typically difficult to detect^9.

The results that we are obtaining have a general character and are bringing us new knowledge, challenging in a broadsense classical paradigms in chemistry and materials science¹⁰.

References:
1. Aida, T.; Meijer, E.W. & Stupp, A. I. Science, 2012, 335, 813
2. (a) Bochicchio, D. & Pavan, G. M. ACS Nano 2017, 11, 1000-1011; (b) De Marco, A. L.; Bochicchio, D.; Gardin, A.; Doni,
G. & Pavan, G. M. ACS Nano 2021, 15, 14229-14241
3. Bochicchio, D.; Salvalaglio, M. & Pavan, G. M. Nature Commun. 2017, 8, 147
4. (a) Gardin, A.; Perego, C.; Doni, G. & Pavan, G. M. Commun. Chem. 2022, 5, 82; (b) Gasparotto, P.; Bochicchio, D.; Ceriotti,
M. & Pavan, G. M. J. Phys. Chem. B 2020, 124, 589-599
5. Lionello, C.; Perego, C.; Gardin, A.; Klajn, R. & Pavan, G. M. ACS Nano 2023, 17, 275-287; (b) Bochicchio, D.;
Kwangmettatam, S.; Kudernac, T. & Pavan, G. M. ACS Nano 2019, 13, 4322-4334
6. (a) Delle Piane, M.; Pesce, L.; Cioni, M. & Pavan, G. M. Chem. Sci. 2022, 13, 11232-11245; (b) Pesce, L.; Grommet, A.;
Klajn, R. & Pavan, G. M. JACS 2020, 142, 9792-9802
7. Lionello, C.; Gardin, A.; Cardellini, A.; Bochicchio, D.; Shivrayan, M.; A. Fernandez, A.; Thayumanavan, S. & Pavan, G.
M. ACS Nano 2021, 15, 16149-16161
8. Crippa, M.; Perego, C.; de Marco, A. L. & Pavan, G. M. Nature Commun. 2022, 13, 2162
9. (a) Crippa, M.; Cardellini, A.; Caruso, C. & Pavan, G. M. ArXiv 2022, DOI:10.48550/arXiv.2212.12694; (b) Caruso, C.;
Cardellini, A.; Crippa, M.; Rapetti, D. & Pavan, G. M. ArXiv 2023, DOI:10.48550/arXiv.2302.09673.
10. (a) Cioni, M.; Polino, D.; Rapetti, D.; Pesce, L.; Delle Piane, M. & Pavan, G. M. J. Chem Phys. 2023,
DOI:10.1063/5.0139010; (b) Rapetti, D.; Delle Piane, M.; Cioni. M.; Ferrando, R. & Pavan G. M. ChemRxiv 2022,
DOI:10.26434/chemrxiv-2022-7wfm9