Date:
Wed, 01/06/2022 - 13:00 to 14:00
Location:
Seminar Hall, Los Angeles Building
Mr. Itai Zakai, supervised by Prof. R. Benny Gerber, Institute of Chemistry, The Hebrew University, will give a Ph.D. lecture on Wednesday, June 1st 2022, at 13:00, Seminar Hall, Los Angeles Building.
The title of the talk will be: Unraveling the Mechanisms of Complex Atmospheric Reactions by Ab-Initio Molecular Dynamics Simulations
Abstract:
Ab Ini&o Molecular Dynamics (AIMD) is a powerful and well-established method for simula&ng
chemical reac&ons and has provided over the years valuable insights into the microscopic details of
many chemical processes. It allows the computa&on of classical trajectories that are generated by
using forces computed “on the fly” from electronic structure calcula&ons.
In this talk I will overview my Ph.D. research, in which we applied AIMD to unravel the dynamics
and mechanisms of complex reac&ons of atmospheric relevance. As an example, I will discuss our
study of the halogen exchange reac&on in aerosols and at the surface of water, and discover its
water-catalyzed mechanism. This will lead to a discussion on the surprising role of non-covalent
Halogen- bonds in the Halogen Exchange reac&on, and their compe&&on with Hydrogen- bonds.
At the end of the talk I will briefly men&on other results obtained during the course of my Ph.D.
These are studies of mechanisms of other reac&ons, also explored by AIMD.
Publica(ons:
1. Zakai I., Karimova N.V., Stropoli S., Johnson, M.E., Gerber R.B., Stability of halogen-bonded and hydrogen-
bonded complexes and the halogen exchange reac(on in water (HOX)(Y-
), X,Y=Cl, Br, I , in prepara?on.
2. Daub C.D., Zakai I., Valiev R., Salo V.T., Gerber R.B., Kurten T., Energy transfer, pre-reac(ve complex
forma(on and recombina(on reac(ons during the collision of peroxy radicals Phys. Chem. Chem. Phys. 24,
10033-10043 (2022)
3. Zakai I., Grinstein D., Welner S., Gerber R.B., Structures, Stability, and Decomposi(on Dynamics of the
Polynitrogen Molecule N5
+B(N3)4
– and Its Dimer [N5
+]2[B(N3)4
–]2 J. Phys. Chem. A 123, 34, 7384–7393 (2019)
4. Zakai I., Varner M.E., Gerber R.B., Concerted transfer of mul(ple protons in acid–water clusters:
[(HCl)(H2O)]2 and [(HF)(H2O)]4 Phys. Chem. Chem. Phys. 19, 20641-20646 (2017)