Obiettivo Earth’s atmosphere is a massive photochemical reactor, and human activities are changing its chemical composition, impacting both climate and air quality. Detailed chemical mechanisms – constructed from coupled kinetic networks of thousands of elementary reactions – are crucial in advancing our fundamental understanding of atmospheric chemistry, and developing reliable predictive models. Because the elementary mechanistic details of volatile organic compound (VOC) oxidation are often beyond the reach of experiment, in silico molecular kinetics studies (utilizing ab initio quantum chemistry and nonequilibrium statistical mechanics) are increasingly used to construct atmospheric chemistry models – particularly for describing VOC kinetics on electronic ground states.For electronic excited states, in silico studies of VOC kinetics remain an almost entirely unexplored horizon, even though light absorption and dynamics on excited states initiate most of the atmosphere’s chemistry. Neglect of excited states is increasingly problematic: for example, standard ground-state oxidation kinetics cannot explain experimental results for isoprene and toluene, two of the troposphere’s most abundant VOCs. By fusing state-of-the-art ab initio quantum chemistry, excited-state dynamics, and nonequilibrium statistical mechanics, we will carry out detailed investigations of atmospheric VOC intermediates, developing new software tools, methods, and results for direct comparison with experiments. These tools will enable theoretical chemists and atmospheric modelers to calculate in silico absorption cross-sections, quantum yields, and photolysis rate coefficients for electronic excited states of key VOCs, providing insight into how excited-state dynamics impact atmospheric chemistry on global and regional scales. This project will blaze a trail in an exciting new area of physical chemistry, tightening the link between fundamental in silico chemical dynamics and applied atmospheric chemistry. Campo scientifico natural scienceschemical scienceselectrochemistryelectrolysisnatural scienceschemical sciencesphysical chemistryphotochemistrynatural scienceschemical sciencesphysical chemistryquantum chemistrynatural sciencesphysical sciencesopticsspectroscopyabsorption spectroscopynatural sciencesphysical sciencesclassical mechanicsstatistical mechanics Parole chiave Excited-state dynamics Atmospheric Chemistry Nonadiabatic effects Kinetic models Oxidation chemistry Programma(i) H2020-EU.1.3. - EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions Main Programme H2020-EU.1.3.2. - Nurturing excellence by means of cross-border and cross-sector mobility Argomento(i) MSCA-IF-2015-EF - Marie Skłodowska-Curie Individual Fellowships (IF-EF) Invito a presentare proposte H2020-MSCA-IF-2015 Vedi altri progetti per questo bando Meccanismo di finanziamento MSCA-IF - Marie Skłodowska-Curie Individual Fellowships (IF) Coordinatore UNIVERSITY OF BRISTOL Contribution nette de l'UE € 183 454,80 Indirizzo BEACON HOUSE QUEENS ROAD BS8 1QU Bristol Regno Unito Mostra sulla mappa Regione South West (England) Gloucestershire, Wiltshire and Bristol/Bath area Bristol, City of Tipo di attività Higher or Secondary Education Establishments Collegamenti Contatta l’organizzazione Opens in new window Sito web Opens in new window Partecipazione a programmi di R&I dell'UE Opens in new window Rete di collaborazione HORIZON Opens in new window Costo totale € 183 454,80
