Chemistry
Heinrich-Heine-Universität Düsseldorf
Institut für Physikalische Chemie, Theorie und Simulation komplexer Systeme
In atmospheric chemistry, various radical species can react with each other. Due to the nature of those radical reactions, there is no chemical selectivity in the reaction products and therefore a plethora of different intermediates and products can come up. Hereby, the resulting molecular species can interact with each other, leading to a highly non-linear system. To describe this properly, a chemical reaction network composed of all relevant reactions needs to be constructed. With knowledge about thermodynamic and kinetic information of all molecular species and reactions, respectively, a kinetic model can be constructed which can be used to explain the complex behavior of these coupled chemical reactions. We want to construct a chemical reaction network by purely computational methods built on computational methods. For this, we want to combine molecular dynamics with quantum chemistry, which is accelerated by graphics processing units (GPUs).