A novel approach to the structure of 1H-containing liquids: the case of liquid water
The primary difficulty with the determination of the structure of liquid water is the huge incoherent inelastic scattering that arises due to the exceptionally high level of spin-incoherency of 1H. As a result of that, more than 95 % of the measured diffraction (using non- polarized neutron beam) signal from pure H2O is useless ('background') from the structural point of view. Spin-incoherence, however, can be bypassed if the neutron beam is polarized; the structure factor of even pure H2O can then be determined, without handling a 'background' which is 20 times larger than the desired coherent scattering. Using the D3 instrument, it would be possible to measure accurate (coherent) static structure factors of liquid water samples, containing a varying proportion of 1H, over a sufficiently wide Q-range. Using the Reverse Monte Carlo technique would make it possible to combine these data sets and construct structural models that would be consistent with measured data. The outcome would be an unquestionable set of partial pair correlation functions (calculated directly from atomic coordinates of the models)for the most important liquid - water.
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TEMLEITNER Laszlo; CUELLO Gabriel; PUSZTAI Laszlo and STUNAULT Anne. (2013). A novel approach to the structure of 1H-containing liquids: the case of liquid water. Institut Laue-Langevin (ILL) doi:10.5291/ILL-DATA.6-02-519
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