Polariton-Assisted InterMolecular Interactions

Descripción del proyecto

Nuevos conocimientos sobre las reacciones moleculares con polaritones

La química polaritónica es un campo emergente que examina cómo la luz modifica el comportamiento químico. Cuando las moléculas se encuentran confinadas dentro de cavidades micrométricas, pueden acoplarse con la luz para formar polaritones. Los polaritones son estados híbridos de luz y materia que pueden alterar las estructuras moleculares, las interacciones y las vías de reacción. Datos experimentales sugieren que los polaritones pueden influir en la velocidad y la eficiencia de las reacciones químicas, pero la base teórica sigue sin estar plenamente establecida. En el proyecto PAIMI, financiado con fondos europeos, se desarrollarán modelos avanzados y herramientas informáticas para estudiar cómo la luz infrarroja en cavidades afecta a las moléculas y sus interacciones. Comprender mejor estos mecanismos permitirá desarrollar nuevas estrategias para controlar reacciones químicas con luz.

Objetivo

Polaritonic chemistry is a new field of research bridging chemistry with quantum optics. It has been shown that confining molecules into microscale optical cavities can lead to the formation of polaritons, hybrid light-matter states offering a unique way to design and control chemical processes at the molecular level. The formation of polaritons can influence molecular structure, chemical reactivity and intermolecular interactions, and result in controlling chemical transformations, energy transfer, and internal motions of molecules. In the last five years it has been shown experimentally that polaritons in microfluidic infrared cavities can change the kinetics and thermodynamics of thermally activated chemical reactions. Despite much effort, theory is not yet able to provide a full understanding of these results. In addition to chemical reactions, the spectroscopy of molecular polaritons is also of high interest. The central questions we are looking to find answers to include a) How does the interaction with infrared cavity radiation manifest in the properties of rovibrational states of complex (multi)molecular systems? b) How does resonant light-matter interaction between the cavity modes and the molecules influence the interaction and coupling among the various degrees of freedom in weakly bound molecular complexes? c) What new phenomena can be learned from the collective polaritonic states simulated using realistic molecular models and/or large number of molecules? This project aims to extend the field of (ro)vibrational polaritonic chemistry by (a) delivering high-accuracy theoretical models and related computational tools capable of treating medium sized (floppy) molecular systems in an IR cavity, (b) revealing the characteristic phenomena which occur when weakly bound molecular complexes interact with IR cavity radiation, (c) extending simulations to the collective states of large number of molecules by exploiting massively parallel code implementation.