Manipulating molecules with mirrors: multi-scale molecular dynamics simulations of polaritonic chemistry
- Thursday 22 November 2018
2333 CC Leiden
When photoactive molecules interact strongly with confined light modes inside an optical cavity, new hybrid light- matter states can form, the so-called polaritons. These polaritons are coherent super-positions of excitations of the molecules and of the cavity photon. Recent experimental and theoretical works suggest that access to these polaritons in cavities might provide a totally new and attractive paradigm for controlling chemical reactions [1,2]. However, designing cavity parameters to control chemistry requires a theoretical model with which the effect of the light-matter coupling on the molecular dynamics can be predicted accurately. Therefore, we have developed a multi-scale quantum mechanics/molecular mechanics (QM/MM) molecular dynamics simulation model for photoactive molecules strongly coupled to confined light modes . After presenting our model, I will show the results of simulations with thousands of molecules inside an optical cavity. These simulations illustrate how interaction with confined light affects the outcome of ultra-fast photochemical reactions. I will end the talk with a brief discussion of how strong coupling can be used for coherent light harvesting .
- Hutchison et al, Angew. Chem. Int. Ed., 51, 1592 (2012)
- Galego et al, Nat. Comm. 7, 1384 (2016)
- Luk et al, J. Chem. Theory Comput. 13, 77 (2017)
- Groenhof & Toppari, J. Chem. Phys. Lett. 9, 4848 (2018)