How water receives its excellent homes

Water is liquid at room temperature -- astounding for this kind of small molecule. Insights into the reasons are furnished with the aid of a brand new simulation approach, which has its origins in brain research.

the usage of synthetic neural networks, researchers in Bochum and Vienna have examined the atomic interactions of water molecules. based totally on their findings, they give an explanation for the melting temperature of ice and the density maximum at four degrees Celsius -- based entirely on pc simulations.

The newly developed method is simply as precise as quantum mechanical calculations, but is one hundred,000 instances faster. The teams of PD Dr. Jörg Behler of the Ruhr-Universität Bochum and Prof. Dr. Christoph Dellago of the university of Vienna describe the paintings inside the magazine lawsuits of the country wide Academy of Sciences or PNAS.

Uncommon houses

Water has a number of houses that cannot be understood completely on the premise of its chemical composition. It reaches its maximum density at 4 stages Celsius, in order that ice floats on liquid water. it's also unusual that this sort of small molecule is liquid at room temperature and now not gaseous. An essential role in those phenomena is performed by using hydrogen bonds.

The analyses confirmed that van der Waals interactions are decisive for the geometry and versatility of those hydrogen bonds. on this way they decide the traits of water, although they exert simplest very vulnerable forces, weaker, for example, than electrostatic interactions.

Approach from mind studies

Jörg Behler evolved the method based on an approach that in the beginning had been devised for mind research. The neural networks analyze the forces between the person atoms as a characteristic of their geometric arrangement. "we will thus carry out laptop simulations that might now not be viable with traditional quantum mechanical strategies, due to the fact the computational attempt could be too excessive even for a supercomputer," says the head of an impartial Junior research organization on the Bochum Chair for Theoretical Chemistry.

Dr. Tobias Morawietz implemented the approach for the first time in his doctoral paintings to have a look at the traits of water. The simulations had been accomplished inside the context of Bochum's Cluster of Excellence Resolv, in close collaboration with Andreas Singraber in the organization of Christoph Dellago at the university of Vienna. Tobias Morawietz additionally did some of his simulations there; today he's continuing his studies in Vienna as a post-doctoral researcher.