Tag Archives: The Water Hexamer: Cage Prism or Both. Full Dimensional Quantum Simulations Say Both

Water, water, everywhere in cages, prisms, and books according to new study

Researchers at the University of California at San Diego (UCSD) and at Emory University (Georgia, US) have a better understanding of hexamers found in the smallest of water droplets. From the Aug.16, 2012 news item on Nanowerk,

A new study by researchers at the University of California, San Diego, and Emory University has uncovered fundamental details about the hexamer structures that make up the tiniest droplets of water, the key component of life – and one that scientists still don’t fully understand.

The Aug. 15, 2012 news release by Jan Zverina for UCSD offers an explanation for why scientists would put effort into understanding the structure of tiny water droplets,

“About 60% of our bodies are made of water that effectively mediates all biological processes,” said Francesco Paesani, one of the paper’s corresponding authors who is an assistant professor in the Department of Chemistry and Biochemistry at UC San Diego and a computational researcher with the university’s San Diego Supercomputer Center (SDSC). “Without water, proteins don’t work and life as we know it wouldn’t exist. Understanding the molecular properties of the hydrogen bond network of water is the key to understanding everything else that happens in water. And we still don’t have a precise picture of the molecular structure of liquid water in different environments.”

Researchers know that the unique properties of water are due to its capability of forming a highly flexible but still dense hydrogen bond network which adapts according to the surrounding environment. As described in the JACS [Journal of the American Chemical Society] paper, researchers have determined the relative populations of the different isomers of the water hexamer as they assemble into various configurations called ‘cage’, ‘prism’, and ‘book’.

Here in more technical terms is a discussion about the importance of water hexamers,

The water hexamer is considered the smallest drop of water because it is the smallest water cluster that is three dimensional, i.e., a cluster where the oxygen atoms of the molecules do not lie on the same plane. As such, it is the prototypical system for understanding the properties of the hydrogen bond dynamics in the condensed phases because of its direct connection with ice, as well as with the structural arrangements that occur in liquid water.

This system also allows scientists to better understand the structure and dynamics of water in its liquid state, which plays a central role in many phenomena of relevance to different areas of science, including physics, chemistry, biology, geology, and climate research. For example, the hydration structure around proteins affects their stability and function, water in the active sites of enzymes affects their catalytic power, and the behavior of water adsorbed on atmospheric particles drives the formation of clouds.

The scientists have provided an illustration of two water hexamer structures,

Three-dimensional representations of the prism (left) and cage (right) structures of the water hexamer, the smallest drop of water. The mesh contours represent the actual quantum-mechanical densities of the oxygen (red) and hydrogen (white) atoms. The small yellow spheres represent the hydrogen bonds between the six water molecules. Characterizing the hydrogen-bond topology of the water hexamer at the molecular level is key to understanding the unique and often surprising properties of liquid water, our life matrix. Images courtesy of Volodymyr Babin and Francesco Paesani, UC San Diego.

Here’s the full citation for the research paper if you want to follow up on it or you can read more in either the news item or news release,

The Water Hexamer: Cage, Prism, or Both. Full Dimensional Quantum Simulations Say Both; Yimin Wang, Volodymyr Babin, Joel M. Bowman, and Francesco Paesani; J. Am. Chem. Soc., 2012, 134 (27), pp 11116–11119 DOI: 10.1021/ja304528m

The article is behind a paywall.