NOTsoQUANTUM · Realistic simulations of polaritonic chemistry
Horizon 2020 — Marie Skłodowska-Curie Actions
- Duration
- 2022-09-01 → 2025-08-31
- EU contribution
- €245,732
- Participants
- 2
- Scheme
- MSCA-IF
Lines connect the coordinator with its partners.
Results in brief
NOTsoQUANTUM: Realistic simulations of polaritonic chemistry
In conventional chemistry, molecules interact with light in a regime termed “weak coupling”, meaning that during their interaction, light does not significantly perturb the molecules, but simply acts as an irreversible energy source that brings the molecules to a higher energy state. In more visual terms, light interacting with a molecule can be understood as a ball “kicked“ up-hill, where light provides the energy “kick” to the molecule. Depending on the energy of light, different states of the molecule are accessed. For instance, in solar cells, sunlight absorbed by molecules slightly redistributes their electrons, eventually converting it to electrical current. In the opposite regime, known as “strong coupling”, the interaction between light and matter is no longer “irreversible”: after light “kicks” a molecule, the molecule is able to “kick” the light back. Such back and forth “kicking“ essentially represents a continuous energy flow between the light and the molecule, and is responsible for the formation of new states called polaritons that do not exists in the standard “weak coupling” regime. In recent years, the field of polaritonic chemistry has become increasingly popular as a new means to manipulate chemical processes with light by the formation of these new polariton states. Because these states are mixed consisting of both light and matter, they have hybrid properties and can potentially harness the best of both worlds. To fully exploit the potential of both weak and strong light-matter interactions for targeted applications with molecular platforms, it is essential to develop a detailed microscopic understanding of the underlying physical and chemical phenomena. Towards this end, the overall goal of the present proposal is to explore the effect of the environment, such as the role played by disorder and vibrations, as well as the interplay between different molecular spin states, and how these impact the nature of weak and strong light-matter interactions. A particular focus on which aspects may be understood by classical means without invoking the quantum nature of neither light nor matter will be given, paving the way towards more realistic simulations of molecular polaritons where a full quantum treatment is prohibitive.
Data: CORDIS, © European Union
Project objective
Polaritonic chemistry is an emerging field aiming to manipulate chemical dynamics and reactivity as well as material properties through the formation of polaritons. These are hybrid light-matter states emerging from the interaction between molecular transitions and confined light modes, leading to unique properties in the so-called strong coupling (SC) regime. Recent investigations have demonstrated several examples where polaritonic states prove beneficial to a variety of distinct processes, including the modification of nonadiabatic dynamics and molecular photophysical processes. Despite all the efforts placed into understanding how polaritons affect these processes, many unanswered questions still remain in the field. At the present time, the only way to achieve a deeper understanding on how to control the effect of polaritons in chemistry and predict new phenomena is to have a physically sound, accurate and low-cost methodology capable of including all key ingredients responsible for the formation of polaritons, while describing the dynamics of the light and matter entities on an equal footing. Such a framework remains to be explored, and this proposal precisely aims at developing the necessary methodology and simulate a realistic setup of molecular polaritons. The outcomes of this proposal will provide insight on the manipulation of chemical dynamics in polaritonic chemistry and additionally predict plausible modifications of photophysical processes. This will be possible by extending the Ehrenfest+R approach, a promising method for the simulation of coupled photon-molecular dynamics, to SC situations. Taking advantage of its ability to recover quantum effects of light-matter interactions with semiclassical dynamics, we will follow a “NOTsoQUANTUM” approach that will allow for feasible simulations which would otherwise be prohibitive with a full quantum description of both light and matter.
Original text from CORDIS.
Participants
- UNIVERSIDAD AUTONOMA DE MADRID · MadridCoordinatorSpain
- THE TRUSTEES OF THE UNIVERSITY OF PENNSYLVANIA CORP · PhiladelphiaUnited States
Links
Data: CORDIS, © European Union