CMSP Seminar (Atomistic Simulation Seminar Series) 12 July, 11:00hrs, Giuseppe Cassone

[CMSP Seminars Secretariat]

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CMSP Seminar (Atomistic Simulation Seminar Series)
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*Wednesday, 12 July 2023, 11:00 hrs*
*
IN PERSON: /Luigi Stasi Seminar Room (Leonardo Building, second floor)/*/
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/Zoom registration link: 
https://zoom.us/meeting/register/tJMkcuCvqTgtG91Lm5d1VsR1mZpC8h4tEzET//
/

Speaker: *Giuseppe Cassone* (CNR-IPCF, Institute for Chemical-Physical 
Processes, National Research Council, Messina, Italy)

Title: *Electric-field-induced effects on H-bonded systems by 
first-principles simulations
*

Abstract:

H-bonded systems are exposed to electric fields (EFs) in countless 
contexts. Nonetheless, /ab initio/ investigations on the effects carried 
by external EFs on liquid water and at the interface with air have only 
recently been reported, proving that the field modifies the vibrational 
selection rules [1], lowering the entropy [2], and triggering proton 
transfers [3].

After presenting how EFs change the free-energy landscapes of more 
complex reactions [4], some remarks will be given to purely /physical 
/field-induced effects on ammonia, where the /electrofreezing/ has been 
reported [5]. Finally, I will show how the inclusion of tiny amounts of 
H_2 O in ammonia is capable of awakening system’s reactivity and turning 
the /physical /response of neat NH_3 into a genuine /chemical/ one.

**


[1] G. Cassone /et al./,//PCCP//*21*, 21205 (2019)
[2] V. Conti-Nibali /et al./, JCP//*158*, 184501 (2023)
[3] G. Cassone, JPCL//*11*, 8983 (2020)
[4] G. Cassone /et al./, Chem. Sci. *8*, 2329 (2017)
[5] G. Cassone /et al./, JPCL//*13*, 9889 (2022)

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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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