Quantum fluctuations of hydrogen nuclei in water
© 2013 EPFL
Nuclear quantum effects dramatically increase the magnitude of hydrogen bond fluctuations in liquid water, as demonstrated by computer simulations recently published in PNAS.
Computer simulations performed at the laboratory of Computational Science and Modelling have shown that the quantum mechanical behavior of hydrogen nuclei affects dramatically the extent of fluctuations of protons along hydrogen bonds in liquid water at room temperature. One in a thousand hydrogen atoms experience quantum-driven, transient autoprotolysis events, four orders of magnitude more often than if nuclei are treated as classical particles.
As discussed on the PNAS blog, this finding may be relevant to achieve a more quantitative understanding of the behavior of water in confinement, at interfaces and close to charged species.