Researchers at Johannes Gutenberg University Mainz (JGU) have confirmed the original model of the molecular structure of water and have thus made it possible to resolve a long-standing scientific controversy about the structure of liquid water.
The tetrahedral model was first postulated nearly 100 years ago and it assumes that every water molecule forms a so-called hydrogen bond with four adjacent molecules. This concept was almost toppled in 2004 when an international research group announced that it had experimentally established that water molecules form bonds only with two other molecules.
"The quality of the results was excellent but they merely represent a snapshot of the situation," explained Professor Dr. Thomas Kühne. He has demonstrated the fallacy of the 'double bonding' theory using computer simulations based on new types of combinations of two computational methods recently developed by his group.
Some very special and unique features of water, such as its liquid aggregate state and high boiling point, are attributable to the effect of the hydrogen bonds between the water molecules. The H bonds are formed due to the different charges carried by the oxygen and hydrogen atoms that make up water molecules and the resultant dipolar structure. The traditional, generally accepted view was that water had a tetrahedral structure at room temperature, so that on average each water molecule would be linked with four adjacent molecules via two donor and two acceptor bonds. "In our theoretical approach, the median result we observed over time was always for quadruple bonding," said Kühne. Thanks to the new simulations, he and his colleague Dr. Rhustam Khaliullin have now been able to confirm the old model and also supply an explanation for why double bonding was observed in 2004. According to Kühne, the result was not indicative of double bonding "but of instantaneous asymmetrical fluctuation" only.
There is thus significant asymmetry in the four H bonds of the tetrahedral model because of the different energy of the contacts. This asymmetry is the result of temporary disruptions to the hydrogen bond network, which take the form of extremely short term fluctuations occurring on a timescale of 100 to 200 femtoseconds. These fluctuations mean that one of the two donor or acceptor bonds is temporarily much stronger than the other. But these fluctuations precisely cancel each other out so that, on average over time, the tetrahedral structure is retained.
The results reported in 2004 using x-ray absorption spectroscopy were obtained using water molecules with high levels of momentary asymmetry, which is why essentially only two strong hydrogen bonds were observed in an otherwise tetrahedral structure. "Our findings have important implications as they help reconcile the symmetric and asymmetric views on the structure of water," write the scientists in an article published in Nature Communications. The results may also be relevant to research into molecular and biological systems in aqueous solutions and provide insight into protein folding, for example.
The work of Thomas Kühne's group was undertaken within an interdisciplinary joint project and was funded by the Research Unit Center for Computational Sciences at Johannes Gutenberg University Mainz.
Thomas D. Kühne, Rustam Z. Khaliullin
Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water
Nature Communications, February 2013
Junior Professor Dr. Thomas D. Kühne
Institute of Physical Chemistry
Research Unit Center for Computational Sciences
Johannes Gutenberg University Mainz
D 55099 Mainz, GERMANY
phone +49 6131 39-23699
Petra Giegerich | Source: Informationsdienst Wissenschaft
Further information: www.uni-mainz.de/presse/16217_ENG_HTML.php
Further Reports about: biological system > Bird Communication > computational method > Computational Neuroscience > Computational Sciences > computer simulation > hydrogen atom > hydrogen bonds > Nature Immunology > water molecule
More articles from Life Sciences:
New way to improve antibiotic production
18.06.2013 | Norwich BioScience Institutes
Missing enzyme linked to drug addiction
18.06.2013 | The Endocrine Society
... two engines aircraft project “Elektro E6”.
The countdown has been started for opening the gates again for the worldwide leading aviation and space event in Le Bourget, Paris from June 17th - 23rd, 2013.
EADCO & PC-Aero will present at the Paris Air Show in Hall H4 booth F-7 their new future aircraft and innovative project: ...
Siemens scientists have developed new kinds of ceramics in which they can embed transformers.
The new development allows power supply transformers to be reduced to one fifth of their current size so that the normally separate switched-mode power supply units of light-emitting diodes can be integrated into the module's heat sink.
The new technology was developed in cooperation with industrial and research partners who ...
Cheaper clean-energy technologies could be made possible thanks to a new discovery.
Led by Raymond Schaak, a professor of chemistry at Penn State University, research team members have found that an important chemical reaction that generates hydrogen from water is effectively triggered -- or catalyzed -- by a nanoparticle composed of nickel and phosphorus, two inexpensive elements that are abundant on Earth. ...
The Fraunhofer Institute for Laser Technology ILT generated a lot of interest at the LASER World of Photonics 2013 trade fair with its numerous industrial laser technology innovations.
Its highlights included beam sources and manufacturing processes for ultrashort laser pulses as well as ways to systematically optimize machining processes using computer simulations. There was even a specialist booth at the fair dedicated to the revolutionary technological potential of digital photonic production.
Now in its fortieth year, LASER World ...
It's not reruns of "The Jetsons", but researchers working at the National Institute of Standards and Technology (NIST) have developed a new microscopy technique that uses a process similar to how an old tube television produces a picture—cathodoluminescence—to image nanoscale features.
Combining the best features of optical and scanning electron microscopy, the fast, versatile, and high-resolution technique allows scientists to view surface and subsurface features potentially as small as 10 nanometers in size.
The new microscopy technique, described in the journal AIP Advances,* uses a beam of electrons to excite a specially ...
18.06.2013 | Materials Sciences
18.06.2013 | Health and Medicine
18.06.2013 | Life Sciences
14.06.2013 | Event News
13.06.2013 | Event News
10.06.2013 | Event News