Local initiation conditions for water autoionization
0103 physical sciences
Science General
01 natural sciences
DOI:
10.1073/pnas.1714070115
Publication Date:
2018-04-30T19:16:02Z
AUTHORS (6)
ABSTRACT
Significance
The dissociation of water is arguably the most fundamental chemical reaction occurring in the aqueous phase. Despite that the splitting of a water molecule very seldom occurs, the reaction is of major importance in many areas of chemistry and biology. Direct experimental probing of the event is still impossible and also simulating the event via accurate computer simulations is challenging. Here, we achieved the latter via specialized rare-event algorithms estimating rates of dissociation in agreement with indirect experimental measurements. Even more interestingly, by a rigorous analysis of our results we identified anomalies in the water structure that act as initiators of the reaction, a finding that suggests paradigms for steering and catalyzing chemical reactions.
SUPPLEMENTAL MATERIAL
Coming soon ....
REFERENCES (50)
CITATIONS (65)
EXTERNAL LINKS
PlumX Metrics
RECOMMENDATIONS
FAIR ASSESSMENT
Coming soon ....
JUPYTER LAB
Coming soon ....