Starts 12 Jul 2023 11:00
Ends 12 Jul 2023 12:00
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CMSP Seminar (Atomistic Simulation Webinar Series): Electric-field-induced effects on H-bonded systems by first-principles simulations
Hybrid Seminar
Leonardo Building - Luigi Stasi Seminar Room
Giuseppe Cassone
(Institute for Chemical-Physical Processes, CNR-IPCF, Messina, Italy)
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 H2O in ammonia is capable of awakening system’s reactivity and turning the physical response of neat NH3 into a genuine chemical one.
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 H2O in ammonia is capable of awakening system’s reactivity and turning the physical response of neat NH3 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)