What is it about?

Water molecules can be arranged in single files within the cavities of porous materials known as Zeolites. Our main target was to study, by computer simulation, these fascinating water chains. We wanted to understand the effect of the zeolite structure on the stability of the water chains. Hence, we studied the water chains in two very similar zeolites, having straight channels of close diameters but also subtle differences in their structure.

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Why is it important?

We found that tiny differences in the zeolite structure cause a different behaviour of the water chains. The water chains are less stable when the zeolite framework is highly symmetric.


We found the relation between the stability of the water chain and the structure of the porous material. This knowledge can be very useful to fabricate new materials by incorporating molecules in porous hosts.

Gloria Tabacchi
university of insubria

Read the Original

This page is a summary of: Water Molecules in Single File:  First-Principles Studies of One-Dimensional Water Chains in Zeolites, The Journal of Physical Chemistry B, April 2001, American Chemical Society (ACS),
DOI: 10.1021/jp002752l.
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