Interactions, Spectroscopy and Dynamics of Many-Atom Systems

Physical and Analytical Chemistry Seminar

Lecturer: Dr. Barak Hirshberg

17-17 Jun 2018 @ 12:30

Location: Faculty Seminar Room


Molecular simulations have advanced in recent years to the point of being able to address realistic, complex systems. They can provide insight into various issues: the structure and chemical properties of condensed phase systems, dynamics of chemical processes in time and experimentally observable spectroscopic signatures.

In this talk, I will present results obtained using both state-of-the-art methods as well as a newly developed approach for several challenging systems:

(1) Polynitrogen materials, made entirely out of nitrogen atoms. These materials are fundamentally interesting, due to their unique bonding, but may also find application as energetic materials. My calculations predict a first metastable molecular crystal made of a polynitrogen molecule.

(2) N2O5, an important atmospheric species, whose main removal mechanism is through the interaction with aqueous aerosols. I characterize in detail the interactions of N2O5 with water using molecular dynamics simulations of the scattering of N2O5 from the air/water interface.

(3) Systems in which nuclear quantum effects are important. I will present a new method for describing approximate quantum dynamics of large molecules, with specific applications to vibrational spectroscopy of biomolecules.

All of these examples emphasize the power of molecular simulations in the study of chemical and physical processes.