(UPDATED) CMSP Seminar (Atomistic Simulation Seminar Series) 6 November, 11:00AM, by V. Kapil

[CMSP Seminars Secretariat]

*UPDATED title and abstract:*

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CMSP Seminar (Atomistic Simulation Seminar Series)
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*Wednesday, 6 November 2024, 11:00AM*
*/Luigi Stasi Seminar Room (Leonardo Building, 1st floor)/*/
/
/Zoom: https://zoom.us/meeting/register/tJ0qce2hqzojHtMpciJWirFOqMUXH7MX8VmT
<https://zoom.us/meeting/register/tJ0qce2hqzojHtMpciJWirFOqMUXH7MX8VmT> /

Speaker:*  Venkat Kapil*** (University of Cambridge)

Title: *The first-principles behaviours of nanoconfined water: towards 
superionic water at accessible conditions? *

Abstract:

Understanding water behavior in nanocavities is relevant to technologies 
in water treatment and energy. I will present computational studies of a 
water monolayer confined in a graphene-like channel using a predictive 
approach combining electronic structure theory, machine learning, and 
statistical sampling [1]. We find monolayer water exhibits rich phase 
behavior sensitive to van der Waals pressure. Besides ice phases that 
defy ice rules [2], we predict a superionic phase at milder conditions 
than bulk, with high electrical conductivity exceeding that of battery 
materials. Finally, quantum nuclear motion lowers the onset of 
superionic water dramatically. Our work shows that nanoconfinement could 
be a route to exploiting superionic water at ambient conditions.

[1] Kapil, Schran, Zen, Chen, Pickard, & Michaelides (2022) Nature. 
https://doi.org/10.1038/s41586-022-05036-x 
<https://doi.org/10.1038/s41586-022-05036-x>

[2] Ravindra, Advincula, Schran, Michaelides, & Kapil (2024) Nature 
Comms. https://doi.org/10.1038/ <https://doi.org/10.1038/s41467-024-51124-z>



http://www.ictp.it/research/cmsp.aspx

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

    
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