Simulating Chemistry from Atoms to Devices: Next-Generation Reactive Molecular Dynamics
Date:
Lecture / Seminar
Time: 14:00-15:00
Lecturer: Dr. David Furman
Organizer: Department of Molecular Chemistry and Materials Science
Details: Dept. Chemistry, University of Cambridge
Abstract: Zoom Link:
https://weizmann.zoom.us/j/97142508810?pwd=S2Voc3BMYnh6RmFTYUxLbU ... Read more Zoom Link:
https://weizmann.zoom.us/j/97142508810?pwd=S2Voc3BMYnh6RmFTYUxLbUFjQXRGZz09
Until recently, computational studies of chemical reactivity were exclusively dealt with using quantum mechanical approaches, which severely limited the system's size and accessible time scales for simulation.
To bypass the need to solve Schrodinger's equation, and facilitate large-scale simulations for up to millions of atoms, both accurate and efficient models of the chemical bond have to be constructed.
I will present recent advances in the field of modeling chemical reactions in large-scale, complex systems (i.e. "dirty chemistry"), with a particular focus on ReaxFF reactive molecular dynamics.
Prominent applications from recent years will be highlighted, including: (a) discovery of the underlying operation principles of a novel laser-based mass-spectrometry technique,
and (b) prediction of the surprising chemistry that leads to the formation of several key precursors to biomolecules of life upon the collapse of a "primordial bubble".
Finally, I will present a new ReaxFF formulation that opens exciting new avenues for orders of magnitude more accurate simulations for long time scales.
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