Local initiation conditions for water autoionization

• DOI: 10.1073/pnas.1714070115
• Publication Date: 2018-04-30T19:16:02Z
• Authors: Mahmoud Moqadam; Anders Lervik; Enrico Riccardi; Vishwesh Venkatraman; Bjørn Kåre Alsberg; Titus S. van Erp
• Keywords: Autoionization

Significance The dissociation of water is arguably the most fundamental chemical reaction occurring in aqueous phase. Despite that splitting a molecule very seldom occurs, major importance many areas chemistry and biology. Direct experimental probing event still impossible also simulating via accurate computer simulations challenging. Here, we achieved latter specialized rare-event algorithms estimating rates agreement with indirect measurements. Even more interestingly, by rigorous analysis our results identified anomalies structure act as initiators reaction, finding suggests paradigms for steering catalyzing reactions.