Novel approach to simulating deprotonation
One area where the dissociation reaction of organic acids is applicable is the development of models for the formation and dissolution of pollutants. Typically, however, the deprotonation (removal of a hydrogen atom) event only occurs once every 100 nanoseconds, so computational modelling remains a challenge. The EU-funded 'Deprotonation of organic molecules in solution by ab initio MD and rare events simulation techniques' (SIMDEPRO) project investigated the mechanism of deprotonation of different classes of organic molecules in different solvents using a new approach. Experts in electronic structure calculations and statistical mechanics adapted modern techniques such as temperature-accelerated molecular dynamics, the string method and milestoning. These techniques allow scientists to compute the reaction rate, characterise the mechanisms, and calculate the free energy along the reaction path of chemical reactions in realistic conditions. Simulation techniques developed by the project team were implemented in the open source CP2K package(opens in new window) and made available to the scientific community. They were also applied to the study of several other areas relevant to renewable energies, novel self-cleaning materials and ultra-low friction materials for nanofluidics.
